Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5632. 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 24-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=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=203/3(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=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Boat_TS_QST3 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99918 0.20317 -0.15033 C 1.87946 -0.44105 0.18057 C 0.5603 0.21214 0.4901 C -0.5603 -0.21214 -0.4901 C -1.87946 0.44105 -0.18057 C -2.99918 -0.20317 0.15032 H 1.89033 -1.53193 0.22553 H 3.03687 1.28939 -0.20996 H 3.92239 -0.32655 -0.3701 H 0.2436 -0.05324 1.50924 H 0.67351 1.30407 0.47004 H -0.2436 0.05324 -1.50924 H -0.67351 -1.30407 -0.47004 H -1.89033 1.53193 -0.22553 H -3.03687 -1.28939 0.20996 H -3.9224 0.32654 0.3701 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5603 -0.21214 -0.4901 C -1.87946 0.44105 -0.18057 C -2.99918 -0.20317 0.15032 C 2.99918 0.20317 -0.15033 C 1.87946 -0.44105 0.18057 C 0.5603 0.21214 0.4901 H 1.89033 -1.53193 0.22553 H 3.03687 1.28939 -0.20996 H 3.92239 -0.32655 -0.3701 H 0.2436 -0.05324 1.50924 H 0.67351 1.30407 0.47004 H -0.2436 0.05324 -1.50924 H -0.67351 -1.30407 -0.47004 H -1.89033 1.53193 -0.22553 H -3.03687 -1.28939 0.20996 H -3.9224 0.32654 0.3701 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07009 1.20632 0.17832 C 1.3898 -0.00012 -0.4139 C 1.06989 -1.20647 0.17838 C -1.0701 -1.2063 0.17833 C -1.3898 0.00012 -0.41392 C -1.06988 1.20646 0.17838 H 1.27609 -2.12399 -0.34027 H 1.09604 -1.28107 1.24971 H -1.27647 -2.12377 -0.34032 H 1.27648 2.12376 -0.34036 H 1.09623 1.28097 1.24965 H -1.09626 -1.28089 1.24966 H 1.56713 -0.00016 -1.47556 H -1.56712 0.00016 -1.47558 H -1.096 1.281 1.24972 H -1.27607 2.12399 -0.34023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.14 6.0196 1.5481 estimate D2E/DX2 ! ! R3 R(1,8) 2.7084 1.0885 3.908 estimate D2E/DX2 ! ! R4 R(1,9) 4.1067 1.0868 4.4858 estimate D2E/DX2 ! ! R5 R(1,12) 3.468 3.5192 1.0997 estimate D2E/DX2 ! ! R6 R(1,13) 2.1066 3.9828 1.098 estimate D2E/DX2 ! ! R7 R(2,3) 1.3815 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(2,7) 2.1282 1.0919 4.2742 estimate D2E/DX2 ! ! R9 R(2,14) 3.1417 4.2742 1.0919 estimate D2E/DX2 ! ! R10 R(3,4) 2.14 1.5481 6.0196 estimate D2E/DX2 ! ! R11 R(3,10) 3.3767 1.0997 3.5192 estimate D2E/DX2 ! ! R12 R(3,11) 2.7084 1.098 3.9828 estimate D2E/DX2 ! ! R13 R(3,15) 3.4679 3.908 1.0885 estimate D2E/DX2 ! ! R14 R(3,16) 4.1066 4.4858 1.0868 estimate D2E/DX2 ! ! R15 R(4,5) 1.3815 1.5042 1.3335 estimate D2E/DX2 ! ! R16 R(4,8) 2.4178 3.908 1.0885 estimate D2E/DX2 ! ! R17 R(4,9) 1.0739 4.4858 1.0868 estimate D2E/DX2 ! ! R18 R(4,12) 1.0742 1.0997 3.5192 estimate D2E/DX2 ! ! R19 R(4,13) 3.3384 1.098 3.9828 estimate D2E/DX2 ! ! R20 R(5,6) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R21 R(5,7) 3.4094 4.2742 1.0919 estimate D2E/DX2 ! ! R22 R(5,14) 1.0764 1.0919 4.2742 estimate D2E/DX2 ! ! R23 R(6,10) 2.5722 3.5192 1.0997 estimate D2E/DX2 ! ! R24 R(6,11) 2.4177 3.9828 1.098 estimate D2E/DX2 ! ! R25 R(6,15) 1.0742 1.0885 3.908 estimate D2E/DX2 ! ! R26 R(6,16) 1.0739 1.0868 4.4858 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3856 28.1507 112.675 estimate D2E/DX2 ! ! A2 A(2,1,8) 50.6046 121.6515 128.7282 estimate D2E/DX2 ! ! A3 A(2,1,9) 50.9454 121.8691 151.8784 estimate D2E/DX2 ! ! A4 A(2,1,12) 69.554 45.6944 109.7837 estimate D2E/DX2 ! ! A5 A(2,1,13) 26.9628 20.414 109.7347 estimate D2E/DX2 ! ! A6 A(6,1,12) 51.3451 25.6056 108.1906 estimate D2E/DX2 ! ! A7 A(6,1,13) 103.6508 19.878 109.6109 estimate D2E/DX2 ! ! A8 A(8,1,9) 46.4269 116.4788 24.2244 estimate D2E/DX2 ! ! A9 A(12,1,13) 88.8071 26.2557 106.6559 estimate D2E/DX2 ! ! A10 A(1,2,3) 121.6834 125.2859 125.2857 estimate D2E/DX2 ! ! A11 A(1,2,7) 147.6011 118.9809 17.3741 estimate D2E/DX2 ! ! A12 A(1,2,14) 85.8121 119.6042 115.7286 estimate D2E/DX2 ! ! A13 A(3,2,7) 26.0145 115.7285 119.6041 estimate D2E/DX2 ! ! A14 A(3,2,14) 85.814 17.3741 118.981 estimate D2E/DX2 ! ! A15 A(2,3,4) 103.3852 112.675 28.1508 estimate D2E/DX2 ! ! A16 A(2,3,10) 19.7361 109.7837 45.6943 estimate D2E/DX2 ! ! A17 A(2,3,11) 50.6047 109.7346 20.4139 estimate D2E/DX2 ! ! A18 A(2,3,15) 69.5562 128.7281 121.6515 estimate D2E/DX2 ! ! A19 A(2,3,16) 50.9459 151.8782 121.869 estimate D2E/DX2 ! ! A20 A(4,3,10) 93.503 108.1907 25.6057 estimate D2E/DX2 ! ! A21 A(4,3,11) 90.5535 109.6109 19.8781 estimate D2E/DX2 ! ! A22 A(10,3,11) 32.2648 106.6559 26.2556 estimate D2E/DX2 ! ! A23 A(15,3,16) 25.9098 24.2244 116.4789 estimate D2E/DX2 ! ! A24 A(3,4,5) 103.3854 112.675 28.1507 estimate D2E/DX2 ! ! A25 A(3,4,12) 91.3938 108.1906 25.6056 estimate D2E/DX2 ! ! A26 A(3,4,13) 37.8218 109.6109 19.878 estimate D2E/DX2 ! ! A27 A(5,4,8) 115.1073 128.7282 121.6515 estimate D2E/DX2 ! ! A28 A(5,4,9) 119.6401 151.8784 121.8691 estimate D2E/DX2 ! ! A29 A(5,4,12) 118.8521 109.7837 45.6944 estimate D2E/DX2 ! ! A30 A(5,4,13) 69.8128 109.7347 20.414 estimate D2E/DX2 ! ! A31 A(8,4,9) 111.0849 24.2244 116.4788 estimate D2E/DX2 ! ! A32 A(12,4,13) 122.574 106.6559 26.2557 estimate D2E/DX2 ! ! A33 A(4,5,6) 121.6812 125.2857 125.2859 estimate D2E/DX2 ! ! A34 A(4,5,7) 42.7531 17.3741 118.9809 estimate D2E/DX2 ! ! A35 A(4,5,14) 117.4522 115.7286 119.6042 estimate D2E/DX2 ! ! A36 A(6,5,7) 110.7135 119.6041 115.7285 estimate D2E/DX2 ! ! A37 A(6,5,14) 117.4526 118.981 17.3741 estimate D2E/DX2 ! ! A38 A(1,6,5) 103.386 28.1508 112.675 estimate D2E/DX2 ! ! A39 A(1,6,10) 24.1889 25.6057 108.1907 estimate D2E/DX2 ! ! A40 A(1,6,11) 26.372 19.8781 109.6109 estimate D2E/DX2 ! ! A41 A(5,6,10) 115.8619 45.6943 109.7837 estimate D2E/DX2 ! ! A42 A(5,6,11) 115.111 20.4139 109.7346 estimate D2E/DX2 ! ! A43 A(5,6,15) 118.8524 121.6515 128.7281 estimate D2E/DX2 ! ! A44 A(5,6,16) 119.6404 121.869 151.8782 estimate D2E/DX2 ! ! A45 A(10,6,11) 42.3603 26.2556 106.6559 estimate D2E/DX2 ! ! A46 A(15,6,16) 114.6862 116.4789 24.2244 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.751 -26.209 -118.5882 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 17.7099 -6.7083 60.6127 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 14.7264 0.7188 -155.467 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 17.9913 179.8959 -79.0621 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -46.441 -179.5641 -143.8502 estimate D2E/DX2 ! ! D6 D(9,1,2,7) -43.1761 -0.387 -67.4453 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -25.4614 -58.335 120.7589 estimate D2E/DX2 ! ! D8 D(12,1,2,14) 56.9995 -38.8342 -60.0401 estimate D2E/DX2 ! ! D9 D(13,1,2,3) -158.6072 -72.3206 3.8453 estimate D2E/DX2 ! ! D10 D(13,1,2,14) -76.1462 -52.8198 -176.9537 estimate D2E/DX2 ! ! D11 D(2,1,6,5) -0.0049 179.9995 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,10) -124.3728 61.7107 58.4387 estimate D2E/DX2 ! ! D13 D(2,1,6,11) 120.1317 132.3276 -57.4969 estimate D2E/DX2 ! ! D14 D(12,1,6,5) -49.4517 -61.711 -58.4387 estimate D2E/DX2 ! ! D15 D(12,1,6,10) -173.8196 -179.9998 180.0 estimate D2E/DX2 ! ! D16 D(12,1,6,11) 70.6849 -109.3829 64.0643 estimate D2E/DX2 ! ! D17 D(13,1,6,5) 27.74 -132.3282 57.4969 estimate D2E/DX2 ! ! D18 D(13,1,6,10) -96.6279 109.383 -64.0644 estimate D2E/DX2 ! ! D19 D(13,1,6,11) 147.8766 179.9999 179.9999 estimate D2E/DX2 ! ! D20 D(1,2,3,4) 64.7542 118.588 26.2087 estimate D2E/DX2 ! ! D21 D(1,2,3,10) 3.2629 -120.7591 58.3351 estimate D2E/DX2 ! ! D22 D(1,2,3,11) -14.7257 -3.8455 72.3204 estimate D2E/DX2 ! ! D23 D(1,2,3,15) 25.4598 155.4667 -0.7186 estimate D2E/DX2 ! ! D24 D(1,2,3,16) 46.4376 143.8499 179.5641 estimate D2E/DX2 ! ! D25 D(7,2,3,4) -111.2562 -60.6128 6.7079 estimate D2E/DX2 ! ! D26 D(7,2,3,10) -172.7475 60.04 38.8343 estimate D2E/DX2 ! ! D27 D(7,2,3,11) 169.2639 176.9536 52.8196 estimate D2E/DX2 ! ! D28 D(14,2,3,15) -57.0001 79.0618 -179.8958 estimate D2E/DX2 ! ! D29 D(14,2,3,16) -36.0223 67.445 0.3869 estimate D2E/DX2 ! ! D30 D(2,3,4,5) -0.0019 180.0 179.9995 estimate D2E/DX2 ! ! D31 D(2,3,4,12) -120.1318 -58.4387 -61.711 estimate D2E/DX2 ! ! D32 D(2,3,4,13) 27.7447 57.4969 -132.3282 estimate D2E/DX2 ! ! D33 D(10,3,4,5) 17.2934 58.4387 61.7107 estimate D2E/DX2 ! ! D34 D(10,3,4,12) -102.8364 180.0 -179.9998 estimate D2E/DX2 ! ! D35 D(10,3,4,13) 45.04 -64.0644 109.383 estimate D2E/DX2 ! ! D36 D(11,3,4,5) 49.4474 -57.4969 132.3276 estimate D2E/DX2 ! ! D37 D(11,3,4,12) -70.6825 64.0643 -109.3829 estimate D2E/DX2 ! ! D38 D(11,3,4,13) 77.194 179.9999 179.9999 estimate D2E/DX2 ! ! D39 D(3,4,5,6) -64.7529 -118.5882 -26.209 estimate D2E/DX2 ! ! D40 D(3,4,5,14) 93.8546 60.6127 -6.7083 estimate D2E/DX2 ! ! D41 D(8,4,5,6) -39.6495 -155.467 0.7188 estimate D2E/DX2 ! ! D42 D(8,4,5,7) 47.1804 -79.0621 179.8959 estimate D2E/DX2 ! ! D43 D(9,4,5,6) -176.0129 -143.8502 -179.5641 estimate D2E/DX2 ! ! D44 D(9,4,5,7) -89.183 -67.4453 -0.387 estimate D2E/DX2 ! ! D45 D(12,4,5,6) 34.4337 120.7589 -58.335 estimate D2E/DX2 ! ! D46 D(12,4,5,14) -166.9587 -60.0401 -38.8342 estimate D2E/DX2 ! ! D47 D(13,4,5,6) -82.4612 3.8453 -72.3206 estimate D2E/DX2 ! ! D48 D(13,4,5,14) 76.1463 -176.9537 -52.8198 estimate D2E/DX2 ! ! D49 D(4,5,6,1) 64.7566 26.2087 118.588 estimate D2E/DX2 ! ! D50 D(4,5,6,10) 86.834 58.3351 -120.7591 estimate D2E/DX2 ! ! D51 D(4,5,6,11) 39.6532 72.3204 -3.8455 estimate D2E/DX2 ! ! D52 D(4,5,6,15) -34.432 -0.7186 155.4667 estimate D2E/DX2 ! ! D53 D(4,5,6,16) 176.0121 179.5641 143.8499 estimate D2E/DX2 ! ! D54 D(7,5,6,1) 18.3175 6.7079 -60.6128 estimate D2E/DX2 ! ! D55 D(7,5,6,10) 40.3949 38.8343 60.04 estimate D2E/DX2 ! ! D56 D(7,5,6,11) -6.7859 52.8196 176.9536 estimate D2E/DX2 ! ! D57 D(14,5,6,15) 166.9605 -179.8958 79.0618 estimate D2E/DX2 ! ! D58 D(14,5,6,16) 17.4046 0.3869 67.445 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070086 1.206315 0.178323 2 6 0 1.389800 -0.000120 -0.413896 3 6 0 1.069888 -1.206474 0.178377 4 6 0 -1.070103 -1.206304 0.178328 5 6 0 -1.389800 0.000122 -0.413920 6 6 0 -1.069880 1.206461 0.178383 7 1 0 1.276086 -2.123986 -0.340270 8 1 0 1.096039 -1.281067 1.249712 9 1 0 -1.276472 -2.123774 -0.340323 10 1 0 1.276483 2.123761 -0.340365 11 1 0 1.096227 1.280966 1.249653 12 1 0 -1.096264 -1.280893 1.249664 13 1 0 1.567134 -0.000156 -1.475559 14 1 0 -1.567116 0.000159 -1.475583 15 1 0 -1.095999 1.281002 1.249720 16 1 0 -1.276065 2.123994 -0.340228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412789 1.381456 0.000000 4 C 3.225080 2.802986 2.139990 0.000000 5 C 2.802980 2.779600 2.802990 1.381459 0.000000 6 C 2.139966 2.802973 3.225036 2.412765 1.381457 7 H 3.376726 2.128182 1.073937 2.572097 3.409429 8 H 2.708435 2.120074 1.074247 2.417773 3.254000 9 H 4.106680 3.409446 2.572137 1.073936 2.128190 10 H 1.073938 2.128172 3.376720 4.106683 3.409446 11 H 1.074245 2.120085 2.708446 3.468030 3.253977 12 H 3.468003 3.253970 2.417727 1.074248 2.120064 13 H 2.106646 1.076372 2.106647 3.338436 3.141742 14 H 3.338421 3.141741 3.338463 2.106656 1.076369 15 H 2.417725 3.253934 3.467907 2.708366 2.120064 16 H 2.572053 3.409417 4.106636 3.376715 2.128191 6 7 8 9 10 6 C 0.000000 7 H 4.106633 0.000000 8 H 3.467960 1.808583 0.000000 9 H 3.376714 2.552557 2.977780 0.000000 10 H 2.572151 4.247747 3.762148 4.955717 0.000000 11 H 2.417682 3.762167 2.562033 4.444094 1.808577 12 H 2.708370 2.977707 2.192303 1.808586 4.444073 13 H 3.338457 2.425746 3.047912 3.726205 2.425731 14 H 2.106659 3.726221 4.020096 2.425774 3.726186 15 H 1.074245 4.443962 3.371829 3.762088 2.977798 16 H 1.073935 4.955684 4.444011 4.247767 2.552548 11 12 13 14 15 11 H 0.000000 12 H 3.371963 0.000000 13 H 3.047919 4.020052 0.000000 14 H 4.020046 3.047912 3.134251 0.000000 15 H 2.192225 2.561895 4.020049 3.047916 0.000000 16 H 2.977614 3.762092 3.726228 2.425782 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070086 -1.206315 0.178323 2 6 0 -1.389800 0.000120 -0.413896 3 6 0 -1.069888 1.206474 0.178377 4 6 0 1.070103 1.206304 0.178328 5 6 0 1.389800 -0.000122 -0.413920 6 6 0 1.069880 -1.206461 0.178383 7 1 0 -1.276086 2.123986 -0.340270 8 1 0 -1.096039 1.281067 1.249712 9 1 0 1.276472 2.123774 -0.340323 10 1 0 -1.276483 -2.123761 -0.340365 11 1 0 -1.096227 -1.280966 1.249653 12 1 0 1.096264 1.280893 1.249664 13 1 0 -1.567134 0.000157 -1.475559 14 1 0 1.567116 -0.000159 -1.475583 15 1 0 1.095999 -1.281002 1.249720 16 1 0 1.276065 -2.123994 -0.340228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349167 3.7587038 2.3801687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8309271121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802488 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 ********************************************************************** 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 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17068 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12986 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31743 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47396 1.61231 1.78589 Alpha virt. eigenvalues -- 1.84857 1.86658 1.97390 2.11065 2.63462 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342120 0.439225 -0.105802 -0.020008 -0.032993 0.081181 2 C 0.439225 5.281974 0.439231 -0.032992 -0.086029 -0.032995 3 C -0.105802 0.439231 5.342109 0.081177 -0.032993 -0.020010 4 C -0.020008 -0.032992 0.081177 5.342109 0.439229 -0.105810 5 C -0.032993 -0.086029 -0.032993 0.439229 5.281981 0.439227 6 C 0.081181 -0.032995 -0.020010 -0.105810 0.439227 5.342117 7 H 0.003247 -0.044226 0.392456 -0.009491 0.000417 0.000120 8 H 0.000909 -0.054303 0.395188 -0.016282 -0.000075 0.000332 9 H 0.000120 0.000417 -0.009490 0.392457 -0.044225 0.003247 10 H 0.392457 -0.044228 0.003247 0.000120 0.000417 -0.009490 11 H 0.395186 -0.054301 0.000909 0.000332 -0.000075 -0.016286 12 H 0.000332 -0.000075 -0.016283 0.395188 -0.054305 0.000909 13 H -0.043468 0.407756 -0.043467 0.000474 -0.000293 0.000474 14 H 0.000474 -0.000293 0.000474 -0.043465 0.407755 -0.043465 15 H -0.016285 -0.000075 0.000333 0.000909 -0.054305 0.395189 16 H -0.009493 0.000417 0.000120 0.003247 -0.044224 0.392456 7 8 9 10 11 12 1 C 0.003247 0.000909 0.000120 0.392457 0.395186 0.000332 2 C -0.044226 -0.054303 0.000417 -0.044228 -0.054301 -0.000075 3 C 0.392456 0.395188 -0.009490 0.003247 0.000909 -0.016283 4 C -0.009491 -0.016282 0.392457 0.000120 0.000332 0.395188 5 C 0.000417 -0.000075 -0.044225 0.000417 -0.000075 -0.054305 6 C 0.000120 0.000332 0.003247 -0.009490 -0.016286 0.000909 7 H 0.468341 -0.023486 -0.000081 -0.000059 -0.000029 0.000226 8 H -0.023486 0.477433 0.000226 -0.000029 0.001744 -0.001575 9 H -0.000081 0.000226 0.468338 -0.000001 -0.000004 -0.023486 10 H -0.000059 -0.000029 -0.000001 0.468344 -0.023487 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.023487 0.477432 -0.000069 12 H 0.000226 -0.001575 -0.023486 -0.000004 -0.000069 0.477433 13 H -0.002370 0.002374 -0.000007 -0.002370 0.002374 -0.000006 14 H -0.000007 -0.000006 -0.002369 -0.000007 -0.000006 0.002374 15 H -0.000004 -0.000069 -0.000029 0.000226 -0.001575 0.001745 16 H -0.000001 -0.000004 -0.000059 -0.000081 0.000226 -0.000029 13 14 15 16 1 C -0.043468 0.000474 -0.016285 -0.009493 2 C 0.407756 -0.000293 -0.000075 0.000417 3 C -0.043467 0.000474 0.000333 0.000120 4 C 0.000474 -0.043465 0.000909 0.003247 5 C -0.000293 0.407755 -0.054305 -0.044224 6 C 0.000474 -0.043465 0.395189 0.392456 7 H -0.002370 -0.000007 -0.000004 -0.000001 8 H 0.002374 -0.000006 -0.000069 -0.000004 9 H -0.000007 -0.002369 -0.000029 -0.000059 10 H -0.002370 -0.000007 0.000226 -0.000081 11 H 0.002374 -0.000006 -0.001575 0.000226 12 H -0.000006 0.002374 0.001745 -0.000029 13 H 0.469744 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469737 0.002374 -0.002369 15 H -0.000006 0.002374 0.477432 -0.023485 16 H -0.000007 -0.002369 -0.023485 0.468334 Mulliken charges: 1 1 C -0.427203 2 C -0.219503 3 C -0.427199 4 C -0.427195 5 C -0.219509 6 C -0.427197 7 H 0.214946 8 H 0.217624 9 H 0.214945 10 H 0.214943 11 H 0.217628 12 H 0.217626 13 H 0.208757 14 H 0.208759 15 H 0.217626 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010746 3 C 0.005372 4 C 0.005377 5 C -0.010750 6 C 0.005380 Electronic spatial extent (au): = 587.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7151 ZZ= -36.1433 XY= 0.0009 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1785 ZZ= 2.7504 XY= 0.0009 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0001 XXZ= -2.2487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1829 YYYY= -307.7759 ZZZZ= -89.1404 XXXY= 0.0063 XXXZ= 0.0003 YYYX= 0.0024 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -116.4717 XXZZ= -75.9975 YYZZ= -68.2319 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= 0.0003 N-N= 2.288309271121D+02 E-N=-9.960073590878D+02 KE= 2.312134522655D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004664 -0.000006857 -0.000006570 2 6 0.000001785 -0.000002309 0.000013877 3 6 0.000004787 0.000006534 -0.000009883 4 6 -0.000004804 0.000011358 -0.000005652 5 6 -0.000000307 -0.000002822 0.000018289 6 6 -0.000000185 -0.000005717 -0.000012876 7 1 -0.000000030 0.000002029 -0.000000626 8 1 -0.000004560 0.000001286 0.000000881 9 1 0.000002549 0.000001068 -0.000001773 10 1 -0.000004619 -0.000001472 -0.000000701 11 1 0.000001001 -0.000002673 0.000001730 12 1 0.000001701 -0.000000443 0.000000064 13 1 -0.000004104 -0.000000073 0.000001938 14 1 0.000003294 0.000000658 0.000000509 15 1 0.000000497 0.000000423 0.000001585 16 1 -0.000001671 -0.000000990 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018289 RMS 0.000005239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009451 RMS 0.000002090 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01063 0.01353 0.01570 0.01693 0.01794 Eigenvalues --- 0.01942 0.02017 0.02180 0.02272 0.02398 Eigenvalues --- 0.02681 0.02696 0.02789 0.03025 0.03074 Eigenvalues --- 0.03518 0.03734 0.04423 0.04840 0.05294 Eigenvalues --- 0.05473 0.06672 0.06796 0.07918 0.08309 Eigenvalues --- 0.08772 0.09589 0.09817 0.11901 0.13029 Eigenvalues --- 0.14292 0.14554 0.15132 0.23725 0.25710 Eigenvalues --- 0.29149 0.29619 0.32005 0.33988 0.36998 Eigenvalues --- 0.41354 0.438261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D12 R11 D15 D19 1 0.41428 0.39880 -0.38571 0.35392 0.24565 D13 R12 D16 D21 D34 1 0.23016 0.21797 0.18528 0.13784 -0.11896 QST in optimization variable space. Eigenvectors 1 and 28 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02193 -0.02193 0.00000 0.09817 2 R2 -0.34815 0.34815 0.00000 0.01353 3 R3 0.21640 -0.21640 0.00000 0.01570 4 R4 0.09478 -0.09478 0.00000 0.01693 5 R5 0.01497 -0.01497 0.00000 0.01794 6 R6 -0.12708 0.12708 0.00000 0.01942 7 R7 0.00014 -0.00014 0.00000 0.02017 8 R8 0.18164 -0.18164 0.00000 0.02180 9 R9 -0.18403 0.18403 0.00000 0.02272 10 R10 0.12533 -0.12533 0.00000 0.02398 11 R11 0.16070 -0.16070 0.00000 0.02681 12 R12 0.10561 -0.10561 0.00000 0.02696 13 R13 -0.09665 0.09665 0.00000 0.02789 14 R14 -0.18432 0.18432 0.00000 0.03025 15 R15 -0.13237 0.13237 0.00000 0.03074 16 R16 -0.22269 0.22269 0.00000 0.03518 17 R17 -0.11702 0.11702 0.00000 0.03734 18 R18 0.10747 -0.10747 0.00000 0.04423 19 R19 0.20610 -0.20610 0.00000 0.04840 20 R20 0.00418 -0.00418 0.00000 0.05294 21 R21 -0.12489 0.12489 0.00000 0.05473 22 R22 0.18913 -0.18913 0.00000 0.06672 23 R23 -0.19413 0.19413 0.00000 0.06796 24 R24 -0.19888 0.19888 0.00000 0.07918 25 R25 0.16985 -0.16985 0.00000 0.08309 26 R26 0.18305 -0.18305 0.00000 0.08772 27 A1 -0.03493 0.03493 0.00000 0.09589 28 A2 0.08142 -0.08142 0.00000 0.01063 29 A3 0.03854 -0.03854 0.00000 0.11901 30 A4 0.00847 -0.00847 0.00000 0.13029 31 A5 0.04619 -0.04619 0.00000 0.14292 32 A6 -0.00955 0.00955 0.00000 0.14554 33 A7 -0.01972 0.01972 0.00000 0.15132 34 A8 -0.04078 0.04078 -0.00001 0.23725 35 A9 0.05858 -0.05858 0.00000 0.25710 36 A10 0.01743 -0.01743 0.00000 0.29149 37 A11 -0.01285 0.01285 0.00000 0.29619 38 A12 0.03260 -0.03260 0.00000 0.32005 39 A13 -0.02972 0.02972 0.00000 0.33988 40 A14 0.01121 -0.01121 -0.00001 0.36998 41 A15 0.00060 -0.00060 0.00000 0.41354 42 A16 -0.02444 0.02444 0.00000 0.43826 43 A17 0.01613 -0.01613 0.000001000.00000 44 A18 -0.01676 0.01676 0.000001000.00000 45 A19 -0.07697 0.07697 0.000001000.00000 46 A20 0.00362 -0.00362 0.000001000.00000 47 A21 -0.00883 0.00883 0.000001000.00000 48 A22 0.04175 -0.04175 0.000001000.00000 49 A23 0.05663 -0.05663 0.000001000.00000 50 A24 -0.10373 0.10373 0.000001000.00000 51 A25 -0.05711 0.05711 0.000001000.00000 52 A26 -0.00291 0.00291 0.000001000.00000 53 A27 -0.03715 0.03715 0.000001000.00000 54 A28 0.02805 -0.02805 0.000001000.00000 55 A29 0.02573 -0.02573 0.000001000.00000 56 A30 -0.12111 0.12111 0.000001000.00000 57 A31 0.09103 -0.09103 0.000001000.00000 58 A32 -0.09008 0.09008 0.000001000.00000 59 A33 0.02819 -0.02819 0.000001000.00000 60 A34 0.06903 -0.06903 0.000001000.00000 61 A35 0.00953 -0.00953 0.000001000.00000 62 A36 -0.02987 0.02987 0.000001000.00000 63 A37 -0.05168 0.05168 0.000001000.00000 64 A38 0.10380 -0.10380 0.000001000.00000 65 A39 0.05115 -0.05115 0.000001000.00000 66 A40 0.05895 -0.05895 0.000001000.00000 67 A41 0.12044 -0.12044 0.000001000.00000 68 A42 0.09653 -0.09653 0.000001000.00000 69 A43 -0.03675 0.03675 0.000001000.00000 70 A44 0.03986 -0.03986 0.000001000.00000 71 A45 0.10099 -0.10099 0.000001000.00000 72 A46 -0.01593 0.01593 0.000001000.00000 73 D1 -0.00333 0.00333 0.000001000.00000 74 D2 0.02786 -0.02786 0.000001000.00000 75 D3 -0.10343 0.10343 0.000001000.00000 76 D4 -0.09598 0.09598 0.000001000.00000 77 D5 0.01029 -0.01029 0.000001000.00000 78 D6 0.01773 -0.01773 0.000001000.00000 79 D7 0.02151 -0.02151 0.000001000.00000 80 D8 0.05270 -0.05270 0.000001000.00000 81 D9 -0.03295 0.03295 0.000001000.00000 82 D10 -0.00176 0.00176 0.000001000.00000 83 D11 0.03543 -0.03543 0.000001000.00000 84 D12 0.03223 -0.03223 0.000001000.00000 85 D13 -0.01124 0.01124 0.000001000.00000 86 D14 -0.01268 0.01268 0.000001000.00000 87 D15 -0.01587 0.01587 0.000001000.00000 88 D16 -0.05935 0.05935 0.000001000.00000 89 D17 0.07962 -0.07962 0.000001000.00000 90 D18 0.07642 -0.07642 0.000001000.00000 91 D19 0.03295 -0.03295 0.000001000.00000 92 D20 -0.01858 0.01858 0.000001000.00000 93 D21 0.01451 -0.01451 0.000001000.00000 94 D22 -0.01246 0.01246 0.000001000.00000 95 D23 -0.03303 0.03303 0.000001000.00000 96 D24 0.00093 -0.00093 0.000001000.00000 97 D25 -0.00381 0.00381 0.000001000.00000 98 D26 0.02928 -0.02928 0.000001000.00000 99 D27 0.00230 -0.00230 0.000001000.00000 100 D28 -0.07605 0.07605 0.000001000.00000 101 D29 -0.04209 0.04209 0.000001000.00000 102 D30 0.03792 -0.03792 0.000001000.00000 103 D31 0.04489 -0.04489 0.000001000.00000 104 D32 -0.04602 0.04602 0.000001000.00000 105 D33 0.01118 -0.01118 0.000001000.00000 106 D34 0.01815 -0.01815 0.000001000.00000 107 D35 -0.07275 0.07275 0.000001000.00000 108 D36 0.05197 -0.05197 0.000001000.00000 109 D37 0.05894 -0.05894 0.000001000.00000 110 D38 -0.03196 0.03196 0.000001000.00000 111 D39 0.01425 -0.01425 0.000001000.00000 112 D40 -0.03891 0.03891 0.000001000.00000 113 D41 0.11116 -0.11116 0.000001000.00000 114 D42 0.07803 -0.07803 0.000001000.00000 115 D43 -0.03212 0.03212 0.000001000.00000 116 D44 -0.06525 0.06525 0.000001000.00000 117 D45 -0.10702 0.10702 0.000001000.00000 118 D46 -0.16017 0.16017 0.000001000.00000 119 D47 0.05217 -0.05217 0.000001000.00000 120 D48 -0.00098 0.00098 0.000001000.00000 121 D49 0.05065 -0.05065 0.000001000.00000 122 D50 0.11964 -0.11964 0.000001000.00000 123 D51 -0.03894 0.03894 0.000001000.00000 124 D52 -0.04582 0.04582 0.000001000.00000 125 D53 -0.01450 0.01450 0.000001000.00000 126 D54 -0.01406 0.01406 0.000001000.00000 127 D55 0.05492 -0.05492 0.000001000.00000 128 D56 -0.10366 0.10366 0.000001000.00000 129 D57 -0.00513 0.00513 0.000001000.00000 130 D58 0.02619 -0.02619 0.000001000.00000 RFO step: Lambda0=9.816624685D-02 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03020085 RMS(Int)= 0.00055809 Iteration 2 RMS(Cart)= 0.00038030 RMS(Int)= 0.00030973 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.00000 0.00000 -0.00723 -0.00704 2.60354 R2 4.04395 0.00000 0.00000 0.11483 0.11496 4.15891 R3 5.11820 0.00000 0.00000 -0.07138 -0.07129 5.04691 R4 7.76050 0.00000 0.00000 -0.03126 -0.03176 7.72874 R5 6.55358 0.00000 0.00000 -0.00494 -0.00526 6.54831 R6 3.98098 0.00000 0.00000 0.04192 0.04196 4.02294 R7 2.61057 -0.00001 0.00000 -0.00005 0.00021 2.61079 R8 4.02168 0.00000 0.00000 -0.05991 -0.05994 3.96174 R9 5.93703 0.00000 0.00000 0.06070 0.06049 5.99752 R10 4.04400 0.00001 0.00000 -0.04134 -0.04124 4.00275 R11 6.38108 0.00000 0.00000 -0.05300 -0.05358 6.32750 R12 5.11822 0.00000 0.00000 -0.03483 -0.03488 5.08334 R13 6.55339 0.00000 0.00000 0.03188 0.03244 6.58584 R14 7.76042 0.00000 0.00000 0.06079 0.06027 7.82069 R15 2.61058 -0.00001 0.00000 0.04366 0.04415 2.65473 R16 4.56893 0.00000 0.00000 0.07345 0.07316 4.64208 R17 2.02944 0.00000 0.00000 0.03860 0.03901 2.06845 R18 2.03003 0.00000 0.00000 -0.03545 -0.03539 1.99465 R19 6.30873 0.00000 0.00000 -0.06798 -0.06789 6.24084 R20 2.61058 -0.00001 0.00000 -0.00138 -0.00064 2.60993 R21 6.44289 0.00000 0.00000 0.04119 0.04140 6.48428 R22 2.03404 0.00000 0.00000 -0.06238 -0.06234 1.97170 R23 4.86066 0.00000 0.00000 0.06403 0.06450 4.92516 R24 4.56876 0.00000 0.00000 0.06560 0.06592 4.63468 R25 2.03003 0.00000 0.00000 -0.05602 -0.05626 1.97377 R26 2.02944 0.00000 0.00000 -0.06038 -0.05993 1.96951 A1 1.80442 0.00000 0.00000 0.01152 0.01102 1.81543 A2 0.88322 0.00000 0.00000 -0.02685 -0.02695 0.85627 A3 0.88917 0.00000 0.00000 -0.01271 -0.01269 0.87648 A4 1.21395 0.00000 0.00000 -0.00279 -0.00285 1.21110 A5 0.47059 0.00000 0.00000 -0.01524 -0.01527 0.45531 A6 0.89614 0.00000 0.00000 0.00315 0.00288 0.89903 A7 1.80905 0.00000 0.00000 0.00650 0.00628 1.81533 A8 0.81030 0.00000 0.00000 0.01345 0.01337 0.82367 A9 1.54998 0.00000 0.00000 -0.01932 -0.01930 1.53068 A10 2.12378 0.00000 0.00000 -0.00575 -0.00581 2.11796 A11 2.57612 0.00000 0.00000 0.00424 0.00402 2.58014 A12 1.49770 0.00000 0.00000 -0.01075 -0.01048 1.48722 A13 0.45404 0.00000 0.00000 0.00980 0.00964 0.46368 A14 1.49774 0.00000 0.00000 -0.00370 -0.00395 1.49379 A15 1.80441 0.00000 0.00000 -0.00020 -0.00036 1.80405 A16 0.34446 0.00000 0.00000 0.00806 0.00822 0.35268 A17 0.88322 0.00000 0.00000 -0.00532 -0.00563 0.87759 A18 1.21398 0.00000 0.00000 0.00553 0.00552 1.21950 A19 0.88917 0.00000 0.00000 0.02539 0.02513 0.91430 A20 1.63193 0.00000 0.00000 -0.00119 -0.00145 1.63048 A21 1.58046 0.00000 0.00000 0.00291 0.00264 1.58310 A22 0.56313 0.00000 0.00000 -0.01377 -0.01423 0.54890 A23 0.45221 0.00000 0.00000 -0.01868 -0.01855 0.43366 A24 1.80442 0.00000 0.00000 0.03421 0.03409 1.83851 A25 1.59512 0.00000 0.00000 0.01884 0.01894 1.61406 A26 0.66011 0.00000 0.00000 0.00096 0.00101 0.66113 A27 2.00900 0.00000 0.00000 0.01225 0.01205 2.02105 A28 2.08811 0.00000 0.00000 -0.00925 -0.00910 2.07902 A29 2.07436 0.00000 0.00000 -0.00849 -0.00929 2.06507 A30 1.21846 0.00000 0.00000 0.03994 0.03985 1.25831 A31 1.93880 0.00000 0.00000 -0.03002 -0.03017 1.90863 A32 2.13932 0.00000 0.00000 0.02971 0.02987 2.16919 A33 2.12374 0.00000 0.00000 -0.00930 -0.00914 2.11460 A34 0.74618 0.00000 0.00000 -0.02277 -0.02249 0.72369 A35 2.04993 0.00000 0.00000 -0.00314 -0.00302 2.04691 A36 1.93232 0.00000 0.00000 0.00985 0.00950 1.94182 A37 2.04993 0.00000 0.00000 0.01705 0.01680 2.06673 A38 1.80443 0.00000 0.00000 -0.03424 -0.03347 1.77095 A39 0.42218 0.00000 0.00000 -0.01687 -0.01686 0.40532 A40 0.46028 0.00000 0.00000 -0.01944 -0.01951 0.44077 A41 2.02217 0.00000 0.00000 -0.03973 -0.03924 1.98293 A42 2.00907 0.00000 0.00000 -0.03184 -0.03187 1.97720 A43 2.07437 0.00000 0.00000 0.01212 0.01170 2.08606 A44 2.08812 0.00000 0.00000 -0.01315 -0.01292 2.07519 A45 0.73933 0.00000 0.00000 -0.03331 -0.03330 0.70603 A46 2.00165 0.00000 0.00000 0.00525 0.00544 2.00709 D1 -1.13012 0.00000 0.00000 0.00110 0.00123 -1.12889 D2 0.30910 0.00000 0.00000 -0.00919 -0.00910 0.30000 D3 0.25702 0.00000 0.00000 0.03411 0.03480 0.29182 D4 0.31401 0.00000 0.00000 0.03166 0.03213 0.34613 D5 -0.81055 0.00000 0.00000 -0.00339 -0.00354 -0.81409 D6 -0.75357 0.00000 0.00000 -0.00585 -0.00621 -0.75978 D7 -0.44439 0.00000 0.00000 -0.00710 -0.00711 -0.45150 D8 0.99483 0.00000 0.00000 -0.01738 -0.01744 0.97739 D9 -2.76822 0.00000 0.00000 0.01087 0.01090 -2.75732 D10 -1.32900 0.00000 0.00000 0.00058 0.00058 -1.32843 D11 -0.00009 0.00000 0.00000 -0.01168 -0.01166 -0.01174 D12 -2.17072 0.00000 0.00000 -0.01063 -0.01073 -2.18144 D13 2.09669 0.00000 0.00000 0.00371 0.00380 2.10050 D14 -0.86309 0.00000 0.00000 0.00418 0.00404 -0.85906 D15 -3.03372 0.00000 0.00000 0.00524 0.00497 -3.02876 D16 1.23369 0.00000 0.00000 0.01957 0.01950 1.25318 D17 0.48415 0.00000 0.00000 -0.02626 -0.02636 0.45780 D18 -1.68648 0.00000 0.00000 -0.02521 -0.02543 -1.71190 D19 2.58093 0.00000 0.00000 -0.01087 -0.01090 2.57004 D20 1.13017 0.00000 0.00000 0.00613 0.00609 1.13626 D21 0.05695 0.00000 0.00000 -0.00479 -0.00449 0.05246 D22 -0.25701 0.00000 0.00000 0.00411 0.00441 -0.25260 D23 0.44436 0.00000 0.00000 0.01089 0.01092 0.45528 D24 0.81049 0.00000 0.00000 -0.00031 -0.00031 0.81018 D25 -1.94179 0.00000 0.00000 0.00126 0.00112 -1.94066 D26 -3.01501 0.00000 0.00000 -0.00966 -0.00945 -3.02446 D27 2.95421 0.00000 0.00000 -0.00076 -0.00056 2.95365 D28 -0.99484 0.00000 0.00000 0.02508 0.02488 -0.96996 D29 -0.62871 0.00000 0.00000 0.01388 0.01365 -0.61505 D30 -0.00003 0.00000 0.00000 -0.01251 -0.01251 -0.01254 D31 -2.09670 0.00000 0.00000 -0.01481 -0.01516 -2.11185 D32 0.48424 0.00000 0.00000 0.01518 0.01520 0.49943 D33 0.30183 0.00000 0.00000 -0.00369 -0.00359 0.29824 D34 -1.79483 0.00000 0.00000 -0.00599 -0.00624 -1.80107 D35 0.78610 0.00000 0.00000 0.02400 0.02412 0.81021 D36 0.86302 0.00000 0.00000 -0.01714 -0.01752 0.84550 D37 -1.23364 0.00000 0.00000 -0.01944 -0.02017 -1.25381 D38 1.34729 0.00000 0.00000 0.01054 0.01019 1.35748 D39 -1.13015 0.00000 0.00000 -0.00470 -0.00466 -1.13481 D40 1.63807 0.00000 0.00000 0.01283 0.01312 1.65119 D41 -0.69201 0.00001 0.00000 -0.03666 -0.03650 -0.72852 D42 0.82345 0.00000 0.00000 -0.02574 -0.02558 0.79788 D43 -3.07200 0.00000 0.00000 0.01060 0.01031 -3.06169 D44 -1.55654 0.00000 0.00000 0.02152 0.02124 -1.53530 D45 0.60098 0.00000 0.00000 0.03530 0.03510 0.63608 D46 -2.91398 0.00000 0.00000 0.05283 0.05287 -2.86111 D47 -1.43922 0.00000 0.00000 -0.01721 -0.01722 -1.45644 D48 1.32900 0.00000 0.00000 0.00032 0.00056 1.32956 D49 1.13022 0.00000 0.00000 -0.01671 -0.01672 1.11349 D50 1.51554 0.00000 0.00000 -0.03946 -0.03866 1.47688 D51 0.69208 0.00000 0.00000 0.01284 0.01204 0.70412 D52 -0.60095 0.00000 0.00000 0.01511 0.01566 -0.58530 D53 3.07199 0.00000 0.00000 0.00478 0.00529 3.07728 D54 0.31970 0.00000 0.00000 0.00464 0.00458 0.32428 D55 0.70502 0.00000 0.00000 -0.01812 -0.01735 0.68767 D56 -0.11844 0.00000 0.00000 0.03419 0.03335 -0.08509 D57 2.91401 0.00000 0.00000 0.00169 0.00179 2.91580 D58 0.30377 0.00000 0.00000 -0.00864 -0.00858 0.29519 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.147078 0.001800 NO RMS Displacement 0.030232 0.001200 NO Predicted change in Energy= 5.335191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087891 1.193539 0.183501 2 6 0 1.399925 -0.015059 -0.399661 3 6 0 1.062407 -1.211973 0.202179 4 6 0 -1.055521 -1.192470 0.177133 5 6 0 -1.408842 0.027852 -0.422449 6 6 0 -1.112548 1.233523 0.182573 7 1 0 1.276103 -2.106496 -0.324015 8 1 0 1.173870 -1.272347 1.205607 9 1 0 -1.238291 -2.125251 -0.365650 10 1 0 1.298686 2.087475 -0.316847 11 1 0 1.106288 1.274898 1.226669 12 1 0 -1.114316 -1.269513 1.228198 13 1 0 1.581200 -0.065153 -1.460987 14 1 0 -1.595114 0.020038 -1.449039 15 1 0 -1.123093 1.302742 1.224698 16 1 0 -1.338600 2.118198 -0.319892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377735 0.000000 3 C 2.405719 1.381569 0.000000 4 C 3.207381 2.783559 2.118166 0.000000 5 C 2.821290 2.809188 2.834502 1.404820 0.000000 6 C 2.200802 2.865393 3.272807 2.426669 1.381118 7 H 3.344133 2.096464 1.059584 2.554029 3.431335 8 H 2.670709 2.051526 1.011403 2.456485 3.318356 9 H 4.089872 3.378498 2.539629 1.094577 2.160594 10 H 1.045898 2.106598 3.348368 4.067474 3.403514 11 H 1.046498 2.096464 2.689987 3.444248 3.255855 12 H 3.465218 3.247305 2.407104 1.055523 2.120032 13 H 2.128849 1.077860 2.085776 3.302510 3.166633 14 H 3.352731 3.173749 3.362557 2.098993 1.043381 15 H 2.446318 3.277311 3.485075 2.707035 2.102401 16 H 2.645044 3.472272 4.138530 3.359715 2.094039 6 7 8 9 10 6 C 0.000000 7 H 4.137392 0.000000 8 H 3.543118 1.745279 0.000000 9 H 3.405543 2.514808 3.002468 0.000000 10 H 2.606282 4.194038 3.690779 4.917895 0.000000 11 H 2.452566 3.723880 2.548228 4.426459 1.754919 12 H 2.712660 2.970523 2.288300 1.813286 4.413515 13 H 3.412349 2.356453 2.955327 3.659684 2.454114 14 H 2.089874 3.745892 4.047798 2.429674 3.732323 15 H 1.044475 4.447196 3.450722 3.780689 2.976102 16 H 1.042219 4.968373 4.487254 4.244881 2.637467 11 12 13 14 15 11 H 0.000000 12 H 3.377145 0.000000 13 H 3.040521 3.993495 0.000000 14 H 4.003955 3.010266 3.177478 0.000000 15 H 2.229556 2.572272 4.049351 3.002833 0.000000 16 H 3.013384 3.731417 3.820255 2.396466 1.759878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898963 -1.342222 0.166368 2 6 0 -1.386343 -0.192264 -0.415191 3 6 0 -1.238936 1.039199 0.193497 4 6 0 0.857554 1.341351 0.185771 5 6 0 1.396502 0.191548 -0.415070 6 6 0 1.282005 -1.047908 0.183365 7 1 0 -1.581893 1.893376 -0.331364 8 1 0 -1.365886 1.077315 1.196178 9 1 0 0.900781 2.293567 -0.352295 10 1 0 -0.967863 -2.255463 -0.338754 11 1 0 -0.912721 -1.430262 1.209065 12 1 0 0.895995 1.421553 1.237540 13 1 0 -1.565055 -0.165335 -1.477791 14 1 0 1.587220 0.232287 -1.440063 15 1 0 1.295018 -1.119552 1.225298 16 1 0 1.643491 -1.885711 -0.320256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601903 3.6915158 2.3524426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7863952051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997220 -0.002379 0.002118 -0.074440 Ang= -8.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.594253371 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010300885 -0.021682506 -0.015604152 2 6 -0.004149457 0.013841676 -0.005798116 3 6 -0.014218905 0.005186197 -0.045059460 4 6 0.009012395 -0.004808918 -0.023886881 5 6 0.011291793 -0.002182943 0.034610763 6 6 -0.006410810 -0.034133500 -0.016777357 7 1 0.001179772 -0.011226168 -0.004822546 8 1 -0.001319921 -0.005899866 0.058372422 9 1 -0.000547392 0.012462024 0.007855971 10 1 0.003154145 0.019334155 -0.012895944 11 1 -0.003624430 -0.000204428 0.023198308 12 1 -0.001028456 -0.002062450 0.015108891 13 1 -0.000775884 0.006436822 0.000478352 14 1 -0.003930388 0.001087112 -0.025739232 15 1 0.003153779 0.000452730 0.024081006 16 1 -0.002087126 0.023400064 -0.013122025 ------------------------------------------------------------------- Cartesian Forces: Max 0.058372422 RMS 0.017076298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069687762 RMS 0.012788174 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01052 0.01341 0.01592 0.01684 0.01796 Eigenvalues --- 0.01937 0.01996 0.02181 0.02251 0.02408 Eigenvalues --- 0.02698 0.02769 0.02922 0.03051 0.03150 Eigenvalues --- 0.03521 0.03725 0.04368 0.04789 0.05407 Eigenvalues --- 0.05491 0.06672 0.07807 0.08457 0.08758 Eigenvalues --- 0.09480 0.10285 0.12506 0.13908 0.14531 Eigenvalues --- 0.14611 0.15163 0.15594 0.23885 0.25811 Eigenvalues --- 0.29276 0.29834 0.32149 0.34074 0.37147 Eigenvalues --- 0.41491 0.438131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D12 D15 R11 D19 1 0.41394 0.39922 0.35577 -0.32592 0.26843 R12 D13 D16 D21 D34 1 0.26250 0.25371 0.21026 0.13760 -0.11945 QST in optimization variable space. Eigenvectors 1 and 33 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02427 -0.02427 -0.05215 0.15594 2 R2 -0.35222 0.35222 0.00191 0.01341 3 R3 0.21631 -0.21631 -0.00139 0.01592 4 R4 0.09983 -0.09983 0.00253 0.01684 5 R5 0.01901 -0.01901 0.00046 0.01796 6 R6 -0.12628 0.12628 0.00184 0.01937 7 R7 0.00128 -0.00128 -0.00135 0.01996 8 R8 0.18222 -0.18222 0.00089 0.02181 9 R9 -0.18287 0.18287 -0.00339 0.02251 10 R10 0.12235 -0.12235 0.00094 0.02408 11 R11 0.16896 -0.16896 0.00068 0.02698 12 R12 0.10583 -0.10583 0.00144 0.02769 13 R13 -0.09765 0.09765 0.00395 0.02922 14 R14 -0.17893 0.17893 -0.00216 0.03051 15 R15 -0.13282 0.13282 0.00745 0.03150 16 R16 -0.22204 0.22204 -0.00327 0.03521 17 R17 -0.12493 0.12493 -0.00208 0.03725 18 R18 0.10171 -0.10171 -0.00457 0.04368 19 R19 0.20777 -0.20777 0.00322 0.04789 20 R20 0.00278 -0.00278 0.00107 0.05407 21 R21 -0.12478 0.12478 -0.00435 0.05491 22 R22 0.18458 -0.18458 -0.00356 0.06672 23 R23 -0.19832 0.19832 0.00573 0.07807 24 R24 -0.20212 0.20212 -0.00532 0.08457 25 R25 0.16872 -0.16872 -0.00806 0.08758 26 R26 0.17576 -0.17576 0.00731 0.09480 27 A1 -0.03227 0.03227 0.03490 0.10285 28 A2 0.08036 -0.08036 0.01905 0.12506 29 A3 0.03985 -0.03985 0.03369 0.13908 30 A4 0.00725 -0.00725 -0.00115 0.14531 31 A5 0.04658 -0.04658 -0.02732 0.14611 32 A6 -0.00650 0.00650 0.01027 0.15163 33 A7 -0.01808 0.01808 -0.00140 0.01052 34 A8 -0.04061 0.04061 -0.00435 0.23885 35 A9 0.05784 -0.05784 -0.00712 0.25811 36 A10 0.01936 -0.01936 0.01146 0.29276 37 A11 -0.01092 0.01092 0.01537 0.29834 38 A12 0.03132 -0.03132 0.01028 0.32149 39 A13 -0.02970 0.02970 0.00255 0.34074 40 A14 0.01206 -0.01206 -0.00377 0.37147 41 A15 0.00045 -0.00045 -0.01071 0.41491 42 A16 -0.02706 0.02706 -0.00419 0.43813 43 A17 0.01483 -0.01483 0.000001000.00000 44 A18 -0.01851 0.01851 0.000001000.00000 45 A19 -0.07649 0.07649 0.000001000.00000 46 A20 0.00412 -0.00412 0.000001000.00000 47 A21 -0.00825 0.00825 0.000001000.00000 48 A22 0.04308 -0.04308 0.000001000.00000 49 A23 0.05481 -0.05481 0.000001000.00000 50 A24 -0.10131 0.10131 0.000001000.00000 51 A25 -0.05663 0.05663 0.000001000.00000 52 A26 -0.00314 0.00314 0.000001000.00000 53 A27 -0.03449 0.03449 0.000001000.00000 54 A28 0.02641 -0.02641 0.000001000.00000 55 A29 0.03577 -0.03577 0.000001000.00000 56 A30 -0.12062 0.12062 0.000001000.00000 57 A31 0.09451 -0.09451 0.000001000.00000 58 A32 -0.08959 0.08959 0.000001000.00000 59 A33 0.02491 -0.02491 0.000001000.00000 60 A34 0.06718 -0.06718 0.000001000.00000 61 A35 0.00905 -0.00905 0.000001000.00000 62 A36 -0.02838 0.02838 0.000001000.00000 63 A37 -0.04839 0.04839 0.000001000.00000 64 A38 0.10039 -0.10039 0.000001000.00000 65 A39 0.05116 -0.05116 0.000001000.00000 66 A40 0.05687 -0.05687 0.000001000.00000 67 A41 0.11780 -0.11780 0.000001000.00000 68 A42 0.09580 -0.09580 0.000001000.00000 69 A43 -0.03679 0.03679 0.000001000.00000 70 A44 0.03960 -0.03960 0.000001000.00000 71 A45 0.10011 -0.10011 0.000001000.00000 72 A46 -0.01708 0.01708 0.000001000.00000 73 D1 -0.00468 0.00468 0.000001000.00000 74 D2 0.02592 -0.02592 0.000001000.00000 75 D3 -0.10640 0.10640 0.000001000.00000 76 D4 -0.09761 0.09761 0.000001000.00000 77 D5 0.01295 -0.01295 0.000001000.00000 78 D6 0.02173 -0.02173 0.000001000.00000 79 D7 0.02204 -0.02204 0.000001000.00000 80 D8 0.05264 -0.05264 0.000001000.00000 81 D9 -0.03521 0.03521 0.000001000.00000 82 D10 -0.00462 0.00462 0.000001000.00000 83 D11 0.03598 -0.03598 0.000001000.00000 84 D12 0.03601 -0.03601 0.000001000.00000 85 D13 -0.01357 0.01357 0.000001000.00000 86 D14 -0.01057 0.01057 0.000001000.00000 87 D15 -0.01054 0.01054 0.000001000.00000 88 D16 -0.06011 0.06011 0.000001000.00000 89 D17 0.08106 -0.08106 0.000001000.00000 90 D18 0.08109 -0.08109 0.000001000.00000 91 D19 0.03151 -0.03151 0.000001000.00000 92 D20 -0.02070 0.02070 0.000001000.00000 93 D21 0.01308 -0.01308 0.000001000.00000 94 D22 -0.01495 0.01495 0.000001000.00000 95 D23 -0.03274 0.03274 0.000001000.00000 96 D24 0.00073 -0.00073 0.000001000.00000 97 D25 -0.00526 0.00526 0.000001000.00000 98 D26 0.02851 -0.02851 0.000001000.00000 99 D27 0.00049 -0.00049 0.000001000.00000 100 D28 -0.07411 0.07411 0.000001000.00000 101 D29 -0.04064 0.04064 0.000001000.00000 102 D30 0.04252 -0.04252 0.000001000.00000 103 D31 0.04540 -0.04540 0.000001000.00000 104 D32 -0.04681 0.04681 0.000001000.00000 105 D33 0.01324 -0.01324 0.000001000.00000 106 D34 0.01612 -0.01612 0.000001000.00000 107 D35 -0.07609 0.07609 0.000001000.00000 108 D36 0.05543 -0.05543 0.000001000.00000 109 D37 0.05831 -0.05831 0.000001000.00000 110 D38 -0.03390 0.03390 0.000001000.00000 111 D39 0.01258 -0.01258 0.000001000.00000 112 D40 -0.04243 0.04243 0.000001000.00000 113 D41 0.10860 -0.10860 0.000001000.00000 114 D42 0.07701 -0.07701 0.000001000.00000 115 D43 -0.03738 0.03738 0.000001000.00000 116 D44 -0.06896 0.06896 0.000001000.00000 117 D45 -0.10285 0.10285 0.000001000.00000 118 D46 -0.15785 0.15785 0.000001000.00000 119 D47 0.05390 -0.05390 0.000001000.00000 120 D48 -0.00110 0.00110 0.000001000.00000 121 D49 0.04931 -0.04931 0.000001000.00000 122 D50 0.11424 -0.11424 0.000001000.00000 123 D51 -0.03381 0.03381 0.000001000.00000 124 D52 -0.05115 0.05115 0.000001000.00000 125 D53 -0.01636 0.01636 0.000001000.00000 126 D54 -0.01476 0.01476 0.000001000.00000 127 D55 0.05017 -0.05017 0.000001000.00000 128 D56 -0.09788 0.09788 0.000001000.00000 129 D57 -0.00708 0.00708 0.000001000.00000 130 D58 0.02771 -0.02771 0.000001000.00000 RFO step: Lambda0=1.717739080D-01 Lambda=-2.96536219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.098 Iteration 1 RMS(Cart)= 0.02801418 RMS(Int)= 0.00047503 Iteration 2 RMS(Cart)= 0.00030963 RMS(Int)= 0.00028814 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00028814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60354 -0.01113 0.00000 -0.00844 -0.00821 2.59533 R2 4.15891 0.00344 0.00000 0.11885 0.11898 4.27790 R3 5.04691 0.02620 0.00000 -0.05894 -0.05885 4.98806 R4 7.72874 -0.01086 0.00000 -0.03817 -0.03877 7.68997 R5 6.54831 0.00397 0.00000 -0.00467 -0.00495 6.54336 R6 4.02294 -0.01026 0.00000 0.04048 0.04049 4.06343 R7 2.61079 -0.01999 0.00000 -0.00212 -0.00191 2.60888 R8 3.96174 0.00595 0.00000 -0.05906 -0.05906 3.90268 R9 5.99752 -0.00355 0.00000 0.06323 0.06300 6.06052 R10 4.00275 -0.00040 0.00000 -0.04209 -0.04200 3.96075 R11 6.32750 0.01120 0.00000 -0.04736 -0.04785 6.27965 R12 5.08334 0.00744 0.00000 -0.03018 -0.03019 5.05315 R13 6.58584 0.00031 0.00000 0.03446 0.03499 6.62082 R14 7.82069 0.00131 0.00000 0.06304 0.06252 7.88321 R15 2.65473 -0.00353 0.00000 0.04255 0.04302 2.69774 R16 4.64208 0.01783 0.00000 0.08416 0.08390 4.72598 R17 2.06845 -0.00486 0.00000 0.03907 0.03956 2.10801 R18 1.99465 0.00979 0.00000 -0.03199 -0.03193 1.96272 R19 6.24084 0.00313 0.00000 -0.06986 -0.06972 6.17112 R20 2.60993 -0.01018 0.00000 -0.00148 -0.00077 2.60916 R21 6.48428 -0.00637 0.00000 0.04217 0.04237 6.52665 R22 1.97170 0.02503 0.00000 -0.05754 -0.05749 1.91422 R23 4.92516 0.00868 0.00000 0.07236 0.07276 4.99792 R24 4.63468 0.00117 0.00000 0.07143 0.07170 4.70638 R25 1.97377 0.02196 0.00000 -0.05258 -0.05278 1.92099 R26 1.96951 0.02505 0.00000 -0.05440 -0.05396 1.91555 A1 1.81543 -0.00116 0.00000 0.01015 0.00963 1.82506 A2 0.85627 0.06167 0.00000 -0.00805 -0.00788 0.84839 A3 0.87648 -0.00073 0.00000 -0.01404 -0.01409 0.86239 A4 1.21110 0.00119 0.00000 -0.00263 -0.00272 1.20838 A5 0.45531 0.00279 0.00000 -0.01502 -0.01505 0.44026 A6 0.89903 0.00088 0.00000 0.00241 0.00213 0.90116 A7 1.81533 -0.00082 0.00000 0.00534 0.00508 1.82041 A8 0.82367 0.01237 0.00000 0.01792 0.01800 0.84167 A9 1.53068 0.00440 0.00000 -0.01899 -0.01899 1.51169 A10 2.11796 0.00315 0.00000 -0.00469 -0.00471 2.11325 A11 2.58014 -0.00211 0.00000 0.00426 0.00412 2.58426 A12 1.48722 0.00424 0.00000 -0.00959 -0.00930 1.47792 A13 0.46368 -0.00569 0.00000 0.00863 0.00852 0.47220 A14 1.49379 0.00056 0.00000 -0.00477 -0.00502 1.48877 A15 1.80405 0.00522 0.00000 0.00038 0.00025 1.80430 A16 0.35268 -0.00229 0.00000 0.00769 0.00781 0.36049 A17 0.87759 0.01092 0.00000 -0.00318 -0.00346 0.87413 A18 1.21950 0.00330 0.00000 0.00599 0.00598 1.22548 A19 0.91430 -0.00115 0.00000 0.02525 0.02503 0.93933 A20 1.63048 0.00244 0.00000 -0.00138 -0.00160 1.62888 A21 1.58310 -0.00450 0.00000 0.00111 0.00090 1.58400 A22 0.54890 0.01367 0.00000 -0.01113 -0.01154 0.53736 A23 0.43366 0.00591 0.00000 -0.01754 -0.01741 0.41625 A24 1.83851 -0.00882 0.00000 0.03323 0.03313 1.87164 A25 1.61406 0.00526 0.00000 0.02008 0.02014 1.63420 A26 0.66113 -0.00460 0.00000 0.00039 0.00041 0.66154 A27 2.02105 0.00213 0.00000 0.01372 0.01360 2.03465 A28 2.07902 0.01858 0.00000 -0.00406 -0.00379 2.07522 A29 2.06507 0.00736 0.00000 -0.00897 -0.00977 2.05530 A30 1.25831 -0.00572 0.00000 0.03923 0.03916 1.29747 A31 1.90863 0.02479 0.00000 -0.02523 -0.02522 1.88341 A32 2.16919 0.00249 0.00000 0.03047 0.03054 2.19973 A33 2.11460 0.00165 0.00000 -0.00876 -0.00859 2.10601 A34 0.72369 0.00198 0.00000 -0.02173 -0.02147 0.70222 A35 2.04691 0.00107 0.00000 -0.00187 -0.00179 2.04512 A36 1.94182 0.00455 0.00000 0.01053 0.01020 1.95202 A37 2.06673 -0.00009 0.00000 0.01646 0.01617 2.08290 A38 1.77095 -0.00434 0.00000 -0.03424 -0.03348 1.73747 A39 0.40532 0.00759 0.00000 -0.01552 -0.01548 0.38984 A40 0.44077 0.01232 0.00000 -0.01617 -0.01625 0.42452 A41 1.98293 0.00038 0.00000 -0.03911 -0.03860 1.94432 A42 1.97720 0.00069 0.00000 -0.03230 -0.03217 1.94503 A43 2.08606 -0.00044 0.00000 0.01200 0.01158 2.09764 A44 2.07519 0.00380 0.00000 -0.01221 -0.01199 2.06320 A45 0.70603 0.01595 0.00000 -0.02945 -0.02942 0.67661 A46 2.00709 -0.00047 0.00000 0.00544 0.00560 2.01269 D1 -1.12889 0.00022 0.00000 0.00253 0.00267 -1.12622 D2 0.30000 0.00300 0.00000 -0.00832 -0.00825 0.29175 D3 0.29182 -0.00361 0.00000 0.03599 0.03653 0.32835 D4 0.34613 -0.01166 0.00000 0.03070 0.03104 0.37718 D5 -0.81409 0.00911 0.00000 -0.00111 -0.00118 -0.81527 D6 -0.75978 0.00105 0.00000 -0.00639 -0.00667 -0.76645 D7 -0.45150 0.00353 0.00000 -0.00567 -0.00568 -0.45718 D8 0.97739 0.00630 0.00000 -0.01653 -0.01660 0.96080 D9 -2.75732 -0.00063 0.00000 0.01297 0.01304 -2.74427 D10 -1.32843 0.00215 0.00000 0.00212 0.00213 -1.32630 D11 -0.01174 0.00147 0.00000 -0.01192 -0.01192 -0.02366 D12 -2.18144 -0.00106 0.00000 -0.01239 -0.01247 -2.19391 D13 2.10050 0.00066 0.00000 0.00259 0.00263 2.10313 D14 -0.85906 -0.00290 0.00000 0.00292 0.00279 -0.85627 D15 -3.02876 -0.00542 0.00000 0.00245 0.00224 -3.02652 D16 1.25318 -0.00370 0.00000 0.01743 0.01734 1.27053 D17 0.45780 0.00422 0.00000 -0.02651 -0.02662 0.43118 D18 -1.71190 0.00170 0.00000 -0.02698 -0.02717 -1.73907 D19 2.57004 0.00342 0.00000 -0.01200 -0.01206 2.55797 D20 1.13626 -0.00394 0.00000 0.00435 0.00430 1.14057 D21 0.05246 0.00847 0.00000 -0.00295 -0.00269 0.04977 D22 -0.25260 0.00250 0.00000 0.00443 0.00467 -0.24794 D23 0.45528 -0.00108 0.00000 0.01027 0.01030 0.46558 D24 0.81018 0.00330 0.00000 0.00027 0.00027 0.81045 D25 -1.94066 -0.01258 0.00000 -0.00350 -0.00358 -1.94424 D26 -3.02446 -0.00017 0.00000 -0.01080 -0.01058 -3.03504 D27 2.95365 -0.00614 0.00000 -0.00343 -0.00322 2.95044 D28 -0.96996 -0.00592 0.00000 0.02382 0.02362 -0.94634 D29 -0.61505 -0.00154 0.00000 0.01382 0.01359 -0.60147 D30 -0.01254 0.00817 0.00000 -0.01006 -0.01003 -0.02257 D31 -2.11185 0.00044 0.00000 -0.01445 -0.01478 -2.12664 D32 0.49943 0.00377 0.00000 0.01632 0.01636 0.51579 D33 0.29824 0.00411 0.00000 -0.00214 -0.00203 0.29621 D34 -1.80107 -0.00363 0.00000 -0.00653 -0.00679 -1.80786 D35 0.81021 -0.00029 0.00000 0.02424 0.02435 0.83456 D36 0.84550 0.01723 0.00000 -0.01312 -0.01342 0.83209 D37 -1.25381 0.00950 0.00000 -0.01751 -0.01818 -1.27199 D38 1.35748 0.01283 0.00000 0.01326 0.01297 1.37044 D39 -1.13481 -0.01145 0.00000 -0.00790 -0.00785 -1.14266 D40 1.65119 -0.00328 0.00000 0.01368 0.01395 1.66514 D41 -0.72852 0.06281 0.00000 -0.01610 -0.01611 -0.74463 D42 0.79788 0.06969 0.00000 -0.00285 -0.00287 0.79501 D43 -3.06169 -0.00323 0.00000 0.01372 0.01343 -3.04826 D44 -1.53530 0.00365 0.00000 0.02698 0.02667 -1.50862 D45 0.63608 -0.00762 0.00000 0.03283 0.03265 0.66873 D46 -2.86111 0.00055 0.00000 0.05442 0.05445 -2.80666 D47 -1.45644 -0.00749 0.00000 -0.01949 -0.01948 -1.47592 D48 1.32956 0.00068 0.00000 0.00209 0.00231 1.33188 D49 1.11349 0.00666 0.00000 -0.01504 -0.01511 1.09838 D50 1.47688 0.01279 0.00000 -0.03542 -0.03476 1.44213 D51 0.70412 -0.00501 0.00000 0.00965 0.00893 0.71305 D52 -0.58530 0.00711 0.00000 0.01929 0.01981 -0.56549 D53 3.07728 0.00117 0.00000 0.00677 0.00726 3.08454 D54 0.32428 0.00231 0.00000 0.00502 0.00494 0.32922 D55 0.68767 0.00844 0.00000 -0.01536 -0.01471 0.67297 D56 -0.08509 -0.00936 0.00000 0.02970 0.02898 -0.05611 D57 2.91580 -0.00139 0.00000 0.00116 0.00122 2.91703 D58 0.29519 -0.00732 0.00000 -0.01136 -0.01133 0.28387 Item Value Threshold Converged? Maximum Force 0.069688 0.000450 NO RMS Force 0.012788 0.000300 NO Maximum Displacement 0.123436 0.001800 NO RMS Displacement 0.028047 0.001200 NO Predicted change in Energy= 1.361582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107774 1.178566 0.184921 2 6 0 1.409660 -0.030722 -0.391865 3 6 0 1.054987 -1.218519 0.215825 4 6 0 -1.040136 -1.178381 0.173263 5 6 0 -1.427405 0.055520 -0.431308 6 6 0 -1.154555 1.259173 0.187669 7 1 0 1.276465 -2.090268 -0.316853 8 1 0 1.239189 -1.254658 1.199552 9 1 0 -1.193609 -2.127484 -0.392438 10 1 0 1.321077 2.054001 -0.296469 11 1 0 1.117740 1.264169 1.207118 12 1 0 -1.128500 -1.260361 1.204874 13 1 0 1.590715 -0.129217 -1.452200 14 1 0 -1.625745 0.041883 -1.424567 15 1 0 -1.146815 1.321992 1.202239 16 1 0 -1.400797 2.114310 -0.297741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373388 0.000000 3 C 2.397865 1.380559 0.000000 4 C 3.188863 2.763691 2.095939 0.000000 5 C 2.840440 2.838649 2.864302 1.427585 0.000000 6 C 2.263766 2.928290 3.319913 2.440281 1.380710 7 H 3.311421 2.065212 1.045344 2.537399 3.453755 8 H 2.639569 2.014867 1.001477 2.500882 3.389248 9 H 4.069357 3.342666 2.500476 1.115512 2.195832 10 H 1.021578 2.088784 3.323047 4.030418 3.400920 11 H 1.025823 2.078150 2.674012 3.419259 3.259300 12 H 3.462598 3.240963 2.397412 1.038629 2.120844 13 H 2.150277 1.080181 2.062981 3.265616 3.191456 14 H 3.369663 3.207090 3.386122 2.094050 1.012960 15 H 2.477635 3.302508 3.503589 2.705926 2.085943 16 H 2.720571 3.536763 4.171616 3.345705 2.063290 6 7 8 9 10 6 C 0.000000 7 H 4.169312 0.000000 8 H 3.615697 1.731796 0.000000 9 H 3.436203 2.471511 3.035583 0.000000 10 H 2.644786 4.144560 3.632081 4.880335 0.000000 11 H 2.490507 3.687808 2.521765 4.405022 1.710542 12 H 2.717248 2.964500 2.367703 1.818666 4.386280 13 H 3.486158 2.287682 2.902064 3.587286 2.484926 14 H 2.074396 3.767748 4.095714 2.440939 3.742324 15 H 1.016542 4.452352 3.511716 3.800534 2.978666 16 H 1.013666 4.984635 4.534464 4.247907 2.722542 11 12 13 14 15 11 H 0.000000 12 H 3.379179 0.000000 13 H 3.039276 3.966567 0.000000 14 H 3.993302 2.976079 3.221126 0.000000 15 H 2.265298 2.582419 4.079965 2.961108 0.000000 16 H 3.054566 3.704106 3.913481 2.369661 1.715289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798857 -1.407716 0.153848 2 6 0 -1.377359 -0.300864 -0.417475 3 6 0 -1.327766 0.930537 0.204727 4 6 0 0.715217 1.398526 0.191781 5 6 0 1.396598 0.301706 -0.417074 6 6 0 1.415603 -0.939083 0.188268 7 1 0 -1.747143 1.728823 -0.324051 8 1 0 -1.526956 0.910020 1.185981 9 1 0 0.641318 2.362875 -0.364040 10 1 0 -0.788341 -2.303284 -0.337547 11 1 0 -0.800010 -1.504671 1.175078 12 1 0 0.768824 1.487837 1.225173 13 1 0 -1.564205 -0.237148 -1.479463 14 1 0 1.597580 0.374045 -1.407256 15 1 0 1.411190 -1.013307 1.202088 16 1 0 1.867127 -1.703826 -0.300418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959985 3.6130707 2.3253768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5695807739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999018 -0.002696 0.001413 -0.044211 Ang= -5.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724493. 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) = -231.578535847 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018840708 -0.043199834 -0.027453831 2 6 -0.007558077 0.027070508 -0.013047314 3 6 -0.029518346 0.009228776 -0.044465208 4 6 0.019291888 -0.010796890 -0.045727999 5 6 0.023881345 -0.002571533 0.070729668 6 6 -0.010876071 -0.068116056 -0.035141642 7 1 0.002611200 -0.023401881 -0.008598583 8 1 -0.000533122 -0.009675911 0.071349836 9 1 -0.002704609 0.023687513 0.014841545 10 1 0.006930228 0.038761626 -0.025659366 11 1 -0.006985529 -0.000460209 0.043064178 12 1 -0.003425562 -0.004299608 0.029787620 13 1 -0.000691274 0.013036640 0.000829370 14 1 -0.009431859 0.001724115 -0.054240097 15 1 0.006982879 0.000931635 0.050619087 16 1 -0.006813799 0.048081110 -0.026887263 ------------------------------------------------------------------- Cartesian Forces: Max 0.071349836 RMS 0.029421869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084116925 RMS 0.018072520 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01024 0.01278 0.01558 0.01673 0.01799 Eigenvalues --- 0.01950 0.01951 0.02180 0.02214 0.02433 Eigenvalues --- 0.02686 0.02746 0.02928 0.03034 0.03197 Eigenvalues --- 0.03536 0.03766 0.04325 0.04712 0.05376 Eigenvalues --- 0.05514 0.06667 0.07891 0.08632 0.09071 Eigenvalues --- 0.09518 0.11631 0.12344 0.12841 0.14401 Eigenvalues --- 0.14564 0.15105 0.21522 0.24372 0.26244 Eigenvalues --- 0.29368 0.30093 0.32496 0.34169 0.37305 Eigenvalues --- 0.41732 0.437271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D12 D15 R11 D19 1 0.41809 0.40559 0.36301 -0.32847 0.26539 R12 D13 D16 D21 D34 1 0.25555 0.25289 0.21031 0.13745 -0.11792 QST in optimization variable space. Eigenvectors 1 and 28 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02634 -0.02634 -0.08545 0.12344 2 R2 -0.35573 0.35573 0.00800 0.01278 3 R3 0.21676 -0.21676 0.00646 0.01558 4 R4 0.10527 -0.10527 0.00191 0.01673 5 R5 0.02210 -0.02210 0.00070 0.01799 6 R6 -0.12514 0.12514 0.00321 0.01950 7 R7 0.00203 -0.00203 -0.00271 0.01951 8 R8 0.18257 -0.18257 0.00079 0.02180 9 R9 -0.18165 0.18165 -0.00293 0.02214 10 R10 0.11902 -0.11902 -0.00176 0.02433 11 R11 0.17664 -0.17664 0.00458 0.02686 12 R12 0.10606 -0.10606 0.00141 0.02746 13 R13 -0.09858 0.09858 -0.00088 0.02928 14 R14 -0.17342 0.17342 -0.00147 0.03034 15 R15 -0.13283 0.13283 0.00579 0.03197 16 R16 -0.22104 0.22104 -0.00043 0.03536 17 R17 -0.13339 0.13339 0.00350 0.03766 18 R18 0.09607 -0.09607 -0.00428 0.04325 19 R19 0.20873 -0.20873 -0.00407 0.04712 20 R20 0.00160 -0.00160 0.00181 0.05376 21 R21 -0.12448 0.12448 -0.00341 0.05514 22 R22 0.18002 -0.18002 -0.00417 0.06667 23 R23 -0.20181 0.20181 0.00784 0.07891 24 R24 -0.20478 0.20478 0.01731 0.08632 25 R25 0.16738 -0.16738 0.00610 0.09071 26 R26 0.16849 -0.16849 0.00465 0.09518 27 A1 -0.02949 0.02949 0.00517 0.11631 28 A2 0.07835 -0.07835 -0.00181 0.01024 29 A3 0.04145 -0.04145 0.00206 0.12841 30 A4 0.00617 -0.00617 0.00077 0.14401 31 A5 0.04692 -0.04692 0.00039 0.14564 32 A6 -0.00333 0.00333 -0.00776 0.15105 33 A7 -0.01623 0.01623 0.06687 0.21522 34 A8 -0.04075 0.04075 -0.02478 0.24372 35 A9 0.05718 -0.05718 0.00734 0.26244 36 A10 0.02120 -0.02120 0.01600 0.29368 37 A11 -0.00915 0.00915 0.03456 0.30093 38 A12 0.02995 -0.02995 0.02873 0.32496 39 A13 -0.02979 0.02979 0.00456 0.34169 40 A14 0.01298 -0.01298 -0.00847 0.37305 41 A15 0.00028 -0.00028 -0.02001 0.41732 42 A16 -0.02952 0.02952 -0.00933 0.43727 43 A17 0.01340 -0.01340 0.000001000.00000 44 A18 -0.02029 0.02029 0.000001000.00000 45 A19 -0.07610 0.07610 0.000001000.00000 46 A20 0.00456 -0.00456 0.000001000.00000 47 A21 -0.00789 0.00789 0.000001000.00000 48 A22 0.04412 -0.04412 0.000001000.00000 49 A23 0.05302 -0.05302 0.000001000.00000 50 A24 -0.09893 0.09893 0.000001000.00000 51 A25 -0.05598 0.05598 0.000001000.00000 52 A26 -0.00337 0.00337 0.000001000.00000 53 A27 -0.03257 0.03257 0.000001000.00000 54 A28 0.02412 -0.02412 0.000001000.00000 55 A29 0.04529 -0.04529 0.000001000.00000 56 A30 -0.12015 0.12015 0.000001000.00000 57 A31 0.09786 -0.09786 0.000001000.00000 58 A32 -0.08879 0.08879 0.000001000.00000 59 A33 0.02173 -0.02173 0.000001000.00000 60 A34 0.06530 -0.06530 0.000001000.00000 61 A35 0.00872 -0.00872 0.000001000.00000 62 A36 -0.02684 0.02684 0.000001000.00000 63 A37 -0.04503 0.04503 0.000001000.00000 64 A38 0.09685 -0.09685 0.000001000.00000 65 A39 0.05099 -0.05099 0.000001000.00000 66 A40 0.05483 -0.05483 0.000001000.00000 67 A41 0.11493 -0.11493 0.000001000.00000 68 A42 0.09436 -0.09436 0.000001000.00000 69 A43 -0.03672 0.03672 0.000001000.00000 70 A44 0.03915 -0.03915 0.000001000.00000 71 A45 0.09891 -0.09891 0.000001000.00000 72 A46 -0.01794 0.01794 0.000001000.00000 73 D1 -0.00601 0.00601 0.000001000.00000 74 D2 0.02407 -0.02407 0.000001000.00000 75 D3 -0.10945 0.10945 0.000001000.00000 76 D4 -0.09936 0.09936 0.000001000.00000 77 D5 0.01545 -0.01545 0.000001000.00000 78 D6 0.02554 -0.02554 0.000001000.00000 79 D7 0.02260 -0.02260 0.000001000.00000 80 D8 0.05268 -0.05268 0.000001000.00000 81 D9 -0.03763 0.03763 0.000001000.00000 82 D10 -0.00755 0.00755 0.000001000.00000 83 D11 0.03663 -0.03663 0.000001000.00000 84 D12 0.03960 -0.03960 0.000001000.00000 85 D13 -0.01543 0.01543 0.000001000.00000 86 D14 -0.00861 0.00861 0.000001000.00000 87 D15 -0.00564 0.00564 0.000001000.00000 88 D16 -0.06067 0.06067 0.000001000.00000 89 D17 0.08258 -0.08258 0.000001000.00000 90 D18 0.08555 -0.08555 0.000001000.00000 91 D19 0.03052 -0.03052 0.000001000.00000 92 D20 -0.02287 0.02287 0.000001000.00000 93 D21 0.01173 -0.01173 0.000001000.00000 94 D22 -0.01718 0.01718 0.000001000.00000 95 D23 -0.03253 0.03253 0.000001000.00000 96 D24 0.00057 -0.00057 0.000001000.00000 97 D25 -0.00698 0.00698 0.000001000.00000 98 D26 0.02762 -0.02762 0.000001000.00000 99 D27 -0.00129 0.00129 0.000001000.00000 100 D28 -0.07220 0.07220 0.000001000.00000 101 D29 -0.03910 0.03910 0.000001000.00000 102 D30 0.04713 -0.04713 0.000001000.00000 103 D31 0.04598 -0.04598 0.000001000.00000 104 D32 -0.04750 0.04750 0.000001000.00000 105 D33 0.01543 -0.01543 0.000001000.00000 106 D34 0.01428 -0.01428 0.000001000.00000 107 D35 -0.07920 0.07920 0.000001000.00000 108 D36 0.05869 -0.05869 0.000001000.00000 109 D37 0.05754 -0.05754 0.000001000.00000 110 D38 -0.03594 0.03594 0.000001000.00000 111 D39 0.01067 -0.01067 0.000001000.00000 112 D40 -0.04600 0.04600 0.000001000.00000 113 D41 0.10662 -0.10662 0.000001000.00000 114 D42 0.07680 -0.07680 0.000001000.00000 115 D43 -0.04276 0.04276 0.000001000.00000 116 D44 -0.07258 0.07258 0.000001000.00000 117 D45 -0.09822 0.09822 0.000001000.00000 118 D46 -0.15489 0.15489 0.000001000.00000 119 D47 0.05536 -0.05536 0.000001000.00000 120 D48 -0.00131 0.00131 0.000001000.00000 121 D49 0.04799 -0.04799 0.000001000.00000 122 D50 0.10927 -0.10927 0.000001000.00000 123 D51 -0.02936 0.02936 0.000001000.00000 124 D52 -0.05630 0.05630 0.000001000.00000 125 D53 -0.01823 0.01823 0.000001000.00000 126 D54 -0.01540 0.01540 0.000001000.00000 127 D55 0.04587 -0.04587 0.000001000.00000 128 D56 -0.09276 0.09276 0.000001000.00000 129 D57 -0.00889 0.00889 0.000001000.00000 130 D58 0.02918 -0.02918 0.000001000.00000 RFO step: Lambda0=1.671279964D-01 Lambda=-3.65666424D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.163 Iteration 1 RMS(Cart)= 0.02714097 RMS(Int)= 0.00042823 Iteration 2 RMS(Cart)= 0.00026648 RMS(Int)= 0.00026399 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59533 -0.02218 0.00000 -0.01252 -0.01238 2.58295 R2 4.27790 0.00447 0.00000 0.12512 0.12528 4.40318 R3 4.98806 0.03428 0.00000 -0.06167 -0.06158 4.92649 R4 7.68997 -0.01788 0.00000 -0.04278 -0.04334 7.64663 R5 6.54336 0.00727 0.00000 -0.00385 -0.00415 6.53921 R6 4.06343 -0.01896 0.00000 0.03522 0.03518 4.09861 R7 2.60888 -0.02530 0.00000 -0.00350 -0.00335 2.60553 R8 3.90268 0.01643 0.00000 -0.04915 -0.04916 3.85352 R9 6.06052 -0.00381 0.00000 0.06388 0.06371 6.12423 R10 3.96075 -0.00790 0.00000 -0.04866 -0.04850 3.91225 R11 6.27965 0.02564 0.00000 -0.02760 -0.02795 6.25170 R12 5.05315 0.01223 0.00000 -0.02486 -0.02480 5.02835 R13 6.62082 -0.00369 0.00000 0.02998 0.03055 6.65137 R14 7.88321 0.00355 0.00000 0.06250 0.06199 7.94520 R15 2.69774 -0.00876 0.00000 0.04139 0.04184 2.73959 R16 4.72598 0.02170 0.00000 0.08722 0.08691 4.81289 R17 2.10801 -0.01177 0.00000 0.03845 0.03890 2.14692 R18 1.96272 0.02065 0.00000 -0.02666 -0.02658 1.93615 R19 6.17112 0.00579 0.00000 -0.07180 -0.07164 6.09948 R20 2.60916 -0.01745 0.00000 -0.00254 -0.00189 2.60727 R21 6.52665 -0.00664 0.00000 0.04851 0.04868 6.57533 R22 1.91422 0.05137 0.00000 -0.04813 -0.04806 1.86616 R23 4.99792 0.01572 0.00000 0.08667 0.08694 5.08486 R24 4.70638 0.00213 0.00000 0.07839 0.07853 4.78491 R25 1.92099 0.04745 0.00000 -0.04492 -0.04511 1.87588 R26 1.91555 0.05127 0.00000 -0.04390 -0.04345 1.87210 A1 1.82506 -0.00217 0.00000 0.00891 0.00838 1.83344 A2 0.84839 0.07509 0.00000 -0.00723 -0.00701 0.84138 A3 0.86239 0.00030 0.00000 -0.01404 -0.01405 0.84834 A4 1.20838 0.00251 0.00000 -0.00225 -0.00234 1.20605 A5 0.44026 0.00534 0.00000 -0.01345 -0.01349 0.42677 A6 0.90116 0.00035 0.00000 0.00168 0.00139 0.90255 A7 1.82041 -0.00114 0.00000 0.00447 0.00417 1.82459 A8 0.84167 0.01626 0.00000 0.01941 0.01951 0.86118 A9 1.51169 0.00843 0.00000 -0.01723 -0.01724 1.49445 A10 2.11325 0.00066 0.00000 -0.00898 -0.00898 2.10427 A11 2.58426 0.00064 0.00000 0.00521 0.00509 2.58935 A12 1.47792 0.00785 0.00000 -0.00772 -0.00743 1.47049 A13 0.47220 -0.00053 0.00000 0.01381 0.01372 0.48592 A14 1.48877 0.00100 0.00000 -0.00477 -0.00510 1.48367 A15 1.80430 0.00914 0.00000 0.00194 0.00179 1.80609 A16 0.36049 -0.00219 0.00000 0.00951 0.00961 0.37010 A17 0.87413 0.02260 0.00000 0.00650 0.00633 0.88046 A18 1.22548 0.00837 0.00000 0.00980 0.00980 1.23528 A19 0.93933 -0.00073 0.00000 0.02668 0.02651 0.96583 A20 1.62888 0.00512 0.00000 -0.00034 -0.00053 1.62836 A21 1.58400 -0.00409 0.00000 0.00139 0.00125 1.58525 A22 0.53736 0.02573 0.00000 -0.00308 -0.00334 0.53402 A23 0.41625 0.01203 0.00000 -0.01527 -0.01517 0.40108 A24 1.87164 -0.01265 0.00000 0.03298 0.03287 1.90451 A25 1.63420 0.00580 0.00000 0.01976 0.01984 1.65404 A26 0.66154 -0.00441 0.00000 0.00243 0.00250 0.66404 A27 2.03465 0.00253 0.00000 0.01372 0.01365 2.04830 A28 2.07522 0.02239 0.00000 -0.00311 -0.00286 2.07236 A29 2.05530 0.00867 0.00000 -0.01121 -0.01198 2.04333 A30 1.29747 -0.00868 0.00000 0.03861 0.03855 1.33602 A31 1.88341 0.03247 0.00000 -0.02415 -0.02413 1.85929 A32 2.19973 0.00429 0.00000 0.03298 0.03309 2.23283 A33 2.10601 0.00388 0.00000 -0.00698 -0.00681 2.09920 A34 0.70222 0.00356 0.00000 -0.02228 -0.02201 0.68021 A35 2.04512 0.00114 0.00000 -0.00128 -0.00124 2.04388 A36 1.95202 0.00829 0.00000 0.01327 0.01296 1.96498 A37 2.08290 -0.00210 0.00000 0.01449 0.01418 2.09708 A38 1.73747 -0.00629 0.00000 -0.03550 -0.03476 1.70271 A39 0.38984 0.01379 0.00000 -0.00982 -0.00978 0.38006 A40 0.42452 0.02347 0.00000 -0.00803 -0.00815 0.41638 A41 1.94432 0.00194 0.00000 -0.03745 -0.03689 1.90743 A42 1.94503 0.00407 0.00000 -0.03065 -0.03034 1.91468 A43 2.09764 0.00228 0.00000 0.01367 0.01318 2.11082 A44 2.06320 0.00460 0.00000 -0.01111 -0.01087 2.05233 A45 0.67661 0.02993 0.00000 -0.01857 -0.01858 0.65803 A46 2.01269 -0.00235 0.00000 0.00529 0.00542 2.01811 D1 -1.12622 0.00067 0.00000 0.00187 0.00200 -1.12422 D2 0.29175 0.00663 0.00000 -0.00692 -0.00689 0.28486 D3 0.32835 -0.00552 0.00000 0.03808 0.03871 0.36706 D4 0.37718 -0.01612 0.00000 0.03109 0.03146 0.40863 D5 -0.81527 0.01183 0.00000 -0.00186 -0.00188 -0.81715 D6 -0.76645 0.00123 0.00000 -0.00885 -0.00913 -0.77558 D7 -0.45718 0.00546 0.00000 -0.00618 -0.00617 -0.46335 D8 0.96080 0.01142 0.00000 -0.01497 -0.01506 0.94573 D9 -2.74427 -0.00208 0.00000 0.01233 0.01241 -2.73187 D10 -1.32630 0.00388 0.00000 0.00355 0.00352 -1.32278 D11 -0.02366 0.00230 0.00000 -0.01153 -0.01151 -0.03517 D12 -2.19391 -0.00123 0.00000 -0.01375 -0.01376 -2.20767 D13 2.10313 0.00140 0.00000 0.00398 0.00398 2.10711 D14 -0.85627 -0.00509 0.00000 0.00207 0.00195 -0.85432 D15 -3.02652 -0.00862 0.00000 -0.00016 -0.00030 -3.02682 D16 1.27053 -0.00599 0.00000 0.01757 0.01744 1.28796 D17 0.43118 0.00764 0.00000 -0.02469 -0.02480 0.40638 D18 -1.73907 0.00411 0.00000 -0.02692 -0.02705 -1.76612 D19 2.55797 0.00675 0.00000 -0.00919 -0.00931 2.54866 D20 1.14057 -0.00110 0.00000 0.00932 0.00926 1.14983 D21 0.04977 0.01420 0.00000 0.00080 0.00092 0.05069 D22 -0.24794 0.00370 0.00000 0.00659 0.00665 -0.24129 D23 0.46558 -0.00316 0.00000 0.01051 0.01057 0.47615 D24 0.81045 0.00535 0.00000 0.00100 0.00110 0.81156 D25 -1.94424 -0.01344 0.00000 -0.00082 -0.00082 -1.94507 D26 -3.03504 0.00186 0.00000 -0.00934 -0.00916 -3.04421 D27 2.95044 -0.00864 0.00000 -0.00355 -0.00343 2.94701 D28 -0.94634 -0.01293 0.00000 0.02099 0.02083 -0.92551 D29 -0.60147 -0.00443 0.00000 0.01149 0.01136 -0.59011 D30 -0.02257 0.00533 0.00000 -0.01627 -0.01629 -0.03886 D31 -2.12664 -0.00308 0.00000 -0.02051 -0.02089 -2.14753 D32 0.51579 0.00365 0.00000 0.01425 0.01430 0.53009 D33 0.29621 0.00088 0.00000 -0.00649 -0.00643 0.28978 D34 -1.80786 -0.00753 0.00000 -0.01073 -0.01103 -1.81890 D35 0.83456 -0.00080 0.00000 0.02404 0.02416 0.85872 D36 0.83209 0.02597 0.00000 -0.00943 -0.00963 0.82246 D37 -1.27199 0.01757 0.00000 -0.01367 -0.01423 -1.28622 D38 1.37044 0.02429 0.00000 0.02110 0.02096 1.39140 D39 -1.14266 -0.01255 0.00000 -0.00656 -0.00646 -1.14912 D40 1.66514 -0.00337 0.00000 0.01675 0.01702 1.68216 D41 -0.74463 0.07267 0.00000 -0.01785 -0.01792 -0.76255 D42 0.79501 0.08412 0.00000 -0.00133 -0.00131 0.79370 D43 -3.04826 -0.00963 0.00000 0.00890 0.00856 -3.03970 D44 -1.50862 0.00182 0.00000 0.02542 0.02517 -1.48345 D45 0.66873 -0.00942 0.00000 0.03281 0.03262 0.70135 D46 -2.80666 -0.00024 0.00000 0.05612 0.05610 -2.75056 D47 -1.47592 -0.01046 0.00000 -0.02159 -0.02160 -1.49752 D48 1.33188 -0.00128 0.00000 0.00172 0.00189 1.33376 D49 1.09838 0.00940 0.00000 -0.01466 -0.01476 1.08362 D50 1.44213 0.02083 0.00000 -0.02901 -0.02855 1.41358 D51 0.71305 -0.01253 0.00000 0.00133 0.00086 0.71391 D52 -0.56549 0.00790 0.00000 0.02351 0.02403 -0.54146 D53 3.08454 -0.00120 0.00000 0.00527 0.00573 3.09027 D54 0.32922 0.00177 0.00000 0.00518 0.00510 0.33432 D55 0.67297 0.01319 0.00000 -0.00917 -0.00868 0.66429 D56 -0.05611 -0.02016 0.00000 0.02118 0.02073 -0.03538 D57 2.91703 -0.00212 0.00000 0.00279 0.00289 2.91991 D58 0.28387 -0.01122 0.00000 -0.01545 -0.01542 0.26845 Item Value Threshold Converged? Maximum Force 0.084117 0.000450 NO RMS Force 0.018073 0.000300 NO Maximum Displacement 0.130344 0.001800 NO RMS Displacement 0.027157 0.001200 NO Predicted change in Energy= 1.738939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129728 1.159740 0.184436 2 6 0 1.418936 -0.048371 -0.385712 3 6 0 1.045100 -1.222808 0.232343 4 6 0 -1.023381 -1.164332 0.169028 5 6 0 -1.444788 0.082204 -0.439471 6 6 0 -1.197036 1.283410 0.192448 7 1 0 1.277339 -2.081302 -0.311812 8 1 0 1.308165 -1.238345 1.191270 9 1 0 -1.149744 -2.128836 -0.417901 10 1 0 1.343390 2.031192 -0.284435 11 1 0 1.123838 1.252933 1.204365 12 1 0 -1.142157 -1.251891 1.182911 13 1 0 1.597543 -0.193000 -1.445083 14 1 0 -1.655692 0.063350 -1.404030 15 1 0 -1.169093 1.342807 1.182947 16 1 0 -1.462103 2.113252 -0.279286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366836 0.000000 3 C 2.384531 1.378785 0.000000 4 C 3.168189 2.741900 2.070275 0.000000 5 C 2.859803 2.867203 2.890316 1.449726 0.000000 6 C 2.330061 2.991859 3.363018 2.454007 1.379710 7 H 3.282134 2.039196 1.042618 2.522965 3.479516 8 H 2.606984 1.978682 0.994477 2.546872 3.461490 9 H 4.046422 3.305675 2.461918 1.136099 2.230743 10 H 1.012383 2.083397 3.308255 4.002325 3.405367 11 H 1.024194 2.075769 2.660886 3.394943 3.266594 12 H 3.460401 3.235465 2.385061 1.024565 2.122149 13 H 2.168891 1.084013 2.044371 3.227705 3.216017 14 H 3.388784 3.240801 3.409721 2.093212 0.987528 15 H 2.512989 3.330760 3.519755 2.708323 2.073010 16 H 2.800323 3.603377 4.204417 3.337067 2.037428 6 7 8 9 10 6 C 0.000000 7 H 4.206911 0.000000 8 H 3.692279 1.723595 0.000000 9 H 3.466726 2.429865 3.069807 0.000000 10 H 2.690791 4.113115 3.587313 4.851737 0.000000 11 H 2.532066 3.665989 2.498122 4.386032 1.694229 12 H 2.722459 2.962445 2.450373 1.825291 4.371462 13 H 3.559630 2.225425 2.850761 3.514277 2.521652 14 H 2.060984 3.794094 4.149029 2.456443 3.757710 15 H 0.992672 4.465855 3.577600 3.823009 2.989925 16 H 0.990672 5.009978 4.590220 4.255830 2.806697 11 12 13 14 15 11 H 0.000000 12 H 3.377771 0.000000 13 H 3.055272 3.941263 0.000000 14 H 3.993071 2.947175 3.263577 0.000000 15 H 2.294792 2.594838 4.113334 2.926814 0.000000 16 H 3.102976 3.683011 4.004911 2.346193 1.678561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744859 -1.439864 0.140252 2 6 0 -1.372720 -0.363182 -0.420807 3 6 0 -1.376201 0.858225 0.218881 4 6 0 0.616111 1.420563 0.196302 5 6 0 1.399841 0.367404 -0.418781 6 6 0 1.512284 -0.863953 0.193361 7 1 0 -1.845716 1.617801 -0.319312 8 1 0 -1.646716 0.777693 1.172464 9 1 0 0.457807 2.389029 -0.376179 10 1 0 -0.681301 -2.326977 -0.343391 11 1 0 -0.727201 -1.545004 1.158883 12 1 0 0.687618 1.521697 1.213353 13 1 0 -1.569941 -0.259782 -1.481701 14 1 0 1.610401 0.465296 -1.378622 15 1 0 1.488021 -0.946415 1.182304 16 1 0 2.020296 -1.568501 -0.283049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6417539 3.5294590 2.2995896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2312044815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 -0.002772 0.001096 -0.027625 Ang= -3.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724404. 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) = -231.560413249 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028136250 -0.050459959 -0.027832413 2 6 -0.009934203 0.040176063 -0.021827518 3 6 -0.043549032 0.003192595 -0.046577887 4 6 0.030956501 -0.017527134 -0.063331878 5 6 0.037184995 -0.000547394 0.104923758 6 6 -0.014594290 -0.098733021 -0.054089804 7 1 0.001964788 -0.027839955 -0.007857220 8 1 0.001507737 -0.012667136 0.082004298 9 1 -0.005439901 0.033284359 0.020888646 10 1 0.008543034 0.046718352 -0.031419417 11 1 -0.009732595 -0.001923761 0.045044887 12 1 -0.007080247 -0.006780507 0.042982005 13 1 -0.000177527 0.019197306 0.001914983 14 1 -0.016140462 0.001838986 -0.082013395 15 1 0.011655692 0.001377247 0.076605040 16 1 -0.013300740 0.070693960 -0.039414086 ------------------------------------------------------------------- Cartesian Forces: Max 0.104923758 RMS 0.040219555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094058123 RMS 0.022172055 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01009 0.01432 0.01479 0.01707 0.01811 Eigenvalues --- 0.01933 0.01998 0.02171 0.02190 0.02434 Eigenvalues --- 0.02705 0.02771 0.02921 0.03032 0.03333 Eigenvalues --- 0.03531 0.03847 0.04377 0.04683 0.05319 Eigenvalues --- 0.05569 0.06733 0.07806 0.09305 0.09381 Eigenvalues --- 0.10109 0.10991 0.12175 0.12814 0.14396 Eigenvalues --- 0.14636 0.15159 0.21674 0.24714 0.26237 Eigenvalues --- 0.29517 0.30485 0.33092 0.34202 0.37458 Eigenvalues --- 0.41673 0.436801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D12 D15 R12 D19 1 0.40653 0.39250 0.35761 0.29731 0.29495 D13 D16 R11 D21 D34 1 0.28092 0.24603 -0.17960 0.13938 -0.13674 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03744 -0.03744 -0.10728 0.10991 2 R2 -0.35729 0.35729 -0.00090 0.01432 3 R3 0.21883 -0.21883 0.00915 0.01479 4 R4 0.10785 -0.10785 0.00186 0.01707 5 R5 0.02177 -0.02177 0.00028 0.01811 6 R6 -0.12193 0.12193 -0.00166 0.01933 7 R7 -0.00400 0.00400 0.00403 0.01998 8 R8 0.19721 -0.19721 0.00269 0.02171 9 R9 -0.17933 0.17933 -0.00230 0.02190 10 R10 0.11603 -0.11603 -0.00160 0.02434 11 R11 0.18200 -0.18200 -0.00352 0.02705 12 R12 0.09660 -0.09660 0.00121 0.02771 13 R13 -0.10336 0.10336 -0.00039 0.02921 14 R14 -0.16965 0.16965 -0.00296 0.03032 15 R15 -0.12956 0.12956 0.00362 0.03333 16 R16 -0.22149 0.22149 -0.00014 0.03531 17 R17 -0.13944 0.13944 0.00210 0.03847 18 R18 0.09526 -0.09526 -0.00166 0.04377 19 R19 0.20809 -0.20809 -0.00460 0.04683 20 R20 0.00175 -0.00175 -0.00295 0.05319 21 R21 -0.13313 0.13313 -0.00222 0.05569 22 R22 0.17630 -0.17630 0.00277 0.06733 23 R23 -0.20395 0.20395 -0.00849 0.07806 24 R24 -0.20606 0.20606 0.00496 0.09305 25 R25 0.17045 -0.17045 0.00461 0.09381 26 R26 0.16461 -0.16461 0.01130 0.10109 27 A1 -0.02813 0.02813 0.00166 0.01009 28 A2 0.07928 -0.07928 0.00263 0.12175 29 A3 0.03955 -0.03955 0.00334 0.12814 30 A4 0.00390 -0.00390 0.00089 0.14396 31 A5 0.05043 -0.05043 0.00104 0.14636 32 A6 -0.00523 0.00523 -0.00930 0.15159 33 A7 -0.01259 0.01259 0.07643 0.21674 34 A8 -0.04073 0.04073 -0.03027 0.24714 35 A9 0.05783 -0.05783 0.02044 0.26237 36 A10 0.02422 -0.02422 -0.00600 0.29517 37 A11 -0.02573 0.02573 -0.04376 0.30485 38 A12 0.02694 -0.02694 0.04810 0.33092 39 A13 -0.04951 0.04951 0.00625 0.34202 40 A14 0.01825 -0.01825 -0.01470 0.37458 41 A15 -0.00152 0.00152 -0.02396 0.41673 42 A16 -0.02977 0.02977 -0.01640 0.43680 43 A17 -0.00285 0.00285 0.000001000.00000 44 A18 -0.01617 0.01617 0.000001000.00000 45 A19 -0.07439 0.07439 0.000001000.00000 46 A20 0.00234 -0.00234 0.000001000.00000 47 A21 -0.00143 0.00143 0.000001000.00000 48 A22 0.02926 -0.02926 0.000001000.00000 49 A23 0.05243 -0.05243 0.000001000.00000 50 A24 -0.09385 0.09385 0.000001000.00000 51 A25 -0.05514 0.05514 0.000001000.00000 52 A26 -0.00185 0.00185 0.000001000.00000 53 A27 -0.02906 0.02906 0.000001000.00000 54 A28 0.02348 -0.02348 0.000001000.00000 55 A29 0.04990 -0.04990 0.000001000.00000 56 A30 -0.11900 0.11900 0.000001000.00000 57 A31 0.10033 -0.10033 0.000001000.00000 58 A32 -0.08766 0.08766 0.000001000.00000 59 A33 0.00792 -0.00792 0.000001000.00000 60 A34 0.05035 -0.05035 0.000001000.00000 61 A35 0.01175 -0.01175 0.000001000.00000 62 A36 -0.03088 0.03088 0.000001000.00000 63 A37 -0.03429 0.03429 0.000001000.00000 64 A38 0.09400 -0.09400 0.000001000.00000 65 A39 0.04923 -0.04923 0.000001000.00000 66 A40 0.03743 -0.03743 0.000001000.00000 67 A41 0.10805 -0.10805 0.000001000.00000 68 A42 0.09373 -0.09373 0.000001000.00000 69 A43 -0.03446 0.03446 0.000001000.00000 70 A44 0.03621 -0.03621 0.000001000.00000 71 A45 0.08106 -0.08106 0.000001000.00000 72 A46 -0.01842 0.01842 0.000001000.00000 73 D1 -0.00222 0.00222 0.000001000.00000 74 D2 0.03104 -0.03104 0.000001000.00000 75 D3 -0.11509 0.11509 0.000001000.00000 76 D4 -0.10679 0.10679 0.000001000.00000 77 D5 0.01514 -0.01514 0.000001000.00000 78 D6 0.02344 -0.02344 0.000001000.00000 79 D7 0.02122 -0.02122 0.000001000.00000 80 D8 0.05448 -0.05448 0.000001000.00000 81 D9 -0.04281 0.04281 0.000001000.00000 82 D10 -0.00955 0.00955 0.000001000.00000 83 D11 0.02156 -0.02156 0.000001000.00000 84 D12 0.03871 -0.03871 0.000001000.00000 85 D13 -0.00999 0.00999 0.000001000.00000 86 D14 -0.01669 0.01669 0.000001000.00000 87 D15 0.00046 -0.00046 0.000001000.00000 88 D16 -0.04824 0.04824 0.000001000.00000 89 D17 0.07173 -0.07173 0.000001000.00000 90 D18 0.08888 -0.08888 0.000001000.00000 91 D19 0.04018 -0.04018 0.000001000.00000 92 D20 -0.02316 0.02316 0.000001000.00000 93 D21 0.01195 -0.01195 0.000001000.00000 94 D22 -0.02144 0.02144 0.000001000.00000 95 D23 -0.03358 0.03358 0.000001000.00000 96 D24 -0.00447 0.00447 0.000001000.00000 97 D25 -0.00750 0.00750 0.000001000.00000 98 D26 0.02761 -0.02761 0.000001000.00000 99 D27 -0.00578 0.00578 0.000001000.00000 100 D28 -0.07189 0.07189 0.000001000.00000 101 D29 -0.04279 0.04279 0.000001000.00000 102 D30 0.05015 -0.05015 0.000001000.00000 103 D31 0.04874 -0.04874 0.000001000.00000 104 D32 -0.05021 0.05021 0.000001000.00000 105 D33 0.01793 -0.01793 0.000001000.00000 106 D34 0.01651 -0.01651 0.000001000.00000 107 D35 -0.08244 0.08244 0.000001000.00000 108 D36 0.04702 -0.04702 0.000001000.00000 109 D37 0.04561 -0.04561 0.000001000.00000 110 D38 -0.05334 0.05334 0.000001000.00000 111 D39 0.00446 -0.00446 0.000001000.00000 112 D40 -0.05293 0.05293 0.000001000.00000 113 D41 0.10739 -0.10739 0.000001000.00000 114 D42 0.07533 -0.07533 0.000001000.00000 115 D43 -0.04816 0.04816 0.000001000.00000 116 D44 -0.08022 0.08022 0.000001000.00000 117 D45 -0.09742 0.09742 0.000001000.00000 118 D46 -0.15481 0.15481 0.000001000.00000 119 D47 0.05199 -0.05199 0.000001000.00000 120 D48 -0.00540 0.00540 0.000001000.00000 121 D49 0.05520 -0.05520 0.000001000.00000 122 D50 0.11438 -0.11438 0.000001000.00000 123 D51 0.00153 -0.00153 0.000001000.00000 124 D52 -0.06306 0.06306 0.000001000.00000 125 D53 -0.02126 0.02126 0.000001000.00000 126 D54 0.00969 -0.00969 0.000001000.00000 127 D55 0.06887 -0.06887 0.000001000.00000 128 D56 -0.04398 0.04398 0.000001000.00000 129 D57 -0.01238 0.01238 0.000001000.00000 130 D58 0.02941 -0.02941 0.000001000.00000 RFO step: Lambda0=1.754951927D-01 Lambda=-4.61221007D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.02689856 RMS(Int)= 0.00042770 Iteration 2 RMS(Cart)= 0.00027409 RMS(Int)= 0.00025490 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58295 -0.02680 0.00000 -0.01655 -0.01642 2.56653 R2 4.40318 0.00569 0.00000 0.13054 0.13063 4.53381 R3 4.92649 0.04076 0.00000 -0.05878 -0.05869 4.86780 R4 7.64663 -0.02223 0.00000 -0.04520 -0.04574 7.60089 R5 6.53921 0.01164 0.00000 -0.00100 -0.00132 6.53789 R6 4.09861 -0.02456 0.00000 0.03035 0.03030 4.12891 R7 2.60553 -0.02415 0.00000 -0.00041 -0.00029 2.60523 R8 3.85352 0.02208 0.00000 -0.05526 -0.05529 3.79823 R9 6.12423 -0.00147 0.00000 0.06521 0.06507 6.18930 R10 3.91225 -0.01608 0.00000 -0.05416 -0.05408 3.85817 R11 6.25170 0.03319 0.00000 -0.03174 -0.03207 6.21962 R12 5.02835 0.01214 0.00000 -0.02953 -0.02944 4.99891 R13 6.65137 -0.00615 0.00000 0.03062 0.03124 6.68262 R14 7.94520 0.00856 0.00000 0.06506 0.06450 8.00970 R15 2.73959 -0.01151 0.00000 0.04026 0.04068 2.78026 R16 4.81289 0.02568 0.00000 0.09192 0.09166 4.90455 R17 2.14692 -0.01932 0.00000 0.03758 0.03801 2.18493 R18 1.93615 0.03004 0.00000 -0.02295 -0.02286 1.91329 R19 6.09948 0.00771 0.00000 -0.07155 -0.07138 6.02810 R20 2.60727 -0.02702 0.00000 -0.00464 -0.00405 2.60322 R21 6.57533 -0.01148 0.00000 0.04494 0.04514 6.62047 R22 1.86616 0.07665 0.00000 -0.03865 -0.03859 1.82757 R23 5.08486 0.01772 0.00000 0.08616 0.08641 5.17127 R24 4.78491 -0.00056 0.00000 0.07275 0.07288 4.85779 R25 1.87588 0.07224 0.00000 -0.03834 -0.03852 1.83735 R26 1.87210 0.07297 0.00000 -0.03513 -0.03465 1.83744 A1 1.83344 -0.00499 0.00000 0.00663 0.00611 1.83956 A2 0.84138 0.08607 0.00000 -0.00138 -0.00108 0.84030 A3 0.84834 0.00063 0.00000 -0.01417 -0.01418 0.83415 A4 1.20605 0.00319 0.00000 -0.00189 -0.00198 1.20406 A5 0.42677 0.00639 0.00000 -0.01377 -0.01381 0.41296 A6 0.90255 -0.00069 0.00000 0.00183 0.00154 0.90409 A7 1.82459 -0.00310 0.00000 0.00220 0.00191 1.82649 A8 0.86118 0.01972 0.00000 0.02147 0.02163 0.88281 A9 1.49445 0.01086 0.00000 -0.01653 -0.01655 1.47790 A10 2.10427 -0.00045 0.00000 -0.01009 -0.01007 2.09420 A11 2.58935 0.00032 0.00000 0.00760 0.00753 2.59688 A12 1.47049 0.01133 0.00000 -0.00487 -0.00457 1.46592 A13 0.48592 0.00021 0.00000 0.01725 0.01721 0.50313 A14 1.48367 0.00090 0.00000 -0.00729 -0.00765 1.47602 A15 1.80609 0.01170 0.00000 0.00384 0.00373 1.80982 A16 0.37010 -0.00224 0.00000 0.00968 0.00975 0.37985 A17 0.88046 0.02500 0.00000 0.00871 0.00857 0.88903 A18 1.23528 0.01157 0.00000 0.00971 0.00969 1.24497 A19 0.96583 -0.00095 0.00000 0.02671 0.02656 0.99239 A20 1.62836 0.00648 0.00000 0.00042 0.00025 1.62861 A21 1.58525 -0.00329 0.00000 -0.00039 -0.00051 1.58474 A22 0.53402 0.02857 0.00000 -0.00106 -0.00128 0.53275 A23 0.40108 0.01747 0.00000 -0.01348 -0.01337 0.38770 A24 1.90451 -0.01449 0.00000 0.03183 0.03174 1.93625 A25 1.65404 0.00663 0.00000 0.02061 0.02068 1.67472 A26 0.66404 -0.00401 0.00000 0.00242 0.00249 0.66653 A27 2.04830 0.00213 0.00000 0.01342 0.01334 2.06164 A28 2.07236 0.02442 0.00000 -0.00209 -0.00186 2.07051 A29 2.04333 0.00892 0.00000 -0.01264 -0.01335 2.02998 A30 1.33602 -0.01092 0.00000 0.03762 0.03756 1.37358 A31 1.85929 0.03951 0.00000 -0.02163 -0.02160 1.83769 A32 2.23283 0.00508 0.00000 0.03364 0.03371 2.26654 A33 2.09920 0.00600 0.00000 -0.00235 -0.00216 2.09704 A34 0.68021 0.00387 0.00000 -0.01900 -0.01875 0.66145 A35 2.04388 0.00077 0.00000 -0.00154 -0.00153 2.04235 A36 1.96498 0.01088 0.00000 0.01508 0.01487 1.97985 A37 2.09708 -0.00402 0.00000 0.01021 0.00984 2.10693 A38 1.70271 -0.00610 0.00000 -0.03518 -0.03448 1.66823 A39 0.38006 0.01593 0.00000 -0.00960 -0.00957 0.37050 A40 0.41638 0.02519 0.00000 -0.00632 -0.00646 0.40992 A41 1.90743 0.00329 0.00000 -0.03666 -0.03614 1.87129 A42 1.91468 0.00527 0.00000 -0.03269 -0.03231 1.88238 A43 2.11082 0.00369 0.00000 0.01352 0.01294 2.12376 A44 2.05233 0.00547 0.00000 -0.00936 -0.00910 2.04323 A45 0.65803 0.03321 0.00000 -0.01579 -0.01582 0.64221 A46 2.01811 -0.00307 0.00000 0.00546 0.00558 2.02369 D1 -1.12422 0.00111 0.00000 0.00124 0.00138 -1.12284 D2 0.28486 0.00923 0.00000 -0.00834 -0.00836 0.27650 D3 0.36706 -0.00698 0.00000 0.04120 0.04175 0.40881 D4 0.40863 -0.02114 0.00000 0.03094 0.03112 0.43975 D5 -0.81715 0.01511 0.00000 0.00035 0.00042 -0.81673 D6 -0.77558 0.00096 0.00000 -0.00991 -0.01021 -0.78579 D7 -0.46335 0.00792 0.00000 -0.00432 -0.00427 -0.46762 D8 0.94573 0.01604 0.00000 -0.01391 -0.01401 0.93173 D9 -2.73187 -0.00350 0.00000 0.01303 0.01314 -2.71872 D10 -1.32278 0.00461 0.00000 0.00344 0.00340 -1.31938 D11 -0.03517 0.00408 0.00000 -0.00619 -0.00615 -0.04132 D12 -2.20767 0.00068 0.00000 -0.01064 -0.01065 -2.21831 D13 2.10711 0.00201 0.00000 0.00232 0.00229 2.10940 D14 -0.85432 -0.00718 0.00000 0.00379 0.00368 -0.85064 D15 -3.02682 -0.01058 0.00000 -0.00066 -0.00081 -3.02763 D16 1.28796 -0.00924 0.00000 0.01230 0.01212 1.30008 D17 0.40638 0.01026 0.00000 -0.02003 -0.02012 0.38627 D18 -1.76612 0.00685 0.00000 -0.02449 -0.02461 -1.79073 D19 2.54866 0.00819 0.00000 -0.01152 -0.01167 2.53699 D20 1.14983 -0.00014 0.00000 0.00961 0.00955 1.15937 D21 0.05069 0.01804 0.00000 0.00455 0.00462 0.05530 D22 -0.24129 0.00480 0.00000 0.01011 0.01012 -0.23117 D23 0.47615 -0.00507 0.00000 0.01058 0.01070 0.48684 D24 0.81156 0.00800 0.00000 0.00399 0.00408 0.81563 D25 -1.94507 -0.01609 0.00000 -0.00402 -0.00390 -1.94897 D26 -3.04421 0.00209 0.00000 -0.00907 -0.00883 -3.05304 D27 2.94701 -0.01115 0.00000 -0.00352 -0.00333 2.94368 D28 -0.92551 -0.01904 0.00000 0.01887 0.01876 -0.90675 D29 -0.59011 -0.00597 0.00000 0.01229 0.01214 -0.57797 D30 -0.03886 0.00494 0.00000 -0.01642 -0.01638 -0.05523 D31 -2.14753 -0.00349 0.00000 -0.02153 -0.02189 -2.16942 D32 0.53009 0.00274 0.00000 0.01385 0.01392 0.54400 D33 0.28978 -0.00007 0.00000 -0.00703 -0.00693 0.28285 D34 -1.81890 -0.00850 0.00000 -0.01213 -0.01244 -1.83134 D35 0.85872 -0.00226 0.00000 0.02325 0.02337 0.88209 D36 0.82246 0.02788 0.00000 -0.00815 -0.00827 0.81418 D37 -1.28622 0.01945 0.00000 -0.01326 -0.01379 -1.30001 D38 1.39140 0.02568 0.00000 0.02212 0.02202 1.41342 D39 -1.14912 -0.01400 0.00000 -0.00617 -0.00600 -1.15512 D40 1.68216 -0.00512 0.00000 0.01780 0.01809 1.70025 D41 -0.76255 0.08071 0.00000 -0.01311 -0.01319 -0.77574 D42 0.79370 0.09406 0.00000 0.00403 0.00395 0.79765 D43 -3.03970 -0.01372 0.00000 0.00871 0.00842 -3.03129 D44 -1.48345 -0.00038 0.00000 0.02585 0.02556 -1.45789 D45 0.70135 -0.01045 0.00000 0.03291 0.03279 0.73413 D46 -2.75056 -0.00157 0.00000 0.05688 0.05688 -2.69368 D47 -1.49752 -0.01184 0.00000 -0.02122 -0.02116 -1.51868 D48 1.33376 -0.00296 0.00000 0.00275 0.00293 1.33669 D49 1.08362 0.01058 0.00000 -0.01685 -0.01687 1.06674 D50 1.41358 0.02383 0.00000 -0.03053 -0.03005 1.38354 D51 0.71391 -0.01275 0.00000 -0.00465 -0.00499 0.70892 D52 -0.54146 0.00860 0.00000 0.02799 0.02851 -0.51295 D53 3.09027 -0.00421 0.00000 0.00511 0.00553 3.09579 D54 0.33432 0.00174 0.00000 -0.00108 -0.00111 0.33321 D55 0.66429 0.01499 0.00000 -0.01475 -0.01428 0.65001 D56 -0.03538 -0.02158 0.00000 0.01112 0.01077 -0.02461 D57 2.91991 -0.00148 0.00000 0.00547 0.00564 2.92555 D58 0.26845 -0.01429 0.00000 -0.01741 -0.01734 0.25111 Item Value Threshold Converged? Maximum Force 0.094058 0.000450 NO RMS Force 0.022172 0.000300 NO Maximum Displacement 0.130637 0.001800 NO RMS Displacement 0.026914 0.001200 NO Predicted change in Energy= 1.782393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153988 1.138821 0.184248 2 6 0 1.427997 -0.065310 -0.381042 3 6 0 1.032621 -1.227248 0.246812 4 6 0 -1.005999 -1.150751 0.165979 5 6 0 -1.461123 0.108051 -0.444645 6 6 0 -1.239237 1.307507 0.195479 7 1 0 1.280862 -2.068766 -0.314926 8 1 0 1.377295 -1.221641 1.191101 9 1 0 -1.105701 -2.129204 -0.441906 10 1 0 1.364980 2.005768 -0.272509 11 1 0 1.124066 1.236950 1.204422 12 1 0 -1.154268 -1.245164 1.163072 13 1 0 1.602115 -0.255082 -1.437511 14 1 0 -1.686009 0.084097 -1.384937 15 1 0 -1.188016 1.367330 1.164570 16 1 0 -1.523523 2.114647 -0.266190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358148 0.000000 3 C 2.370005 1.378630 0.000000 4 C 3.147700 2.720616 2.041656 0.000000 5 C 2.880417 2.895016 2.912026 1.471252 0.000000 6 C 2.399188 3.054691 3.404255 2.469474 1.377565 7 H 3.248674 2.009939 1.041789 2.510728 3.503404 8 H 2.575926 1.952256 1.005243 2.595378 3.535585 9 H 4.022219 3.268485 2.420802 1.156215 2.265313 10 H 1.002369 2.074877 3.291284 3.972081 3.408492 11 H 1.025319 2.074115 2.645307 3.364024 3.267574 12 H 3.459700 3.231786 2.371147 1.012468 2.123701 13 H 2.184923 1.087409 2.026419 3.189932 3.240537 14 H 3.411798 3.275235 3.431207 2.095854 0.967107 15 H 2.549162 3.359300 3.536289 2.714967 2.061539 16 H 2.885168 3.671087 4.238550 3.334281 2.015482 6 7 8 9 10 6 C 0.000000 7 H 4.243893 0.000000 8 H 3.772809 1.730618 0.000000 9 H 3.497866 2.390703 3.107354 0.000000 10 H 2.736517 4.075623 3.543794 4.819850 0.000000 11 H 2.570631 3.641532 2.471633 4.360418 1.682394 12 H 2.731224 2.965241 2.531827 1.832986 4.356152 13 H 3.630650 2.157046 2.809694 3.440324 2.554390 14 H 2.047938 3.818647 4.210078 2.474826 3.773440 15 H 0.972286 4.482300 3.644762 3.848803 2.998431 16 H 0.972334 5.036655 4.655025 4.267988 2.890561 11 12 13 14 15 11 H 0.000000 12 H 3.369481 0.000000 13 H 3.071563 3.916751 0.000000 14 H 3.991287 2.922676 3.305990 0.000000 15 H 2.316098 2.612712 4.145826 2.897355 0.000000 16 H 3.153217 3.669805 4.093559 2.324033 1.648673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720759 -1.455756 0.128121 2 6 0 -1.373098 -0.400375 -0.424319 3 6 0 -1.402462 0.811718 0.231873 4 6 0 0.544484 1.425547 0.200693 5 6 0 1.407002 0.407171 -0.418626 6 6 0 1.589427 -0.811946 0.196321 7 1 0 -1.908781 1.534172 -0.322227 8 1 0 -1.742229 0.668533 1.167058 9 1 0 0.320658 2.394783 -0.388644 10 1 0 -0.619951 -2.332217 -0.347690 11 1 0 -0.678056 -1.562185 1.147007 12 1 0 0.634370 1.540694 1.202568 13 1 0 -1.581722 -0.255165 -1.481602 14 1 0 1.627728 0.527351 -1.352507 15 1 0 1.543773 -0.908319 1.162741 16 1 0 2.136641 -1.465801 -0.271080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6944028 3.4452373 2.2743429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8649345338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.002673 0.000796 -0.017797 Ang= -2.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724436. 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) = -231.542142596 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034575347 -0.056697135 -0.024417187 2 6 -0.012246662 0.049541716 -0.029918879 3 6 -0.050585983 -0.002361223 -0.031978035 4 6 0.043207330 -0.023982123 -0.077953631 5 6 0.050542650 0.002291558 0.134325485 6 6 -0.017084343 -0.125072104 -0.071908523 7 1 0.000571472 -0.031857606 -0.005578386 8 1 -0.001025591 -0.015654285 0.073476488 9 1 -0.008841390 0.041397846 0.026100534 10 1 0.010707570 0.056136302 -0.037125333 11 1 -0.011836211 -0.003407418 0.043955064 12 1 -0.011588603 -0.009569319 0.054892212 13 1 0.001205187 0.025317754 0.002296912 14 1 -0.023722646 0.001234022 -0.107170302 15 1 0.017266460 0.002335378 0.101474850 16 1 -0.021144588 0.090346637 -0.050471268 ------------------------------------------------------------------- Cartesian Forces: Max 0.134325485 RMS 0.049139919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098999879 RMS 0.024021536 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04876 0.01003 0.01427 0.01715 0.01807 Eigenvalues --- 0.01818 0.01936 0.02128 0.02180 0.02439 Eigenvalues --- 0.02583 0.02743 0.02893 0.02908 0.03172 Eigenvalues --- 0.03417 0.03525 0.04019 0.04368 0.04791 Eigenvalues --- 0.05408 0.05587 0.06822 0.08267 0.09541 Eigenvalues --- 0.09652 0.10286 0.12324 0.12998 0.14421 Eigenvalues --- 0.14736 0.15343 0.23897 0.26004 0.28967 Eigenvalues --- 0.30301 0.32224 0.34485 0.35631 0.38943 Eigenvalues --- 0.42046 0.445421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R23 R14 R9 R10 1 0.39467 0.35466 0.24318 0.23594 -0.22537 R11 R24 R19 D46 R12 1 0.20902 0.18114 -0.17936 0.17863 -0.15927 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03885 -0.05408 -0.00131 -0.04876 2 R2 -0.35993 0.39467 0.00036 0.01003 3 R3 0.21932 -0.13407 0.00089 0.01427 4 R4 0.11344 -0.12507 -0.00013 0.01715 5 R5 0.02425 0.03625 0.00289 0.01807 6 R6 -0.12061 -0.00428 -0.00106 0.01818 7 R7 -0.00374 0.02333 -0.00037 0.01936 8 R8 0.19710 -0.05278 0.00061 0.02128 9 R9 -0.17821 0.23594 0.00100 0.02180 10 R10 0.11245 -0.22537 -0.00057 0.02439 11 R11 0.18945 0.20902 -0.00522 0.02583 12 R12 0.09817 -0.15927 0.00286 0.02743 13 R13 -0.10505 0.04056 0.00196 0.02893 14 R14 -0.16376 0.24318 0.00523 0.02908 15 R15 -0.12841 0.09593 -0.00490 0.03172 16 R16 -0.21981 0.15557 -0.00969 0.03417 17 R17 -0.14823 0.03568 -0.00357 0.03525 18 R18 0.08930 0.00755 0.00882 0.04019 19 R19 0.20814 -0.17936 -0.00078 0.04368 20 R20 0.00146 -0.03702 0.01100 0.04791 21 R21 -0.13179 0.11549 -0.00642 0.05408 22 R22 0.17152 0.04554 -0.00238 0.05587 23 R23 -0.20578 0.35466 0.00259 0.06822 24 R24 -0.20799 0.18114 0.01108 0.08267 25 R25 0.16840 0.04139 -0.01259 0.09541 26 R26 0.15712 0.04159 -0.00163 0.09652 27 A1 -0.02521 -0.00070 -0.02384 0.10286 28 A2 0.07642 -0.10651 0.01645 0.12324 29 A3 0.04124 -0.02401 -0.01051 0.12998 30 A4 0.00282 -0.00387 -0.00164 0.14421 31 A5 0.05052 -0.01100 -0.00124 0.14736 32 A6 -0.00166 0.00614 -0.01634 0.15343 33 A7 -0.01045 -0.01081 0.06205 0.23897 34 A8 -0.04084 0.03049 -0.09193 0.26004 35 A9 0.05701 -0.01765 0.02814 0.28967 36 A10 0.02603 -0.06541 -0.03027 0.30301 37 A11 -0.02350 -0.01393 0.06527 0.32224 38 A12 0.02554 0.01171 -0.11498 0.34485 39 A13 -0.04918 0.04990 0.10159 0.35631 40 A14 0.01940 -0.02149 -0.10576 0.38943 41 A15 -0.00137 0.02048 -0.07478 0.42046 42 A16 -0.03216 0.03153 -0.12023 0.44542 43 A17 -0.00412 0.03116 0.000001000.00000 44 A18 -0.01831 0.04955 0.000001000.00000 45 A19 -0.07424 0.08065 0.000001000.00000 46 A20 0.00281 0.00617 0.000001000.00000 47 A21 -0.00202 0.01702 0.000001000.00000 48 A22 0.03033 0.00364 0.000001000.00000 49 A23 0.05058 -0.00785 0.000001000.00000 50 A24 -0.09178 0.09601 0.000001000.00000 51 A25 -0.05450 0.05136 0.000001000.00000 52 A26 -0.00272 0.03746 0.000001000.00000 53 A27 -0.02784 0.06060 0.000001000.00000 54 A28 0.02066 -0.05631 0.000001000.00000 55 A29 0.05813 -0.04100 0.000001000.00000 56 A30 -0.11845 0.08545 0.000001000.00000 57 A31 0.10388 -0.06528 0.000001000.00000 58 A32 -0.08688 0.11195 0.000001000.00000 59 A33 0.00555 0.01586 0.000001000.00000 60 A34 0.04904 -0.07968 0.000001000.00000 61 A35 0.01127 -0.00288 0.000001000.00000 62 A36 -0.02962 0.06260 0.000001000.00000 63 A37 -0.03094 0.00398 0.000001000.00000 64 A38 0.09049 -0.09784 0.000001000.00000 65 A39 0.04923 0.03840 0.000001000.00000 66 A40 0.03675 -0.03532 0.000001000.00000 67 A41 0.10537 -0.06939 0.000001000.00000 68 A42 0.09092 -0.10423 0.000001000.00000 69 A43 -0.03373 0.05066 0.000001000.00000 70 A44 0.03559 -0.01246 0.000001000.00000 71 A45 0.08101 -0.00463 0.000001000.00000 72 A46 -0.01906 0.01175 0.000001000.00000 73 D1 -0.00358 -0.01562 0.000001000.00000 74 D2 0.02922 -0.02023 0.000001000.00000 75 D3 -0.11853 0.11640 0.000001000.00000 76 D4 -0.10819 0.06194 0.000001000.00000 77 D5 0.01708 -0.01234 0.000001000.00000 78 D6 0.02742 -0.06680 0.000001000.00000 79 D7 0.02164 -0.00981 0.000001000.00000 80 D8 0.05444 -0.01442 0.000001000.00000 81 D9 -0.04584 0.01223 0.000001000.00000 82 D10 -0.01304 0.00761 0.000001000.00000 83 D11 0.02259 0.01382 0.000001000.00000 84 D12 0.04209 0.00173 0.000001000.00000 85 D13 -0.01085 0.02683 0.000001000.00000 86 D14 -0.01435 0.01252 0.000001000.00000 87 D15 0.00515 0.00043 0.000001000.00000 88 D16 -0.04779 0.02553 0.000001000.00000 89 D17 0.07341 0.00141 0.000001000.00000 90 D18 0.09290 -0.01067 0.000001000.00000 91 D19 0.03996 0.01443 0.000001000.00000 92 D20 -0.02533 0.07014 0.000001000.00000 93 D21 0.01132 0.06256 0.000001000.00000 94 D22 -0.02216 0.05269 0.000001000.00000 95 D23 -0.03386 0.02469 0.000001000.00000 96 D24 -0.00470 0.03193 0.000001000.00000 97 D25 -0.00995 0.00937 0.000001000.00000 98 D26 0.02670 0.00178 0.000001000.00000 99 D27 -0.00678 -0.00809 0.000001000.00000 100 D28 -0.07029 0.01086 0.000001000.00000 101 D29 -0.04113 0.01811 0.000001000.00000 102 D30 0.05472 -0.09382 0.000001000.00000 103 D31 0.04938 -0.10768 0.000001000.00000 104 D32 -0.05053 -0.01156 0.000001000.00000 105 D33 0.01997 -0.06459 0.000001000.00000 106 D34 0.01462 -0.07845 0.000001000.00000 107 D35 -0.08528 0.01767 0.000001000.00000 108 D36 0.05004 -0.05983 0.000001000.00000 109 D37 0.04470 -0.07369 0.000001000.00000 110 D38 -0.05521 0.02243 0.000001000.00000 111 D39 0.00212 0.01072 0.000001000.00000 112 D40 -0.05648 0.07550 0.000001000.00000 113 D41 0.10529 -0.15115 0.000001000.00000 114 D42 0.07533 -0.10937 0.000001000.00000 115 D43 -0.05352 -0.05133 0.000001000.00000 116 D44 -0.08349 -0.00955 0.000001000.00000 117 D45 -0.09252 0.11385 0.000001000.00000 118 D46 -0.15112 0.17863 0.000001000.00000 119 D47 0.05306 -0.04673 0.000001000.00000 120 D48 -0.00554 0.01805 0.000001000.00000 121 D49 0.05294 -0.06569 0.000001000.00000 122 D50 0.10962 -0.04308 0.000001000.00000 123 D51 0.00217 -0.01956 0.000001000.00000 124 D52 -0.06786 0.11604 0.000001000.00000 125 D53 -0.02291 -0.00470 0.000001000.00000 126 D54 0.00766 0.00220 0.000001000.00000 127 D55 0.06434 0.02481 0.000001000.00000 128 D56 -0.04311 0.04833 0.000001000.00000 129 D57 -0.01432 0.04987 0.000001000.00000 130 D58 0.03062 -0.07087 0.000001000.00000 RFO step: Lambda0=3.528123719D-05 Lambda=-1.52583559D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.04358992 RMS(Int)= 0.00215218 Iteration 2 RMS(Cart)= 0.00177266 RMS(Int)= 0.00062468 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00062467 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56653 -0.02962 0.00000 -0.02289 -0.02300 2.54353 R2 4.53381 0.00471 0.00000 0.01085 0.01032 4.54413 R3 4.86780 0.04108 0.00000 0.06331 0.06383 4.93163 R4 7.60089 -0.02441 0.00000 -0.03134 -0.03212 7.56877 R5 6.53789 0.01520 0.00000 0.02227 0.02185 6.55973 R6 4.12891 -0.02862 0.00000 -0.04284 -0.04272 4.08618 R7 2.60523 -0.02036 0.00000 -0.01420 -0.01434 2.59089 R8 3.79823 0.02907 0.00000 0.05152 0.05160 3.84983 R9 6.18930 0.00272 0.00000 0.00499 0.00547 6.19476 R10 3.85817 -0.02312 0.00000 -0.04022 -0.04123 3.81694 R11 6.21962 0.04295 0.00000 0.09695 0.09671 6.31633 R12 4.99891 0.00968 0.00000 0.01862 0.01885 5.01775 R13 6.68262 -0.00930 0.00000 -0.01736 -0.01710 6.66552 R14 8.00970 0.01357 0.00000 0.01921 0.01871 8.02841 R15 2.78026 -0.01499 0.00000 -0.02387 -0.02382 2.75644 R16 4.90455 0.02006 0.00000 0.02885 0.03009 4.93464 R17 2.18493 -0.02724 0.00000 -0.04689 -0.04622 2.13871 R18 1.91329 0.03942 0.00000 0.04818 0.04824 1.96153 R19 6.02810 0.00939 0.00000 0.01226 0.01216 6.04026 R20 2.60322 -0.03406 0.00000 -0.02199 -0.02176 2.58146 R21 6.62047 -0.01403 0.00000 -0.01413 -0.01423 6.60625 R22 1.82757 0.09900 0.00000 0.10864 0.10839 1.93595 R23 5.17127 0.01942 0.00000 0.03908 0.03971 5.21098 R24 4.85779 -0.00271 0.00000 -0.00057 -0.00027 4.85752 R25 1.83735 0.09631 0.00000 0.10222 0.10213 1.93948 R26 1.83744 0.09184 0.00000 0.10396 0.10441 1.94185 A1 1.83956 -0.00705 0.00000 -0.01029 -0.01027 1.82929 A2 0.84030 0.07716 0.00000 0.10028 0.09874 0.93904 A3 0.83415 0.00210 0.00000 0.00242 0.00268 0.83683 A4 1.20406 0.00410 0.00000 0.00259 0.00260 1.20666 A5 0.41296 0.00735 0.00000 0.01355 0.01372 0.42667 A6 0.90409 -0.00178 0.00000 -0.00079 -0.00062 0.90347 A7 1.82649 -0.00463 0.00000 -0.00795 -0.00779 1.81870 A8 0.88281 0.01836 0.00000 0.02356 0.02289 0.90571 A9 1.47790 0.01314 0.00000 0.01701 0.01728 1.49517 A10 2.09420 -0.00320 0.00000 -0.00864 -0.00865 2.08555 A11 2.59688 0.00030 0.00000 -0.00435 -0.00433 2.59256 A12 1.46592 0.01400 0.00000 0.01844 0.01847 1.48438 A13 0.50313 0.00306 0.00000 0.00363 0.00391 0.50704 A14 1.47602 0.00099 0.00000 -0.00148 -0.00151 1.47451 A15 1.80982 0.01309 0.00000 0.01495 0.01516 1.82498 A16 0.37985 -0.00157 0.00000 -0.00037 -0.00002 0.37983 A17 0.88903 0.02663 0.00000 0.03819 0.03807 0.92710 A18 1.24497 0.01462 0.00000 0.01820 0.01828 1.26325 A19 0.99239 -0.00078 0.00000 0.00108 0.00107 0.99346 A20 1.62861 0.00755 0.00000 0.00736 0.00721 1.63582 A21 1.58474 -0.00114 0.00000 -0.00252 -0.00306 1.58168 A22 0.53275 0.02986 0.00000 0.04093 0.04062 0.57337 A23 0.38770 0.02239 0.00000 0.02371 0.02374 0.41145 A24 1.93625 -0.01459 0.00000 -0.01136 -0.01108 1.92518 A25 1.67472 0.00600 0.00000 0.00403 0.00419 1.67891 A26 0.66653 -0.00218 0.00000 0.00427 0.00412 0.67065 A27 2.06164 0.00182 0.00000 0.00823 0.00346 2.06509 A28 2.07051 0.02026 0.00000 0.02274 0.02216 2.09267 A29 2.02998 0.00729 0.00000 0.01452 0.01468 2.04466 A30 1.37358 -0.01198 0.00000 -0.01781 -0.01753 1.35605 A31 1.83769 0.03880 0.00000 0.05221 0.05173 1.88941 A32 2.26654 0.00566 0.00000 0.00859 0.00862 2.27516 A33 2.09704 0.00816 0.00000 0.00570 0.00522 2.10226 A34 0.66145 0.00346 0.00000 -0.00014 -0.00032 0.66114 A35 2.04235 -0.00036 0.00000 0.00598 0.00616 2.04851 A36 1.97985 0.01282 0.00000 0.01690 0.01686 1.99671 A37 2.10693 -0.00589 0.00000 -0.00863 -0.00847 2.09846 A38 1.66823 -0.00517 0.00000 -0.00785 -0.00778 1.66045 A39 0.37050 0.01802 0.00000 0.02759 0.02749 0.39799 A40 0.40992 0.02533 0.00000 0.03365 0.03355 0.44346 A41 1.87129 0.00542 0.00000 0.00705 0.00711 1.87840 A42 1.88238 0.00648 0.00000 0.00561 0.00524 1.88761 A43 2.12376 0.00578 0.00000 0.00662 0.00625 2.13001 A44 2.04323 0.00511 0.00000 0.01078 0.01076 2.05399 A45 0.64221 0.03505 0.00000 0.05154 0.05144 0.69364 A46 2.02369 -0.00406 0.00000 -0.00563 -0.00572 2.01798 D1 -1.12284 0.00087 0.00000 0.00006 0.00035 -1.12249 D2 0.27650 0.01114 0.00000 0.01125 0.01126 0.28776 D3 0.40881 -0.00848 0.00000 -0.01012 -0.01282 0.39599 D4 0.43975 -0.02366 0.00000 -0.03294 -0.03526 0.40449 D5 -0.81673 0.01503 0.00000 0.02068 0.02066 -0.79607 D6 -0.78579 -0.00016 0.00000 -0.00214 -0.00178 -0.78757 D7 -0.46762 0.00920 0.00000 0.01157 0.01187 -0.45575 D8 0.93173 0.01947 0.00000 0.02276 0.02277 0.95450 D9 -2.71872 -0.00522 0.00000 -0.00644 -0.00623 -2.72496 D10 -1.31938 0.00506 0.00000 0.00474 0.00467 -1.31471 D11 -0.04132 0.00602 0.00000 0.00829 0.00825 -0.03308 D12 -2.21831 0.00273 0.00000 0.00745 0.00727 -2.21104 D13 2.10940 0.00327 0.00000 -0.00130 -0.00151 2.10789 D14 -0.85064 -0.00847 0.00000 -0.00912 -0.00914 -0.85978 D15 -3.02763 -0.01176 0.00000 -0.00996 -0.01011 -3.03774 D16 1.30008 -0.01122 0.00000 -0.01871 -0.01890 1.28119 D17 0.38627 0.01305 0.00000 0.02137 0.02148 0.40775 D18 -1.79073 0.00976 0.00000 0.02052 0.02051 -1.77022 D19 2.53699 0.01030 0.00000 0.01177 0.01172 2.54871 D20 1.15937 0.00281 0.00000 0.00726 0.00709 1.16647 D21 0.05530 0.02012 0.00000 0.02874 0.02931 0.08462 D22 -0.23117 0.00519 0.00000 0.00854 0.00871 -0.22246 D23 0.48684 -0.00722 0.00000 -0.00649 -0.00658 0.48026 D24 0.81563 0.01008 0.00000 0.01067 0.01047 0.82610 D25 -1.94897 -0.01371 0.00000 -0.01725 -0.01702 -1.96599 D26 -3.05304 0.00359 0.00000 0.00424 0.00520 -3.04784 D27 2.94368 -0.01133 0.00000 -0.01597 -0.01541 2.92827 D28 -0.90675 -0.02486 0.00000 -0.02893 -0.02892 -0.93567 D29 -0.57797 -0.00756 0.00000 -0.01177 -0.01187 -0.58984 D30 -0.05523 0.00105 0.00000 0.00076 0.00105 -0.05418 D31 -2.16942 -0.00508 0.00000 -0.01365 -0.01367 -2.18309 D32 0.54400 0.00049 0.00000 -0.01006 -0.01008 0.53393 D33 0.28285 -0.00325 0.00000 -0.00322 -0.00283 0.28002 D34 -1.83134 -0.00937 0.00000 -0.01763 -0.01755 -1.84889 D35 0.88209 -0.00380 0.00000 -0.01405 -0.01396 0.86813 D36 0.81418 0.02610 0.00000 0.03713 0.03713 0.85132 D37 -1.30001 0.01997 0.00000 0.02272 0.02242 -1.27759 D38 1.41342 0.02554 0.00000 0.02631 0.02601 1.43943 D39 -1.15512 -0.01168 0.00000 -0.01550 -0.01552 -1.17064 D40 1.70025 -0.00548 0.00000 -0.00538 -0.00561 1.69464 D41 -0.77574 0.06887 0.00000 0.08913 0.08880 -0.68694 D42 0.79765 0.08254 0.00000 0.11092 0.11103 0.90868 D43 -3.03129 -0.01864 0.00000 -0.03008 -0.03081 -3.06210 D44 -1.45789 -0.00497 0.00000 -0.00829 -0.00859 -1.46648 D45 0.73413 -0.00948 0.00000 -0.00959 -0.00924 0.72489 D46 -2.69368 -0.00329 0.00000 0.00053 0.00066 -2.69301 D47 -1.51868 -0.01122 0.00000 -0.01289 -0.01263 -1.53131 D48 1.33669 -0.00503 0.00000 -0.00277 -0.00273 1.33397 D49 1.06674 0.00999 0.00000 0.01133 0.01110 1.07784 D50 1.38354 0.02500 0.00000 0.03514 0.03481 1.41835 D51 0.70892 -0.01326 0.00000 -0.02065 -0.02100 0.68792 D52 -0.51295 0.00729 0.00000 0.01525 0.01525 -0.49770 D53 3.09579 -0.00784 0.00000 -0.01121 -0.01120 3.08459 D54 0.33321 0.00101 0.00000 0.00494 0.00496 0.33817 D55 0.65001 0.01603 0.00000 0.02875 0.02868 0.67868 D56 -0.02461 -0.02224 0.00000 -0.02704 -0.02713 -0.05174 D57 2.92555 -0.00016 0.00000 0.00223 0.00256 2.92812 D58 0.25111 -0.01529 0.00000 -0.02423 -0.02389 0.22722 Item Value Threshold Converged? Maximum Force 0.099000 0.000450 NO RMS Force 0.024022 0.000300 NO Maximum Displacement 0.339958 0.001800 NO RMS Displacement 0.043988 0.001200 NO Predicted change in Energy=-7.494132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170441 1.118627 0.162140 2 6 0 1.424180 -0.068494 -0.419249 3 6 0 1.025052 -1.223529 0.202320 4 6 0 -0.993040 -1.155401 0.153335 5 6 0 -1.442876 0.097846 -0.442208 6 6 0 -1.228166 1.285110 0.198413 7 1 0 1.274937 -2.099423 -0.360741 8 1 0 1.316725 -1.189579 1.370999 9 1 0 -1.106194 -2.124889 -0.419520 10 1 0 1.366062 2.059315 -0.325573 11 1 0 1.110370 1.209292 1.262801 12 1 0 -1.133872 -1.271693 1.175138 13 1 0 1.584713 -0.216948 -1.487170 14 1 0 -1.688229 0.085354 -1.436778 15 1 0 -1.163565 1.348272 1.220759 16 1 0 -1.516492 2.146144 -0.282648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345978 0.000000 3 C 2.347009 1.371042 0.000000 4 C 3.138778 2.711489 2.019836 0.000000 5 C 2.869957 2.871969 2.872650 1.458647 0.000000 6 C 2.404651 3.041166 3.371985 2.452226 1.366050 7 H 3.261927 2.037245 1.070826 2.509815 3.495874 8 H 2.609704 2.115033 1.205004 2.611300 3.544091 9 H 4.005221 3.260606 2.396110 1.131757 2.248204 10 H 1.077509 2.130664 3.342458 4.016107 3.427987 11 H 1.106021 2.135534 2.655281 3.353658 3.265185 12 H 3.471262 3.245518 2.368470 1.037998 2.141712 13 H 2.162315 1.090075 2.044701 3.196366 3.218281 14 H 3.434557 3.278128 3.429535 2.133359 1.024463 15 H 2.573129 3.375393 3.527240 2.727059 2.099294 16 H 2.910882 3.683861 4.248451 3.371095 2.055821 6 7 8 9 10 6 C 0.000000 7 H 4.246556 0.000000 8 H 3.738384 1.956651 0.000000 9 H 3.467681 2.381993 3.154568 0.000000 10 H 2.757530 4.159885 3.665529 4.860909 0.000000 11 H 2.570490 3.689249 2.410160 4.342824 1.819574 12 H 2.738636 2.974294 2.459783 1.808768 4.426897 13 H 3.606890 2.215517 3.031000 3.467145 2.564857 14 H 2.079645 3.835552 4.305672 2.501749 3.802629 15 H 1.026330 4.509327 3.551773 3.841438 3.048891 16 H 1.027585 5.081634 4.678537 4.292877 2.884180 11 12 13 14 15 11 H 0.000000 12 H 3.346580 0.000000 13 H 3.133927 3.948554 0.000000 14 H 4.047606 2.995162 3.287259 0.000000 15 H 2.278566 2.620530 4.163630 2.988768 0.000000 16 H 3.188496 3.735391 4.080753 2.368198 1.738214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749891 -1.437789 0.131369 2 6 0 -1.371526 -0.387108 -0.435460 3 6 0 -1.376067 0.822800 0.209411 4 6 0 0.554407 1.416584 0.188759 5 6 0 1.393310 0.389826 -0.419238 6 6 0 1.571613 -0.814688 0.199992 7 1 0 -1.892795 1.580185 -0.343789 8 1 0 -1.651005 0.673309 1.373068 9 1 0 0.350470 2.380863 -0.367522 10 1 0 -0.623988 -2.381367 -0.373442 11 1 0 -0.673222 -1.525032 1.231275 12 1 0 0.640674 1.552788 1.214159 13 1 0 -1.562288 -0.278583 -1.503213 14 1 0 1.629923 0.500609 -1.409827 15 1 0 1.522147 -0.915035 1.220206 16 1 0 2.129009 -1.525487 -0.289912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6696997 3.4637875 2.2997885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6471741581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002522 -0.001039 0.005430 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724334. 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) = -231.580545453 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036670129 0.017010879 0.008648062 2 6 -0.004395822 0.049128363 -0.028017138 3 6 -0.026247620 -0.026810085 0.078129194 4 6 0.041864644 -0.027381784 -0.045754630 5 6 0.028030826 0.000243250 0.063898900 6 6 -0.028856970 -0.060484705 -0.037636647 7 1 -0.002010156 -0.013102907 0.012489232 8 1 -0.024211726 -0.016339428 -0.058842789 9 1 -0.009642555 0.033003110 0.016106899 10 1 -0.001992130 -0.003371355 -0.001936182 11 1 -0.003724400 -0.006577524 -0.021710347 12 1 -0.007405967 -0.003468325 0.030221401 13 1 0.001676838 0.019303869 0.006510389 14 1 -0.007854858 0.002299007 -0.041897423 15 1 0.011963607 -0.000715576 0.038735755 16 1 -0.003863840 0.037263213 -0.018944677 ------------------------------------------------------------------- Cartesian Forces: Max 0.078129194 RMS 0.029252657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064397140 RMS 0.015125669 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23472 0.01069 0.01506 0.01695 0.01809 Eigenvalues --- 0.01847 0.01939 0.02134 0.02170 0.02373 Eigenvalues --- 0.02569 0.02808 0.02884 0.02927 0.03170 Eigenvalues --- 0.03452 0.03536 0.04065 0.04452 0.04862 Eigenvalues --- 0.05357 0.05584 0.06889 0.08293 0.09508 Eigenvalues --- 0.09543 0.10171 0.12253 0.12970 0.14522 Eigenvalues --- 0.14665 0.15227 0.24209 0.26447 0.28980 Eigenvalues --- 0.31271 0.31690 0.34984 0.37768 0.40922 Eigenvalues --- 0.43621 1.202421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R23 R10 R14 R9 1 0.40595 0.33604 -0.28301 0.23195 0.22546 R24 R11 R19 D46 R4 1 0.18102 0.17618 -0.16953 0.15372 -0.15237 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03594 -0.05289 0.06151 -0.23472 2 R2 -0.35746 0.40595 0.00114 0.01069 3 R3 0.22279 -0.06427 -0.00568 0.01506 4 R4 0.10872 -0.15237 -0.00035 0.01695 5 R5 0.02189 0.06075 0.00206 0.01809 6 R6 -0.12135 -0.03609 0.00219 0.01847 7 R7 -0.00696 0.07813 -0.00116 0.01939 8 R8 0.19748 0.03459 -0.00323 0.02134 9 R9 -0.17897 0.22546 -0.00245 0.02170 10 R10 0.11305 -0.28301 -0.00148 0.02373 11 R11 0.18575 0.17618 0.00125 0.02569 12 R12 0.10120 -0.11887 -0.00941 0.02808 13 R13 -0.10664 0.01276 0.00174 0.02884 14 R14 -0.16716 0.23195 -0.00337 0.02927 15 R15 -0.12989 0.05567 0.00460 0.03170 16 R16 -0.22069 0.12572 -0.00235 0.03452 17 R17 -0.14317 -0.04443 0.00192 0.03536 18 R18 0.08979 0.05758 0.00007 0.04065 19 R19 0.20642 -0.16953 0.00872 0.04452 20 R20 0.00174 -0.05596 0.00486 0.04862 21 R21 -0.13239 0.10499 -0.00701 0.05357 22 R22 0.17459 0.11412 -0.00305 0.05584 23 R23 -0.20001 0.33604 0.01277 0.06889 24 R24 -0.20516 0.18102 0.01844 0.08293 25 R25 0.17063 0.10811 -0.00935 0.09508 26 R26 0.16305 0.11585 -0.00174 0.09543 27 A1 -0.02544 -0.02530 0.01393 0.10171 28 A2 0.07365 -0.09726 0.00617 0.12253 29 A3 0.04083 -0.02261 -0.00981 0.12970 30 A4 0.00347 -0.00559 -0.00744 0.14522 31 A5 0.04984 0.00038 -0.00181 0.14665 32 A6 -0.00200 -0.00635 -0.01377 0.15227 33 A7 -0.00973 -0.02973 0.00241 0.24209 34 A8 -0.04407 0.02672 -0.04409 0.26447 35 A9 0.05774 -0.00696 0.02474 0.28980 36 A10 0.02501 -0.07252 0.04159 0.31271 37 A11 -0.02377 -0.01178 -0.03132 0.31690 38 A12 0.02687 0.03184 0.04243 0.34984 39 A13 -0.04869 0.06020 -0.04527 0.37768 40 A14 0.02014 -0.03024 -0.01451 0.40922 41 A15 -0.00071 0.02440 -0.03641 0.43621 42 A16 -0.03077 0.03893 -0.11737 1.20242 43 A17 -0.00318 0.05681 0.000001000.00000 44 A18 -0.01563 0.06103 0.000001000.00000 45 A19 -0.07514 0.07707 0.000001000.00000 46 A20 0.00274 0.00674 0.000001000.00000 47 A21 -0.00328 0.01663 0.000001000.00000 48 A22 0.03011 0.02287 0.000001000.00000 49 A23 0.05225 0.00828 0.000001000.00000 50 A24 -0.09279 0.10520 0.000001000.00000 51 A25 -0.05410 0.03960 0.000001000.00000 52 A26 -0.00450 0.05501 0.000001000.00000 53 A27 -0.03197 0.08587 0.000001000.00000 54 A28 0.01688 -0.07684 0.000001000.00000 55 A29 0.05773 -0.04559 0.000001000.00000 56 A30 -0.11714 0.07277 0.000001000.00000 57 A31 0.10176 -0.04613 0.000001000.00000 58 A32 -0.08772 0.10693 0.000001000.00000 59 A33 0.00397 0.01780 0.000001000.00000 60 A34 0.04931 -0.08388 0.000001000.00000 61 A35 0.01227 0.00662 0.000001000.00000 62 A36 -0.03054 0.07700 0.000001000.00000 63 A37 -0.02962 -0.01131 0.000001000.00000 64 A38 0.09089 -0.08968 0.000001000.00000 65 A39 0.05058 0.02111 0.000001000.00000 66 A40 0.03947 -0.00959 0.000001000.00000 67 A41 0.10606 -0.07088 0.000001000.00000 68 A42 0.09176 -0.09146 0.000001000.00000 69 A43 -0.03597 0.05651 0.000001000.00000 70 A44 0.03710 0.00840 0.000001000.00000 71 A45 0.08333 0.00913 0.000001000.00000 72 A46 -0.01658 -0.00268 0.000001000.00000 73 D1 -0.00378 -0.00682 0.000001000.00000 74 D2 0.03092 -0.01028 0.000001000.00000 75 D3 -0.11732 0.10976 0.000001000.00000 76 D4 -0.10590 0.04069 0.000001000.00000 77 D5 0.01253 -0.00380 0.000001000.00000 78 D6 0.02394 -0.07287 0.000001000.00000 79 D7 0.02080 0.00325 0.000001000.00000 80 D8 0.05550 -0.00021 0.000001000.00000 81 D9 -0.04568 0.00972 0.000001000.00000 82 D10 -0.01098 0.00625 0.000001000.00000 83 D11 0.02201 0.01763 0.000001000.00000 84 D12 0.03876 0.00915 0.000001000.00000 85 D13 -0.00672 0.00707 0.000001000.00000 86 D14 -0.01507 0.00062 0.000001000.00000 87 D15 0.00168 -0.00785 0.000001000.00000 88 D16 -0.04380 -0.00994 0.000001000.00000 89 D17 0.07194 0.01472 0.000001000.00000 90 D18 0.08869 0.00625 0.000001000.00000 91 D19 0.04321 0.00417 0.000001000.00000 92 D20 -0.02396 0.08328 0.000001000.00000 93 D21 0.01539 0.07133 0.000001000.00000 94 D22 -0.01895 0.05838 0.000001000.00000 95 D23 -0.03334 0.02459 0.000001000.00000 96 D24 -0.00532 0.04046 0.000001000.00000 97 D25 -0.01053 0.00824 0.000001000.00000 98 D26 0.02881 -0.00372 0.000001000.00000 99 D27 -0.00553 -0.01666 0.000001000.00000 100 D28 -0.07179 -0.00820 0.000001000.00000 101 D29 -0.04377 0.00767 0.000001000.00000 102 D30 0.05379 -0.09818 0.000001000.00000 103 D31 0.04941 -0.10460 0.000001000.00000 104 D32 -0.04931 -0.03504 0.000001000.00000 105 D33 0.01982 -0.06196 0.000001000.00000 106 D34 0.01544 -0.06838 0.000001000.00000 107 D35 -0.08328 0.00118 0.000001000.00000 108 D36 0.04953 -0.03779 0.000001000.00000 109 D37 0.04515 -0.04421 0.000001000.00000 110 D38 -0.05357 0.02535 0.000001000.00000 111 D39 0.00265 0.00935 0.000001000.00000 112 D40 -0.05531 0.05958 0.000001000.00000 113 D41 0.10974 -0.14552 0.000001000.00000 114 D42 0.07956 -0.08229 0.000001000.00000 115 D43 -0.05165 -0.07640 0.000001000.00000 116 D44 -0.08182 -0.01316 0.000001000.00000 117 D45 -0.09462 0.10348 0.000001000.00000 118 D46 -0.15258 0.15372 0.000001000.00000 119 D47 0.05347 -0.04654 0.000001000.00000 120 D48 -0.00449 0.00370 0.000001000.00000 121 D49 0.05412 -0.05879 0.000001000.00000 122 D50 0.11281 -0.05106 0.000001000.00000 123 D51 0.00004 -0.04096 0.000001000.00000 124 D52 -0.06589 0.11250 0.000001000.00000 125 D53 -0.02293 -0.04612 0.000001000.00000 126 D54 0.00824 0.00916 0.000001000.00000 127 D55 0.06693 0.01689 0.000001000.00000 128 D56 -0.04584 0.02699 0.000001000.00000 129 D57 -0.01308 0.05782 0.000001000.00000 130 D58 0.02988 -0.10080 0.000001000.00000 RFO step: Lambda0=1.514001265D-02 Lambda=-5.08331744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.02796708 RMS(Int)= 0.00046551 Iteration 2 RMS(Cart)= 0.00034365 RMS(Int)= 0.00022996 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54353 -0.00221 0.00000 0.00932 0.00953 2.55306 R2 4.54413 0.00741 0.00000 -0.07251 -0.07192 4.47221 R3 4.93163 -0.00154 0.00000 0.09490 0.09506 5.02668 R4 7.56877 -0.00227 0.00000 0.03597 0.03534 7.60411 R5 6.55973 0.01142 0.00000 0.01052 0.01021 6.56995 R6 4.08618 -0.00858 0.00000 -0.05274 -0.05295 4.03324 R7 2.59089 0.04358 0.00000 0.02074 0.02077 2.61167 R8 3.84983 0.02635 0.00000 0.08990 0.08995 3.93979 R9 6.19476 0.00841 0.00000 -0.05216 -0.05245 6.14232 R10 3.81694 -0.01976 0.00000 0.02111 0.02122 3.83815 R11 6.31633 0.00182 0.00000 -0.04665 -0.04648 6.26985 R12 5.01775 -0.01145 0.00000 0.01128 0.01140 5.02916 R13 6.66552 -0.01077 0.00000 -0.04261 -0.04240 6.62312 R14 8.02841 0.00688 0.00000 -0.06331 -0.06387 7.96454 R15 2.75644 -0.01599 0.00000 -0.04329 -0.04298 2.71347 R16 4.93464 -0.04431 0.00000 -0.13654 -0.13678 4.79786 R17 2.13871 -0.03372 0.00000 -0.05422 -0.05371 2.08500 R18 1.96153 0.02274 0.00000 0.03140 0.03155 1.99308 R19 6.04026 0.00373 0.00000 0.05251 0.05281 6.09307 R20 2.58146 -0.02030 0.00000 -0.00881 -0.00830 2.57316 R21 6.60625 -0.00488 0.00000 -0.03311 -0.03298 6.57327 R22 1.93595 0.03568 0.00000 0.03934 0.03940 1.97535 R23 5.21098 -0.00145 0.00000 -0.07477 -0.07486 5.13611 R24 4.85752 -0.00568 0.00000 -0.05757 -0.05747 4.80005 R25 1.93948 0.03981 0.00000 0.03820 0.03809 1.97758 R26 1.94185 0.03455 0.00000 0.04161 0.04209 1.98394 A1 1.82929 -0.01007 0.00000 -0.01629 -0.01662 1.81267 A2 0.93904 -0.05957 0.00000 -0.01749 -0.01678 0.92226 A3 0.83683 0.00568 0.00000 0.01034 0.01012 0.84695 A4 1.20666 0.00276 0.00000 -0.00033 -0.00048 1.20618 A5 0.42667 0.00037 0.00000 0.01604 0.01606 0.44273 A6 0.90347 -0.00782 0.00000 -0.00772 -0.00785 0.89563 A7 1.81870 -0.00801 0.00000 -0.01058 -0.01064 1.80806 A8 0.90571 -0.01736 0.00000 -0.03335 -0.03284 0.87287 A9 1.49517 0.00402 0.00000 0.01607 0.01601 1.51118 A10 2.08555 -0.00952 0.00000 0.00579 0.00591 2.09146 A11 2.59256 -0.00252 0.00000 -0.00877 -0.00864 2.58392 A12 1.48438 0.00733 0.00000 0.01158 0.01171 1.49610 A13 0.50704 0.00699 0.00000 -0.01452 -0.01452 0.49253 A14 1.47451 -0.00276 0.00000 0.00126 0.00119 1.47570 A15 1.82498 -0.00384 0.00000 -0.00116 -0.00123 1.82374 A16 0.37983 0.00332 0.00000 -0.00392 -0.00381 0.37602 A17 0.92710 -0.00648 0.00000 -0.00510 -0.00523 0.92187 A18 1.26325 0.00453 0.00000 -0.00499 -0.00504 1.25821 A19 0.99346 -0.00102 0.00000 -0.02182 -0.02201 0.97145 A20 1.63582 -0.00231 0.00000 0.00257 0.00248 1.63830 A21 1.58168 0.00532 0.00000 0.00119 0.00110 1.58278 A22 0.57337 -0.00965 0.00000 -0.00227 -0.00251 0.57085 A23 0.41145 0.00789 0.00000 0.01354 0.01366 0.42510 A24 1.92518 0.00936 0.00000 -0.01814 -0.01822 1.90695 A25 1.67891 -0.00738 0.00000 -0.01963 -0.01960 1.65932 A26 0.67065 0.01105 0.00000 0.00504 0.00501 0.67566 A27 2.06509 0.01136 0.00000 0.00821 0.00791 2.07301 A28 2.09267 -0.02639 0.00000 -0.01743 -0.01724 2.07543 A29 2.04466 -0.01219 0.00000 0.00074 0.00029 2.04495 A30 1.35605 0.00032 0.00000 -0.03077 -0.03071 1.32534 A31 1.88941 -0.01476 0.00000 0.01727 0.01735 1.90676 A32 2.27516 -0.00141 0.00000 -0.02905 -0.02944 2.24571 A33 2.10226 0.00535 0.00000 0.00581 0.00592 2.10818 A34 0.66114 -0.00278 0.00000 0.00581 0.00584 0.66697 A35 2.04851 -0.00092 0.00000 0.00325 0.00322 2.05173 A36 1.99671 0.00254 0.00000 -0.00351 -0.00362 1.99308 A37 2.09846 -0.00695 0.00000 -0.01494 -0.01520 2.08326 A38 1.66045 0.00807 0.00000 0.02819 0.02864 1.68909 A39 0.39799 -0.00539 0.00000 -0.01042 -0.01064 0.38734 A40 0.44346 -0.00788 0.00000 0.00503 0.00498 0.44844 A41 1.87840 0.00448 0.00000 0.01995 0.02023 1.89862 A42 1.88761 0.00199 0.00000 0.02171 0.02188 1.90949 A43 2.13001 0.00603 0.00000 -0.00428 -0.00459 2.12541 A44 2.05399 0.00376 0.00000 0.02028 0.02031 2.07430 A45 0.69364 -0.00938 0.00000 0.00118 0.00101 0.69466 A46 2.01798 -0.00505 0.00000 -0.00710 -0.00716 2.01082 D1 -1.12249 -0.00046 0.00000 0.00037 0.00045 -1.12204 D2 0.28776 0.00234 0.00000 0.00759 0.00773 0.29549 D3 0.39599 0.00539 0.00000 -0.04497 -0.04479 0.35120 D4 0.40449 0.00383 0.00000 -0.04160 -0.04147 0.36302 D5 -0.79607 -0.00814 0.00000 -0.00529 -0.00515 -0.80122 D6 -0.78757 -0.00970 0.00000 -0.00192 -0.00183 -0.78939 D7 -0.45575 0.00065 0.00000 0.00473 0.00467 -0.45108 D8 0.95450 0.00346 0.00000 0.01195 0.01194 0.96644 D9 -2.72496 -0.00320 0.00000 -0.01282 -0.01265 -2.73761 D10 -1.31471 -0.00040 0.00000 -0.00560 -0.00537 -1.32008 D11 -0.03308 0.00611 0.00000 0.00768 0.00754 -0.02553 D12 -2.21104 0.00720 0.00000 0.01151 0.01173 -2.19931 D13 2.10789 0.00145 0.00000 -0.01011 -0.01022 2.09767 D14 -0.85978 -0.00327 0.00000 -0.00481 -0.00498 -0.86475 D15 -3.03774 -0.00217 0.00000 -0.00098 -0.00079 -3.03853 D16 1.28119 -0.00792 0.00000 -0.02260 -0.02274 1.25845 D17 0.40775 0.00550 0.00000 0.02286 0.02267 0.43042 D18 -1.77022 0.00659 0.00000 0.02669 0.02686 -1.74336 D19 2.54871 0.00084 0.00000 0.00507 0.00491 2.55362 D20 1.16647 0.01233 0.00000 0.00193 0.00192 1.16839 D21 0.08462 0.00280 0.00000 -0.00324 -0.00340 0.08121 D22 -0.22246 0.00484 0.00000 0.00148 0.00157 -0.22089 D23 0.48026 -0.00033 0.00000 -0.00407 -0.00410 0.47616 D24 0.82610 0.00572 0.00000 0.00211 0.00204 0.82814 D25 -1.96599 0.01058 0.00000 0.00592 0.00602 -1.95997 D26 -3.04784 0.00104 0.00000 0.00075 0.00070 -3.04715 D27 2.92827 0.00309 0.00000 0.00547 0.00567 2.93394 D28 -0.93567 -0.00902 0.00000 -0.01721 -0.01738 -0.95305 D29 -0.58984 -0.00296 0.00000 -0.01103 -0.01124 -0.60107 D30 -0.05418 -0.01539 0.00000 0.00582 0.00589 -0.04830 D31 -2.18309 -0.00131 0.00000 0.02139 0.02116 -2.16193 D32 0.53393 -0.01262 0.00000 -0.02298 -0.02272 0.51120 D33 0.28002 -0.01079 0.00000 0.00343 0.00360 0.28362 D34 -1.84889 0.00328 0.00000 0.01900 0.01887 -1.83002 D35 0.86813 -0.00803 0.00000 -0.02537 -0.02501 0.84312 D36 0.85132 -0.01975 0.00000 0.00107 0.00098 0.85230 D37 -1.27759 -0.00568 0.00000 0.01663 0.01625 -1.26134 D38 1.43943 -0.01699 0.00000 -0.02773 -0.02763 1.41180 D39 -1.17064 0.01331 0.00000 0.00939 0.00943 -1.16121 D40 1.69464 0.00218 0.00000 -0.01641 -0.01629 1.67835 D41 -0.68694 -0.06041 0.00000 0.00110 0.00085 -0.68609 D42 0.90868 -0.06440 0.00000 -0.00910 -0.00956 0.89912 D43 -3.06210 -0.01344 0.00000 -0.01734 -0.01753 -3.07963 D44 -1.46648 -0.01742 0.00000 -0.02754 -0.02795 -1.49443 D45 0.72489 0.00340 0.00000 -0.02693 -0.02673 0.69816 D46 -2.69301 -0.00773 0.00000 -0.05273 -0.05245 -2.74547 D47 -1.53131 0.00652 0.00000 0.02076 0.02085 -1.51047 D48 1.33397 -0.00461 0.00000 -0.00504 -0.00487 1.32909 D49 1.07784 -0.00377 0.00000 0.01084 0.01079 1.08863 D50 1.41835 -0.00753 0.00000 0.00524 0.00512 1.42347 D51 0.68792 0.00156 0.00000 -0.00113 -0.00135 0.68658 D52 -0.49770 -0.00320 0.00000 -0.01184 -0.01154 -0.50924 D53 3.08459 -0.01411 0.00000 -0.03321 -0.03279 3.05180 D54 0.33817 -0.00165 0.00000 0.00524 0.00526 0.34343 D55 0.67868 -0.00541 0.00000 -0.00035 -0.00041 0.67827 D56 -0.05174 0.00368 0.00000 -0.00672 -0.00688 -0.05862 D57 2.92812 0.00723 0.00000 0.01170 0.01165 2.93976 D58 0.22722 -0.00368 0.00000 -0.00966 -0.00960 0.21761 Item Value Threshold Converged? Maximum Force 0.064397 0.000450 NO RMS Force 0.015126 0.000300 NO Maximum Displacement 0.141227 0.001800 NO RMS Displacement 0.027954 0.001200 NO Predicted change in Energy=-1.760279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159025 1.148112 0.157540 2 6 0 1.419240 -0.042730 -0.425078 3 6 0 1.033343 -1.213094 0.200506 4 6 0 -0.996760 -1.165704 0.159793 5 6 0 -1.429946 0.068742 -0.432081 6 6 0 -1.204773 1.257787 0.192078 7 1 0 1.271496 -2.120815 -0.345581 8 1 0 1.250379 -1.233072 1.339595 9 1 0 -1.142183 -2.105489 -0.399676 10 1 0 1.343898 2.048275 -0.324124 11 1 0 1.101065 1.228552 1.257095 12 1 0 -1.113320 -1.266493 1.203167 13 1 0 1.577327 -0.142214 -1.490279 14 1 0 -1.663245 0.060829 -1.450994 15 1 0 -1.144995 1.330467 1.234327 16 1 0 -1.460505 2.146852 -0.304269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351022 0.000000 3 C 2.364938 1.382036 0.000000 4 C 3.162461 2.727673 2.031064 0.000000 5 C 2.866263 2.851374 2.847992 1.435904 0.000000 6 C 2.366593 2.992937 3.333839 2.432616 1.361656 7 H 3.309330 2.084846 1.085765 2.512494 3.478423 8 H 2.660006 2.135298 1.159753 2.538918 3.466655 9 H 4.023924 3.288846 2.426829 1.103336 2.193431 10 H 1.037532 2.094796 3.317862 4.005311 3.409460 11 H 1.104016 2.132393 2.661316 3.367106 3.256454 12 H 3.476666 3.250021 2.369882 1.054691 2.134746 13 H 2.134297 1.081454 2.073996 3.224313 3.194993 14 H 3.425605 3.250375 3.409093 2.131482 1.045311 15 H 2.549751 3.348820 3.504803 2.721665 2.109517 16 H 2.841248 3.619640 4.214654 3.376898 2.082261 6 7 8 9 10 6 C 0.000000 7 H 4.223261 0.000000 8 H 3.680889 1.904823 0.000000 9 H 3.415511 2.414333 3.083914 0.000000 10 H 2.717915 4.169774 3.680209 4.841494 0.000000 11 H 2.540079 3.716971 2.467527 4.346594 1.797545 12 H 2.720782 2.969147 2.367869 1.809379 4.399799 13 H 3.539832 2.306237 3.050419 3.526982 2.492519 14 H 2.083889 3.820237 4.236834 2.463678 3.776597 15 H 1.046488 4.499654 3.510075 3.804703 3.023013 16 H 1.049855 5.067398 4.634120 4.265306 2.806206 11 12 13 14 15 11 H 0.000000 12 H 3.336414 0.000000 13 H 3.107071 3.969665 0.000000 14 H 4.042120 3.018074 3.247164 0.000000 15 H 2.248486 2.597340 4.123506 3.015213 0.000000 16 H 3.137320 3.747509 3.984328 2.389053 1.770115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798039 -1.421978 0.142670 2 6 0 -1.375859 -0.345352 -0.433753 3 6 0 -1.335357 0.880308 0.203537 4 6 0 0.627814 1.400551 0.180510 5 6 0 1.391586 0.341146 -0.416258 6 6 0 1.502468 -0.869320 0.197407 7 1 0 -1.813360 1.690831 -0.338174 8 1 0 -1.556817 0.828455 1.340768 9 1 0 0.509350 2.348817 -0.370950 10 1 0 -0.721688 -2.333494 -0.347004 11 1 0 -0.727163 -1.493317 1.242096 12 1 0 0.704853 1.520106 1.225567 13 1 0 -1.548426 -0.283928 -1.499581 14 1 0 1.620109 0.423195 -1.432978 15 1 0 1.458483 -0.965463 1.238541 16 1 0 1.998980 -1.647333 -0.302959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6345230 3.5334956 2.3208434 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2367051527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.003839 -0.000777 0.021837 Ang= 2.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724363. 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) = -231.597648383 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026610524 -0.017724698 0.024681207 2 6 -0.005621500 0.038687554 -0.013099740 3 6 -0.026392356 -0.033088725 0.051801100 4 6 0.036555391 -0.020370321 -0.022876278 5 6 0.017610887 0.006275876 0.037036619 6 6 -0.027368862 -0.033907338 -0.023726508 7 1 -0.002832447 0.000552135 0.012235708 8 1 -0.014121586 -0.006760301 -0.045704200 9 1 -0.006855928 0.017728718 0.010280492 10 1 0.003379648 0.025776556 -0.015772362 11 1 -0.002621033 -0.004737837 -0.020642502 12 1 -0.005360873 -0.002530171 0.015727156 13 1 0.001771309 0.011385015 0.002648885 14 1 -0.003398803 0.001478103 -0.023477874 15 1 0.008510197 -0.001383679 0.020453741 16 1 0.000135431 0.018619113 -0.009565445 ------------------------------------------------------------------- Cartesian Forces: Max 0.051801100 RMS 0.020676498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051632274 RMS 0.010753853 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16331 -0.01219 0.01084 0.01641 0.01678 Eigenvalues --- 0.01824 0.01922 0.02002 0.02182 0.02250 Eigenvalues --- 0.02351 0.02688 0.02904 0.03103 0.03203 Eigenvalues --- 0.03458 0.03560 0.04021 0.04595 0.05107 Eigenvalues --- 0.05571 0.05987 0.07457 0.09214 0.09371 Eigenvalues --- 0.09547 0.12203 0.12591 0.13980 0.14525 Eigenvalues --- 0.14799 0.16245 0.23901 0.26743 0.29586 Eigenvalues --- 0.29981 0.33050 0.34818 0.38545 0.40889 Eigenvalues --- 0.43803 1.271941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R23 R11 R10 R12 1 0.36107 0.33065 0.31450 -0.31068 -0.16470 R9 R26 R14 R22 D58 1 0.16330 0.13988 0.13952 0.13925 -0.13378 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7025 Tangent TS vect // Eig F Eigenval 1 R1 0.02618 -0.00470 -0.03033 -0.01219 2 R2 -0.35486 0.21039 0.06834 -0.16331 3 R3 0.22049 -0.19957 -0.00289 0.01084 4 R4 0.10663 -0.07909 0.00257 0.01641 5 R5 0.02186 0.11236 0.00006 0.01678 6 R6 -0.12460 0.07250 -0.00064 0.01824 7 R7 0.00008 0.01107 -0.00051 0.01922 8 R8 0.18303 -0.08382 0.00324 0.02002 9 R9 -0.18132 0.19099 0.00158 0.02182 10 R10 0.11552 -0.03616 0.00235 0.02250 11 R11 0.18196 -0.31209 0.00346 0.02351 12 R12 0.10930 0.04632 0.00214 0.02688 13 R13 -0.10285 0.14506 -0.00016 0.02904 14 R14 -0.17091 0.31633 -0.00051 0.03103 15 R15 -0.13467 0.07667 0.00758 0.03203 16 R16 -0.22058 0.44042 -0.00038 0.03458 17 R17 -0.13802 0.06641 -0.00548 0.03560 18 R18 0.09088 -0.01863 -0.00350 0.04021 19 R19 0.20793 -0.04975 0.00371 0.04595 20 R20 0.00157 -0.00989 -0.00524 0.05107 21 R21 -0.12311 0.11531 0.00063 0.05571 22 R22 0.17752 0.00850 -0.00929 0.05987 23 R23 -0.20014 -0.01450 -0.00829 0.07457 24 R24 -0.20345 0.16732 0.00397 0.09214 25 R25 0.16832 0.01089 0.00443 0.09371 26 R26 0.16658 0.00971 0.00266 0.09547 27 A1 -0.02669 0.02783 0.00953 0.12203 28 A2 0.07307 -0.02107 -0.00565 0.12591 29 A3 0.04192 -0.02611 -0.01243 0.13980 30 A4 0.00538 -0.01441 -0.00216 0.14525 31 A5 0.04648 0.00102 0.00564 0.14799 32 A6 0.00029 -0.00553 0.00847 0.16245 33 A7 -0.01283 0.02777 -0.01634 0.23901 34 A8 -0.04365 0.09418 0.03322 0.26743 35 A9 0.05703 -0.02482 -0.00200 0.29586 36 A10 0.02248 -0.00799 0.01495 0.29981 37 A11 -0.00628 0.05062 0.00342 0.33050 38 A12 0.02976 -0.03158 0.01182 0.34818 39 A13 -0.02860 0.05903 -0.01921 0.38545 40 A14 0.01549 0.00508 -0.00669 0.40889 41 A15 0.00094 -0.00654 0.00765 0.43803 42 A16 -0.03107 0.06601 -0.08029 1.27194 43 A17 0.01185 0.07582 0.000001000.00000 44 A18 -0.01996 0.04126 0.000001000.00000 45 A19 -0.07754 0.07564 0.000001000.00000 46 A20 0.00508 -0.01108 0.000001000.00000 47 A21 -0.00955 -0.01360 0.000001000.00000 48 A22 0.04412 0.00307 0.000001000.00000 49 A23 0.05309 -0.02304 0.000001000.00000 50 A24 -0.09677 0.04766 0.000001000.00000 51 A25 -0.05574 0.03341 0.000001000.00000 52 A26 -0.00612 0.01834 0.000001000.00000 53 A27 -0.03386 -0.04132 0.000001000.00000 54 A28 0.01812 0.00784 0.000001000.00000 55 A29 0.05534 -0.00210 0.000001000.00000 56 A30 -0.11753 0.05352 0.000001000.00000 57 A31 0.09900 -0.02912 0.000001000.00000 58 A32 -0.09068 0.08352 0.000001000.00000 59 A33 0.01665 -0.00494 0.000001000.00000 60 A34 0.06349 -0.01945 0.000001000.00000 61 A35 0.00902 -0.00746 0.000001000.00000 62 A36 -0.02584 0.03485 0.000001000.00000 63 A37 -0.03965 0.03420 0.000001000.00000 64 A38 0.09352 -0.06988 0.000001000.00000 65 A39 0.05080 -0.08980 0.000001000.00000 66 A40 0.05505 0.06042 0.000001000.00000 67 A41 0.11236 -0.07753 0.000001000.00000 68 A42 0.09141 -0.03480 0.000001000.00000 69 A43 -0.03867 0.01580 0.000001000.00000 70 A44 0.04121 -0.06156 0.000001000.00000 71 A45 0.09880 -0.04544 0.000001000.00000 72 A46 -0.01576 -0.01137 0.000001000.00000 73 D1 -0.00772 0.03626 0.000001000.00000 74 D2 0.02424 0.02480 0.000001000.00000 75 D3 -0.11179 0.13910 0.000001000.00000 76 D4 -0.09886 0.17655 0.000001000.00000 77 D5 0.01385 -0.01782 0.000001000.00000 78 D6 0.02678 0.01962 0.000001000.00000 79 D7 0.02208 -0.00977 0.000001000.00000 80 D8 0.05404 -0.02123 0.000001000.00000 81 D9 -0.04084 0.02960 0.000001000.00000 82 D10 -0.00888 0.01815 0.000001000.00000 83 D11 0.03646 -0.06941 0.000001000.00000 84 D12 0.04119 -0.17271 0.000001000.00000 85 D13 -0.01262 -0.06243 0.000001000.00000 86 D14 -0.00738 -0.00362 0.000001000.00000 87 D15 -0.00265 -0.10693 0.000001000.00000 88 D16 -0.05647 0.00335 0.000001000.00000 89 D17 0.08229 -0.06520 0.000001000.00000 90 D18 0.08702 -0.16851 0.000001000.00000 91 D19 0.03321 -0.05822 0.000001000.00000 92 D20 -0.02362 0.01068 0.000001000.00000 93 D21 0.01348 -0.08088 0.000001000.00000 94 D22 -0.01503 -0.00723 0.000001000.00000 95 D23 -0.03233 -0.00548 0.000001000.00000 96 D24 -0.00106 -0.01621 0.000001000.00000 97 D25 -0.00831 0.05005 0.000001000.00000 98 D26 0.02880 -0.04151 0.000001000.00000 99 D27 0.00029 0.03215 0.000001000.00000 100 D28 -0.07223 0.02692 0.000001000.00000 101 D29 -0.04095 0.01618 0.000001000.00000 102 D30 0.05213 -0.06038 0.000001000.00000 103 D31 0.04714 -0.08846 0.000001000.00000 104 D32 -0.04643 0.01530 0.000001000.00000 105 D33 0.01841 0.01357 0.000001000.00000 106 D34 0.01342 -0.01452 0.000001000.00000 107 D35 -0.08015 0.08925 0.000001000.00000 108 D36 0.06134 0.01613 0.000001000.00000 109 D37 0.05634 -0.01196 0.000001000.00000 110 D38 -0.03723 0.09181 0.000001000.00000 111 D39 0.00859 -0.01604 0.000001000.00000 112 D40 -0.04975 0.07000 0.000001000.00000 113 D41 0.11017 -0.06709 0.000001000.00000 114 D42 0.08148 -0.01227 0.000001000.00000 115 D43 -0.04679 0.03261 0.000001000.00000 116 D44 -0.07547 0.08743 0.000001000.00000 117 D45 -0.09361 0.05466 0.000001000.00000 118 D46 -0.15194 0.14070 0.000001000.00000 119 D47 0.05797 -0.06350 0.000001000.00000 120 D48 -0.00037 0.02254 0.000001000.00000 121 D49 0.04724 0.01689 0.000001000.00000 122 D50 0.10499 -0.09363 0.000001000.00000 123 D51 -0.02797 -0.02947 0.000001000.00000 124 D52 -0.06084 0.01226 0.000001000.00000 125 D53 -0.02141 0.17259 0.000001000.00000 126 D54 -0.01683 0.02596 0.000001000.00000 127 D55 0.04092 -0.08456 0.000001000.00000 128 D56 -0.09204 -0.02040 0.000001000.00000 129 D57 -0.00998 -0.06806 0.000001000.00000 130 D58 0.02945 0.09226 0.000001000.00000 RFO step: Lambda0=2.483930399D-02 Lambda=-1.89577062D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03157871 RMS(Int)= 0.00064792 Iteration 2 RMS(Cart)= 0.00053963 RMS(Int)= 0.00025103 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00025103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55306 -0.01032 0.00000 -0.02245 -0.02239 2.53067 R2 4.47221 0.00651 0.00000 0.12610 0.12611 4.59832 R3 5.02668 -0.00710 0.00000 -0.04293 -0.04277 4.98391 R4 7.60411 -0.00224 0.00000 -0.04624 -0.04633 7.55778 R5 6.56995 0.00331 0.00000 0.04214 0.04212 6.61207 R6 4.03324 -0.00399 0.00000 -0.00494 -0.00490 4.02833 R7 2.61167 0.02610 0.00000 0.02566 0.02585 2.63752 R8 3.93979 0.01123 0.00000 0.00746 0.00723 3.94702 R9 6.14232 0.00521 0.00000 0.08213 0.08250 6.22482 R10 3.83815 -0.01715 0.00000 -0.07859 -0.07825 3.75990 R11 6.26985 0.02688 0.00000 -0.00012 -0.00035 6.26950 R12 5.02916 -0.01510 0.00000 -0.02399 -0.02410 5.00505 R13 6.62312 -0.00808 0.00000 0.02343 0.02381 6.64693 R14 7.96454 0.00258 0.00000 0.11359 0.11302 8.07756 R15 2.71347 -0.00157 0.00000 0.02538 0.02559 2.73906 R16 4.79786 -0.02951 0.00000 0.10140 0.10085 4.89871 R17 2.08500 -0.01758 0.00000 -0.01139 -0.01130 2.07371 R18 1.99308 0.01356 0.00000 0.02121 0.02127 2.01435 R19 6.09307 0.00082 0.00000 -0.03320 -0.03330 6.05977 R20 2.57316 -0.01337 0.00000 -0.02163 -0.02130 2.55186 R21 6.57327 -0.00593 0.00000 0.03069 0.03093 6.60419 R22 1.97535 0.01991 0.00000 0.04537 0.04532 2.02068 R23 5.13611 0.00672 0.00000 0.05976 0.05977 5.19588 R24 4.80005 -0.00535 0.00000 0.05853 0.05846 4.85852 R25 1.97758 0.02207 0.00000 0.04298 0.04294 2.02051 R26 1.98394 0.01762 0.00000 0.04474 0.04523 2.02917 A1 1.81267 -0.00472 0.00000 -0.00324 -0.00356 1.80911 A2 0.92226 -0.04199 0.00000 -0.03312 -0.03301 0.88925 A3 0.84695 0.00405 0.00000 -0.00726 -0.00705 0.83991 A4 1.20618 0.00283 0.00000 -0.00284 -0.00291 1.20327 A5 0.44273 -0.00126 0.00000 0.00386 0.00380 0.44653 A6 0.89563 -0.00239 0.00000 -0.00196 -0.00213 0.89350 A7 1.80806 -0.00396 0.00000 -0.00262 -0.00290 1.80516 A8 0.87287 -0.01141 0.00000 0.02053 0.02063 0.89349 A9 1.51118 0.00300 0.00000 -0.00024 -0.00035 1.51083 A10 2.09146 -0.00632 0.00000 -0.01815 -0.01794 2.07352 A11 2.58392 -0.00380 0.00000 0.00157 0.00143 2.58535 A12 1.49610 0.00495 0.00000 0.00543 0.00567 1.50177 A13 0.49253 0.00248 0.00000 0.01960 0.01930 0.51183 A14 1.47570 -0.00176 0.00000 -0.00624 -0.00649 1.46921 A15 1.82374 -0.00078 0.00000 0.00739 0.00685 1.83059 A16 0.37602 -0.00046 0.00000 0.02131 0.02122 0.39725 A17 0.92187 -0.00781 0.00000 0.02526 0.02533 0.94720 A18 1.25821 0.00112 0.00000 0.02172 0.02145 1.27966 A19 0.97145 -0.00102 0.00000 0.03018 0.03017 1.00162 A20 1.63830 -0.00053 0.00000 0.00016 -0.00005 1.63825 A21 1.58278 0.00518 0.00000 0.00280 0.00265 1.58544 A22 0.57085 -0.00652 0.00000 0.00476 0.00487 0.57572 A23 0.42510 0.00412 0.00000 0.00068 0.00067 0.42577 A24 1.90695 0.00515 0.00000 0.02889 0.02889 1.93584 A25 1.65932 -0.00284 0.00000 0.01498 0.01488 1.67420 A26 0.67566 0.00543 0.00000 0.01645 0.01668 0.69234 A27 2.07301 0.00759 0.00000 0.01241 0.01224 2.08525 A28 2.07543 -0.01735 0.00000 -0.02064 -0.02065 2.05478 A29 2.04495 -0.00844 0.00000 -0.01070 -0.01121 2.03374 A30 1.32534 0.00160 0.00000 0.02146 0.02140 1.34675 A31 1.90676 -0.01255 0.00000 -0.01284 -0.01291 1.89385 A32 2.24571 0.00012 0.00000 0.03828 0.03848 2.28420 A33 2.10818 0.00406 0.00000 0.00668 0.00680 2.11498 A34 0.66697 -0.00295 0.00000 -0.02416 -0.02396 0.64302 A35 2.05173 -0.00078 0.00000 0.00098 0.00087 2.05261 A36 1.99308 0.00062 0.00000 0.02510 0.02506 2.01814 A37 2.08326 -0.00537 0.00000 -0.00141 -0.00168 2.08158 A38 1.68909 0.00390 0.00000 -0.03118 -0.03101 1.65808 A39 0.38734 0.00421 0.00000 -0.00622 -0.00591 0.38143 A40 0.44844 -0.00874 0.00000 0.00898 0.00891 0.45735 A41 1.89862 0.00543 0.00000 -0.02315 -0.02312 1.87550 A42 1.90949 -0.00050 0.00000 -0.02625 -0.02610 1.88339 A43 2.12541 0.00354 0.00000 0.01494 0.01449 2.13990 A44 2.07430 0.00279 0.00000 -0.00626 -0.00588 2.06843 A45 0.69466 -0.00366 0.00000 -0.00316 -0.00303 0.69162 A46 2.01082 -0.00348 0.00000 -0.00805 -0.00798 2.00285 D1 -1.12204 -0.00272 0.00000 0.00402 0.00398 -1.11806 D2 0.29549 -0.00080 0.00000 0.00295 0.00261 0.29810 D3 0.35120 0.00489 0.00000 0.05038 0.05160 0.40279 D4 0.36302 0.00208 0.00000 0.03963 0.04038 0.40340 D5 -0.80122 -0.00379 0.00000 -0.00249 -0.00225 -0.80347 D6 -0.78939 -0.00660 0.00000 -0.01325 -0.01347 -0.80286 D7 -0.45108 0.00083 0.00000 0.00181 0.00177 -0.44931 D8 0.96644 0.00275 0.00000 0.00074 0.00040 0.96685 D9 -2.73761 -0.00318 0.00000 0.00277 0.00272 -2.73488 D10 -1.32008 -0.00126 0.00000 0.00169 0.00136 -1.31872 D11 -0.02553 0.00721 0.00000 -0.00341 -0.00322 -0.02875 D12 -2.19931 0.00837 0.00000 -0.03231 -0.03236 -2.23168 D13 2.09767 0.00666 0.00000 -0.00738 -0.00723 2.09044 D14 -0.86475 -0.00110 0.00000 -0.00086 -0.00078 -0.86553 D15 -3.03853 0.00006 0.00000 -0.02975 -0.02992 -3.06846 D16 1.25845 -0.00165 0.00000 -0.00482 -0.00479 1.25366 D17 0.43042 0.00543 0.00000 0.00024 0.00034 0.43076 D18 -1.74336 0.00659 0.00000 -0.02866 -0.02880 -1.77216 D19 2.55362 0.00488 0.00000 -0.00373 -0.00367 2.54995 D20 1.16839 0.00810 0.00000 0.02272 0.02282 1.19121 D21 0.08121 0.00818 0.00000 0.00979 0.00963 0.09084 D22 -0.22089 0.00377 0.00000 0.01492 0.01472 -0.20617 D23 0.47616 0.00087 0.00000 0.00446 0.00472 0.48088 D24 0.82814 0.00497 0.00000 0.00940 0.00974 0.83788 D25 -1.95997 0.00498 0.00000 0.01016 0.01024 -1.94973 D26 -3.04715 0.00506 0.00000 -0.00277 -0.00296 -3.05010 D27 2.93394 0.00065 0.00000 0.00237 0.00213 2.93607 D28 -0.95305 -0.00498 0.00000 -0.00140 -0.00128 -0.95433 D29 -0.60107 -0.00089 0.00000 0.00354 0.00374 -0.59733 D30 -0.04830 -0.00881 0.00000 -0.03323 -0.03333 -0.08162 D31 -2.16193 0.00020 0.00000 -0.03741 -0.03770 -2.19963 D32 0.51120 -0.00445 0.00000 -0.00723 -0.00739 0.50382 D33 0.28362 -0.00924 0.00000 -0.01228 -0.01232 0.27130 D34 -1.83002 -0.00023 0.00000 -0.01646 -0.01669 -1.84671 D35 0.84312 -0.00489 0.00000 0.01372 0.01363 0.85674 D36 0.85230 -0.01520 0.00000 -0.00721 -0.00714 0.84516 D37 -1.26134 -0.00619 0.00000 -0.01139 -0.01151 -1.27285 D38 1.41180 -0.01084 0.00000 0.01879 0.01880 1.43060 D39 -1.16121 0.00996 0.00000 0.00166 0.00184 -1.15937 D40 1.67835 0.00134 0.00000 0.02438 0.02452 1.70287 D41 -0.68609 -0.04588 0.00000 -0.05405 -0.05408 -0.74017 D42 0.89912 -0.05163 0.00000 -0.03335 -0.03293 0.86619 D43 -3.07963 -0.00948 0.00000 -0.01930 -0.01957 -3.09920 D44 -1.49443 -0.01523 0.00000 0.00140 0.00159 -1.49284 D45 0.69816 0.00538 0.00000 0.03313 0.03294 0.73109 D46 -2.74547 -0.00324 0.00000 0.05584 0.05562 -2.68985 D47 -1.51047 0.00510 0.00000 -0.01897 -0.01906 -1.52953 D48 1.32909 -0.00352 0.00000 0.00374 0.00362 1.33271 D49 1.08863 -0.00639 0.00000 -0.01142 -0.01135 1.07728 D50 1.42347 -0.00188 0.00000 -0.02638 -0.02592 1.39754 D51 0.68658 0.00127 0.00000 -0.01646 -0.01647 0.67011 D52 -0.50924 -0.00226 0.00000 0.02407 0.02429 -0.48495 D53 3.05180 -0.00928 0.00000 0.02437 0.02458 3.07638 D54 0.34343 -0.00327 0.00000 0.00676 0.00684 0.35028 D55 0.67827 0.00124 0.00000 -0.00820 -0.00773 0.67054 D56 -0.05862 0.00439 0.00000 0.00172 0.00172 -0.05689 D57 2.93976 0.00569 0.00000 0.00051 0.00077 2.94053 D58 0.21761 -0.00133 0.00000 0.00081 0.00106 0.21867 Item Value Threshold Converged? Maximum Force 0.051632 0.000450 NO RMS Force 0.010754 0.000300 NO Maximum Displacement 0.210767 0.001800 NO RMS Displacement 0.031754 0.001200 NO Predicted change in Energy=-1.567219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191109 1.129255 0.150930 2 6 0 1.431620 -0.058691 -0.418564 3 6 0 1.011623 -1.216534 0.237957 4 6 0 -0.975598 -1.155607 0.160691 5 6 0 -1.432514 0.084535 -0.434429 6 6 0 -1.237956 1.269631 0.183011 7 1 0 1.261978 -2.138284 -0.323336 8 1 0 1.361912 -1.249282 1.277484 9 1 0 -1.127028 -2.081407 -0.408658 10 1 0 1.356427 2.038132 -0.305417 11 1 0 1.084286 1.215196 1.284991 12 1 0 -1.129910 -1.265450 1.209675 13 1 0 1.590230 -0.170210 -1.491095 14 1 0 -1.686336 0.071707 -1.473083 15 1 0 -1.160693 1.359865 1.245601 16 1 0 -1.539104 2.167148 -0.323741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339174 0.000000 3 C 2.354255 1.395713 0.000000 4 C 3.148859 2.708036 1.989655 0.000000 5 C 2.884004 2.867756 2.849331 1.449446 0.000000 6 C 2.433329 3.041868 3.353302 2.439489 1.350384 7 H 3.302540 2.088673 1.107859 2.491321 3.494789 8 H 2.637374 2.073390 1.097448 2.592288 3.538153 9 H 3.999406 3.261619 2.395819 1.097358 2.187530 10 H 1.030359 2.101219 3.317679 3.981905 3.407547 11 H 1.142318 2.155348 2.648560 3.335848 3.251012 12 H 3.498955 3.266323 2.352189 1.065948 2.148746 13 H 2.131702 1.089916 2.102190 3.206693 3.212229 14 H 3.469225 3.294035 3.444736 2.163485 1.069295 15 H 2.604315 3.391435 3.517405 2.745705 2.126701 16 H 2.959155 3.713294 4.274461 3.404838 2.088275 6 7 8 9 10 6 C 0.000000 7 H 4.256752 0.000000 8 H 3.781812 1.833831 0.000000 9 H 3.404677 2.391206 3.119348 0.000000 10 H 2.749541 4.177523 3.648657 4.811321 0.000000 11 H 2.571017 3.723456 2.480078 4.315779 1.811265 12 H 2.737215 2.972052 2.492797 1.812401 4.403525 13 H 3.588092 2.311867 2.980195 3.493971 2.517393 14 H 2.092538 3.859862 4.313056 2.466115 3.806400 15 H 1.069210 4.535190 3.629353 3.818385 3.033413 16 H 1.073790 5.136420 4.759392 4.269337 2.898462 11 12 13 14 15 11 H 0.000000 12 H 3.325950 0.000000 13 H 3.143562 3.986587 0.000000 14 H 4.073191 3.048736 3.285534 0.000000 15 H 2.249980 2.625742 4.171116 3.053997 0.000000 16 H 3.221242 3.781737 4.076603 2.394481 1.804920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784139 -1.440548 0.130530 2 6 0 -1.375001 -0.383328 -0.440920 3 6 0 -1.347278 0.843447 0.224113 4 6 0 0.560558 1.406338 0.178888 5 6 0 1.390596 0.374685 -0.410705 6 6 0 1.566582 -0.815936 0.201656 7 1 0 -1.864508 1.644650 -0.339712 8 1 0 -1.705700 0.758433 1.257892 9 1 0 0.423841 2.336849 -0.386491 10 1 0 -0.650644 -2.352616 -0.329850 11 1 0 -0.672701 -1.496258 1.266033 12 1 0 0.657249 1.552005 1.230401 13 1 0 -1.544531 -0.319885 -1.515700 14 1 0 1.643144 0.472881 -1.445098 15 1 0 1.505559 -0.932718 1.262716 16 1 0 2.140378 -1.571287 -0.301563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6645637 3.4666726 2.3012010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5335314444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.000056 0.002070 -0.015855 Ang= -1.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724307. 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) = -231.602651682 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026400113 -0.017462041 0.050981928 2 6 -0.007356735 0.041103135 -0.022741203 3 6 -0.025511959 -0.046464315 0.004004253 4 6 0.047439673 -0.021591922 -0.006976301 5 6 0.015996994 0.007281262 0.017665330 6 6 -0.038615895 -0.014533801 -0.013169427 7 1 -0.007258361 0.011059484 0.016584252 8 1 -0.019665253 -0.006096818 -0.006798799 9 1 -0.007281747 0.013770227 0.009359830 10 1 0.005460452 0.030272597 -0.020286592 11 1 0.000459935 -0.007453784 -0.041045021 12 1 -0.007093829 -0.002147941 0.007132072 13 1 0.001274048 0.011097954 0.008752977 14 1 0.000741160 0.000824125 -0.004128298 15 1 0.008985072 -0.002997410 0.001245241 16 1 0.006026334 0.003339248 -0.000580242 ------------------------------------------------------------------- Cartesian Forces: Max 0.050981928 RMS 0.019771121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032945335 RMS 0.008172946 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11640 -0.01148 0.01059 0.01668 0.01728 Eigenvalues --- 0.01840 0.01906 0.01939 0.02151 0.02244 Eigenvalues --- 0.02483 0.02661 0.02891 0.02943 0.03164 Eigenvalues --- 0.03479 0.03537 0.04066 0.04500 0.05032 Eigenvalues --- 0.05664 0.05879 0.07506 0.09340 0.09524 Eigenvalues --- 0.09952 0.12321 0.14265 0.14456 0.14802 Eigenvalues --- 0.15537 0.19249 0.24231 0.28014 0.29623 Eigenvalues --- 0.32624 0.33420 0.36684 0.40850 0.42790 Eigenvalues --- 0.54946 1.219241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R12 R10 R14 R23 1 0.37768 -0.28924 -0.24931 0.21917 0.19876 R9 R6 R3 D56 D52 1 0.18025 -0.17208 0.15746 0.15407 0.15104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02715 -0.03067 0.06266 -0.11640 2 R2 -0.35620 0.37768 -0.03814 -0.01148 3 R3 0.22009 0.15746 -0.00642 0.01059 4 R4 0.10843 -0.07421 -0.00296 0.01668 5 R5 0.02357 0.12782 0.00266 0.01728 6 R6 -0.12553 -0.17208 -0.00083 0.01840 7 R7 0.00043 0.08555 0.00453 0.01906 8 R8 0.18458 0.10960 0.00591 0.01939 9 R9 -0.18095 0.18025 -0.00282 0.02151 10 R10 0.11216 -0.24931 0.00397 0.02244 11 R11 0.18814 0.13068 -0.00757 0.02483 12 R12 0.11061 -0.28924 -0.00444 0.02661 13 R13 -0.10549 -0.00901 -0.00244 0.02891 14 R14 -0.16468 0.21917 0.00885 0.02943 15 R15 -0.13532 0.06022 0.00271 0.03164 16 R16 -0.21834 -0.01012 0.00347 0.03479 17 R17 -0.14247 -0.09875 0.00373 0.03537 18 R18 0.08576 0.07603 -0.00570 0.04066 19 R19 0.20926 -0.10014 0.00160 0.04500 20 R20 0.00128 -0.07294 -0.00530 0.05032 21 R21 -0.12303 -0.05962 0.00235 0.05664 22 R22 0.17528 0.09393 -0.00622 0.05879 23 R23 -0.20048 0.19876 -0.00491 0.07506 24 R24 -0.20387 0.04241 -0.00119 0.09340 25 R25 0.16803 0.07763 0.00037 0.09524 26 R26 0.16128 0.09931 0.00170 0.09952 27 A1 -0.02516 -0.05344 -0.00234 0.12321 28 A2 0.07176 0.06127 -0.01178 0.14265 29 A3 0.04153 -0.01211 -0.00117 0.14456 30 A4 0.00418 -0.00019 -0.00553 0.14802 31 A5 0.04667 -0.01256 0.00640 0.15537 32 A6 0.00240 -0.00304 0.03047 0.19249 33 A7 -0.01057 -0.04300 -0.00290 0.24231 34 A8 -0.04384 0.01144 -0.00434 0.28014 35 A9 0.05682 0.00763 0.00463 0.29623 36 A10 0.02352 -0.03245 0.00387 0.32624 37 A11 -0.00381 -0.11137 0.00384 0.33420 38 A12 0.02897 0.05395 -0.00363 0.36684 39 A13 -0.02732 -0.07897 -0.00610 0.40850 40 A14 0.01723 -0.05091 -0.00986 0.42790 41 A15 0.00199 0.04031 -0.03513 0.54946 42 A16 -0.03202 0.01780 -0.01513 1.21924 43 A17 0.01000 -0.08935 0.000001000.00000 44 A18 -0.02025 0.01446 0.000001000.00000 45 A19 -0.07727 0.05077 0.000001000.00000 46 A20 0.00567 0.00059 0.000001000.00000 47 A21 -0.00920 0.01634 0.000001000.00000 48 A22 0.04322 -0.09683 0.000001000.00000 49 A23 0.05178 -0.00035 0.000001000.00000 50 A24 -0.09519 0.06734 0.000001000.00000 51 A25 -0.05585 0.07948 0.000001000.00000 52 A26 -0.00799 0.00968 0.000001000.00000 53 A27 -0.03184 0.09634 0.000001000.00000 54 A28 0.01707 -0.06482 0.000001000.00000 55 A29 0.06169 -0.02977 0.000001000.00000 56 A30 -0.11622 0.03563 0.000001000.00000 57 A31 0.10159 0.04779 0.000001000.00000 58 A32 -0.09229 0.07327 0.000001000.00000 59 A33 0.01449 0.03655 0.000001000.00000 60 A34 0.06206 -0.09958 0.000001000.00000 61 A35 0.00839 0.01519 0.000001000.00000 62 A36 -0.02491 0.07526 0.000001000.00000 63 A37 -0.03628 -0.03877 0.000001000.00000 64 A38 0.09194 -0.06311 0.000001000.00000 65 A39 0.05014 0.01562 0.000001000.00000 66 A40 0.05419 -0.14268 0.000001000.00000 67 A41 0.11204 -0.04456 0.000001000.00000 68 A42 0.08984 -0.14157 0.000001000.00000 69 A43 -0.03961 0.02090 0.000001000.00000 70 A44 0.04074 0.06336 0.000001000.00000 71 A45 0.09727 -0.10158 0.000001000.00000 72 A46 -0.01512 -0.01778 0.000001000.00000 73 D1 -0.00823 -0.01982 0.000001000.00000 74 D2 0.02439 -0.04280 0.000001000.00000 75 D3 -0.11656 0.02684 0.000001000.00000 76 D4 -0.10152 -0.06663 0.000001000.00000 77 D5 0.01517 0.04379 0.000001000.00000 78 D6 0.03022 -0.04968 0.000001000.00000 79 D7 0.02214 0.02542 0.000001000.00000 80 D8 0.05475 0.00244 0.000001000.00000 81 D9 -0.04290 -0.02934 0.000001000.00000 82 D10 -0.01028 -0.05232 0.000001000.00000 83 D11 0.03625 0.07725 0.000001000.00000 84 D12 0.04339 0.05517 0.000001000.00000 85 D13 -0.01174 0.02776 0.000001000.00000 86 D14 -0.00599 0.01117 0.000001000.00000 87 D15 0.00115 -0.01092 0.000001000.00000 88 D16 -0.05398 -0.03833 0.000001000.00000 89 D17 0.08244 0.05898 0.000001000.00000 90 D18 0.08958 0.03689 0.000001000.00000 91 D19 0.03445 0.00948 0.000001000.00000 92 D20 -0.02428 0.03186 0.000001000.00000 93 D21 0.01268 0.11645 0.000001000.00000 94 D22 -0.01479 0.07741 0.000001000.00000 95 D23 -0.03239 0.03522 0.000001000.00000 96 D24 -0.00204 0.06340 0.000001000.00000 97 D25 -0.00803 -0.06870 0.000001000.00000 98 D26 0.02894 0.01589 0.000001000.00000 99 D27 0.00147 -0.02315 0.000001000.00000 100 D28 -0.07147 -0.00390 0.000001000.00000 101 D29 -0.04111 0.02428 0.000001000.00000 102 D30 0.05539 0.00416 0.000001000.00000 103 D31 0.04808 -0.02672 0.000001000.00000 104 D32 -0.04600 -0.05189 0.000001000.00000 105 D33 0.02050 0.00396 0.000001000.00000 106 D34 0.01319 -0.02692 0.000001000.00000 107 D35 -0.08089 -0.05209 0.000001000.00000 108 D36 0.06258 -0.09176 0.000001000.00000 109 D37 0.05527 -0.12264 0.000001000.00000 110 D38 -0.03881 -0.14781 0.000001000.00000 111 D39 0.00722 -0.03397 0.000001000.00000 112 D40 -0.05244 0.01169 0.000001000.00000 113 D41 0.10886 0.03183 0.000001000.00000 114 D42 0.08064 0.06058 0.000001000.00000 115 D43 -0.04932 -0.09194 0.000001000.00000 116 D44 -0.07754 -0.06319 0.000001000.00000 117 D45 -0.08985 0.09267 0.000001000.00000 118 D46 -0.14952 0.13834 0.000001000.00000 119 D47 0.06003 -0.00255 0.000001000.00000 120 D48 0.00036 0.04312 0.000001000.00000 121 D49 0.04592 -0.06467 0.000001000.00000 122 D50 0.10081 -0.06176 0.000001000.00000 123 D51 -0.02673 0.06705 0.000001000.00000 124 D52 -0.06439 0.15104 0.000001000.00000 125 D53 -0.02283 -0.02985 0.000001000.00000 126 D54 -0.01802 0.02235 0.000001000.00000 127 D55 0.03687 0.02525 0.000001000.00000 128 D56 -0.09067 0.15407 0.000001000.00000 129 D57 -0.01091 0.09593 0.000001000.00000 130 D58 0.03065 -0.08496 0.000001000.00000 RFO step: Lambda0=2.732055624D-02 Lambda=-5.06342946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.02984762 RMS(Int)= 0.00074436 Iteration 2 RMS(Cart)= 0.00048923 RMS(Int)= 0.00036238 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00036238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53067 -0.00326 0.00000 0.00140 0.00202 2.53270 R2 4.59832 0.00810 0.00000 -0.10555 -0.10596 4.49236 R3 4.98391 0.00662 0.00000 0.02052 0.02061 5.00452 R4 7.55778 -0.00202 0.00000 0.02229 0.02213 7.57991 R5 6.61207 0.00268 0.00000 -0.06092 -0.06145 6.55062 R6 4.02833 -0.00488 0.00000 0.01461 0.01490 4.04324 R7 2.63752 0.01395 0.00000 -0.00908 -0.00867 2.62884 R8 3.94702 0.00012 0.00000 0.01114 0.01102 3.95804 R9 6.22482 0.00136 0.00000 -0.08191 -0.08194 6.14288 R10 3.75990 -0.01076 0.00000 0.02730 0.02722 3.78713 R11 6.26950 0.03295 0.00000 0.10984 0.10890 6.37841 R12 5.00505 -0.02445 0.00000 0.03675 0.03689 5.04195 R13 6.64693 -0.00366 0.00000 -0.04536 -0.04514 6.60179 R14 8.07756 0.00020 0.00000 -0.12820 -0.12906 7.94850 R15 2.73906 0.00912 0.00000 -0.03034 -0.02975 2.70930 R16 4.89871 -0.01877 0.00000 -0.13505 -0.13492 4.76379 R17 2.07371 -0.01351 0.00000 -0.01404 -0.01390 2.05980 R18 2.01435 0.00663 0.00000 0.00099 0.00113 2.01548 R19 6.05977 -0.00261 0.00000 0.02059 0.02060 6.08037 R20 2.55186 -0.01470 0.00000 0.00632 0.00699 2.55885 R21 6.60419 -0.01639 0.00000 -0.02204 -0.02173 6.58246 R22 2.02068 0.00450 0.00000 -0.00541 -0.00537 2.01530 R23 5.19588 0.00884 0.00000 0.00002 0.00106 5.19694 R24 4.85852 -0.00841 0.00000 -0.04654 -0.04642 4.81209 R25 2.02051 0.00344 0.00000 -0.00472 -0.00479 2.01572 R26 2.02917 0.00085 0.00000 -0.00865 -0.00790 2.02127 A1 1.80911 -0.00429 0.00000 -0.00241 -0.00263 1.80647 A2 0.88925 0.00121 0.00000 -0.01790 -0.01735 0.87190 A3 0.83991 0.00271 0.00000 0.00924 0.00922 0.84912 A4 1.20327 0.00346 0.00000 0.00562 0.00547 1.20874 A5 0.44653 -0.00646 0.00000 0.00169 0.00176 0.44830 A6 0.89350 0.00038 0.00000 0.00186 0.00199 0.89549 A7 1.80516 -0.00411 0.00000 -0.00569 -0.00600 1.79916 A8 0.89349 -0.00359 0.00000 -0.03143 -0.03117 0.86232 A9 1.51083 0.00052 0.00000 0.00706 0.00694 1.51777 A10 2.07352 -0.00125 0.00000 0.00134 0.00141 2.07493 A11 2.58535 -0.01404 0.00000 0.00042 0.00037 2.58572 A12 1.50177 0.00361 0.00000 0.00409 0.00425 1.50601 A13 0.51183 -0.01279 0.00000 -0.00092 -0.00104 0.51079 A14 1.46921 -0.00316 0.00000 0.00557 0.00549 1.47471 A15 1.83059 0.00184 0.00000 -0.00217 -0.00246 1.82813 A16 0.39725 -0.00399 0.00000 -0.02172 -0.02191 0.37534 A17 0.94720 -0.02067 0.00000 -0.00521 -0.00547 0.94173 A18 1.27966 -0.00407 0.00000 -0.01086 -0.01119 1.26848 A19 1.00162 -0.00235 0.00000 -0.02947 -0.02963 0.97199 A20 1.63825 -0.00076 0.00000 0.00482 0.00447 1.64272 A21 1.58544 0.00281 0.00000 0.00424 0.00403 1.58947 A22 0.57572 -0.01536 0.00000 0.01739 0.01736 0.59309 A23 0.42577 0.00014 0.00000 0.00954 0.00961 0.43538 A24 1.93584 0.00051 0.00000 -0.01904 -0.01894 1.91690 A25 1.67420 0.00499 0.00000 -0.02367 -0.02379 1.65041 A26 0.69234 -0.00292 0.00000 -0.00202 -0.00183 0.69051 A27 2.08525 0.00308 0.00000 0.00094 0.00045 2.08570 A28 2.05478 -0.00546 0.00000 -0.00092 -0.00076 2.05402 A29 2.03374 -0.00436 0.00000 -0.00124 -0.00186 2.03188 A30 1.34675 0.00082 0.00000 -0.01799 -0.01820 1.32855 A31 1.89385 0.00422 0.00000 -0.00178 -0.00172 1.89214 A32 2.28420 -0.00079 0.00000 -0.03305 -0.03307 2.25113 A33 2.11498 0.00411 0.00000 -0.00183 -0.00174 2.11324 A34 0.64302 -0.00400 0.00000 0.01636 0.01648 0.65949 A35 2.05261 -0.00058 0.00000 -0.00028 -0.00045 2.05216 A36 2.01814 0.00041 0.00000 -0.01842 -0.01860 1.99953 A37 2.08158 -0.00416 0.00000 -0.00684 -0.00734 2.07424 A38 1.65808 0.00261 0.00000 0.02753 0.02784 1.68591 A39 0.38143 0.00629 0.00000 0.03043 0.03064 0.41206 A40 0.45735 -0.02121 0.00000 0.00549 0.00527 0.46262 A41 1.87550 0.00483 0.00000 0.03105 0.03031 1.90581 A42 1.88339 -0.00748 0.00000 0.03146 0.03147 1.91486 A43 2.13990 -0.00158 0.00000 -0.00485 -0.00534 2.13456 A44 2.06843 0.00738 0.00000 0.01143 0.01145 2.07988 A45 0.69162 -0.01203 0.00000 0.03448 0.03468 0.72631 A46 2.00285 -0.00165 0.00000 0.00607 0.00590 2.00875 D1 -1.11806 -0.00464 0.00000 -0.00945 -0.00972 -1.12778 D2 0.29810 -0.00603 0.00000 -0.00092 -0.00120 0.29690 D3 0.40279 -0.00250 0.00000 -0.04048 -0.04092 0.36187 D4 0.40340 -0.00933 0.00000 -0.04374 -0.04416 0.35924 D5 -0.80347 0.00490 0.00000 -0.00193 -0.00197 -0.80544 D6 -0.80286 -0.00194 0.00000 -0.00518 -0.00522 -0.80808 D7 -0.44931 0.00291 0.00000 0.00031 0.00016 -0.44915 D8 0.96685 0.00152 0.00000 0.00884 0.00868 0.97553 D9 -2.73488 -0.00307 0.00000 -0.00151 -0.00156 -2.73645 D10 -1.31872 -0.00446 0.00000 0.00702 0.00696 -1.31176 D11 -0.02875 0.01184 0.00000 0.01267 0.01292 -0.01583 D12 -2.23168 0.01515 0.00000 0.04927 0.04843 -2.18325 D13 2.09044 0.01096 0.00000 0.02207 0.02197 2.11241 D14 -0.86553 0.00011 0.00000 -0.00176 -0.00155 -0.86708 D15 -3.06846 0.00342 0.00000 0.03484 0.03395 -3.03450 D16 1.25366 -0.00077 0.00000 0.00765 0.00750 1.26115 D17 0.43076 0.00471 0.00000 0.01392 0.01421 0.44497 D18 -1.77216 0.00802 0.00000 0.05053 0.04971 -1.72245 D19 2.54995 0.00383 0.00000 0.02333 0.02326 2.57321 D20 1.19121 -0.00174 0.00000 -0.00103 -0.00113 1.19009 D21 0.09084 0.01174 0.00000 0.01125 0.01234 0.10318 D22 -0.20617 0.00423 0.00000 -0.00615 -0.00611 -0.21228 D23 0.48088 0.00297 0.00000 -0.00184 -0.00185 0.47903 D24 0.83788 0.00535 0.00000 -0.00200 -0.00206 0.83582 D25 -1.94973 -0.00908 0.00000 -0.00454 -0.00463 -1.95435 D26 -3.05010 0.00440 0.00000 0.00775 0.00884 -3.04126 D27 2.93607 -0.00310 0.00000 -0.00965 -0.00961 2.92647 D28 -0.95433 0.00037 0.00000 -0.00950 -0.00964 -0.96396 D29 -0.59733 0.00275 0.00000 -0.00966 -0.00984 -0.60717 D30 -0.08162 0.00614 0.00000 0.00963 0.00982 -0.07181 D31 -2.19963 0.00832 0.00000 0.02986 0.02969 -2.16995 D32 0.50382 -0.00017 0.00000 0.00384 0.00367 0.50749 D33 0.27130 0.00009 0.00000 -0.01163 -0.01173 0.25957 D34 -1.84671 0.00228 0.00000 0.00860 0.00814 -1.83857 D35 0.85674 -0.00621 0.00000 -0.01742 -0.01788 0.83886 D36 0.84516 -0.01501 0.00000 0.00591 0.00580 0.85096 D37 -1.27285 -0.01282 0.00000 0.02614 0.02566 -1.24718 D38 1.43060 -0.02131 0.00000 0.00012 -0.00035 1.43025 D39 -1.15937 -0.00093 0.00000 0.01417 0.01421 -1.14516 D40 1.70287 -0.00420 0.00000 -0.02284 -0.02279 1.68008 D41 -0.74017 -0.00011 0.00000 -0.00265 -0.00304 -0.74321 D42 0.86619 -0.00701 0.00000 -0.02351 -0.02385 0.84234 D43 -3.09920 -0.00425 0.00000 0.00045 0.00036 -3.09885 D44 -1.49284 -0.01115 0.00000 -0.02041 -0.02045 -1.51329 D45 0.73109 0.00318 0.00000 -0.02862 -0.02836 0.70273 D46 -2.68985 -0.00009 0.00000 -0.06563 -0.06537 -2.75522 D47 -1.52953 0.00420 0.00000 0.01692 0.01700 -1.51253 D48 1.33271 0.00093 0.00000 -0.02009 -0.02000 1.31271 D49 1.07728 -0.00652 0.00000 -0.00026 -0.00055 1.07672 D50 1.39754 -0.00001 0.00000 0.03703 0.03762 1.43516 D51 0.67011 0.01288 0.00000 -0.00698 -0.00742 0.66269 D52 -0.48495 0.00449 0.00000 -0.02634 -0.02611 -0.51106 D53 3.07638 -0.00671 0.00000 -0.06304 -0.06259 3.01378 D54 0.35028 -0.00217 0.00000 -0.01248 -0.01265 0.33763 D55 0.67054 0.00435 0.00000 0.02481 0.02553 0.69607 D56 -0.05689 0.01723 0.00000 -0.01920 -0.01951 -0.07641 D57 2.94053 0.00723 0.00000 0.01023 0.01026 2.95079 D58 0.21867 -0.00397 0.00000 -0.02648 -0.02622 0.19245 Item Value Threshold Converged? Maximum Force 0.032945 0.000450 NO RMS Force 0.008173 0.000300 NO Maximum Displacement 0.173535 0.001800 NO RMS Displacement 0.029815 0.001200 NO Predicted change in Energy=-8.477457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161031 1.138041 0.172122 2 6 0 1.415421 -0.043649 -0.406800 3 6 0 1.013876 -1.208575 0.238904 4 6 0 -0.988438 -1.168043 0.165710 5 6 0 -1.428703 0.061242 -0.426339 6 6 0 -1.213585 1.249035 0.187189 7 1 0 1.275599 -2.131865 -0.324654 8 1 0 1.292809 -1.285302 1.232036 9 1 0 -1.154125 -2.088044 -0.394869 10 1 0 1.345317 2.097222 -0.356545 11 1 0 1.074241 1.236397 1.305268 12 1 0 -1.113731 -1.258087 1.221037 13 1 0 1.575380 -0.146207 -1.488259 14 1 0 -1.655472 0.054018 -1.468376 15 1 0 -1.152303 1.339674 1.248237 16 1 0 -1.447274 2.154146 -0.332642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340245 0.000000 3 C 2.352174 1.391124 0.000000 4 C 3.152504 2.714879 2.004061 0.000000 5 C 2.867817 2.846125 2.832168 1.433701 0.000000 6 C 2.377257 2.989236 3.317244 2.427637 1.354084 7 H 3.309411 2.094504 1.112907 2.509038 3.483290 8 H 2.648278 2.059738 1.034409 2.520890 3.459771 9 H 4.011116 3.283636 2.423915 1.090002 2.166984 10 H 1.110620 2.142608 3.375308 4.047359 3.441696 11 H 1.140713 2.164740 2.668082 3.366685 3.262541 12 H 3.466439 3.243660 2.343875 1.066547 2.133936 13 H 2.139589 1.098024 2.104045 3.217596 3.192996 14 H 3.434972 3.250672 3.410919 2.146766 1.066451 15 H 2.559335 3.353496 3.493516 2.736304 2.124849 16 H 2.844382 3.609823 4.206164 3.390550 2.095082 6 7 8 9 10 6 C 0.000000 7 H 4.229481 0.000000 8 H 3.714375 1.772076 0.000000 9 H 3.387983 2.431133 3.046096 0.000000 10 H 2.750100 4.229782 3.737354 4.874949 0.000000 11 H 2.546450 3.747317 2.532213 4.348332 1.891064 12 H 2.713757 2.976836 2.406719 1.817034 4.449021 13 H 3.540078 2.320923 2.962666 3.523695 2.523227 14 H 2.089073 3.831104 4.216439 2.447896 3.796786 15 H 1.066674 4.518880 3.587385 3.801191 3.063872 16 H 1.069608 5.077794 4.667555 4.252763 2.793273 11 12 13 14 15 11 H 0.000000 12 H 3.319152 0.000000 13 H 3.156980 3.975913 0.000000 14 H 4.067241 3.041060 3.237111 0.000000 15 H 2.229667 2.598190 4.139626 3.047306 0.000000 16 H 3.143731 3.764108 3.970328 2.396618 1.802651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799911 -1.418591 0.148711 2 6 0 -1.369403 -0.353711 -0.432637 3 6 0 -1.321983 0.873799 0.220199 4 6 0 0.611182 1.400331 0.176614 5 6 0 1.388682 0.348349 -0.410178 6 6 0 1.509043 -0.855056 0.198815 7 1 0 -1.825793 1.688635 -0.346176 8 1 0 -1.625006 0.863516 1.209174 9 1 0 0.518249 2.332608 -0.380457 10 1 0 -0.698622 -2.388022 -0.383661 11 1 0 -0.704647 -1.494365 1.282911 12 1 0 0.691287 1.516569 1.233777 13 1 0 -1.536757 -0.294823 -1.516234 14 1 0 1.618653 0.424706 -1.448736 15 1 0 1.461092 -0.964835 1.258740 16 1 0 1.995888 -1.654714 -0.318476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6427047 3.5464506 2.3286875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2952723963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.001365 -0.000876 0.013760 Ang= 1.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724379. 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) = -231.601349063 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034199945 0.037531292 0.018976345 2 6 -0.004382467 0.032835746 -0.023458824 3 6 -0.033494426 -0.051958223 -0.043077049 4 6 0.042306226 -0.018526499 -0.003778733 5 6 0.013559138 0.012232746 0.015984291 6 6 -0.031885860 -0.015188824 -0.013814190 7 1 -0.008977165 0.014314826 0.014807179 8 1 -0.004074132 -0.003571776 0.038735727 9 1 -0.005715982 0.008993982 0.008232633 10 1 -0.004899772 -0.021063250 0.012095899 11 1 0.000737850 -0.006330924 -0.041847006 12 1 -0.006955070 -0.003457899 0.006774155 13 1 -0.000204802 0.011546392 0.014652854 14 1 0.000028122 0.000744274 -0.006542813 15 1 0.007226451 -0.002653585 0.003524660 16 1 0.002531943 0.004551722 -0.001265129 ------------------------------------------------------------------- Cartesian Forces: Max 0.051958223 RMS 0.020236887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045423054 RMS 0.011817419 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15782 -0.02921 0.01044 0.01623 0.01683 Eigenvalues --- 0.01829 0.01890 0.01932 0.02141 0.02240 Eigenvalues --- 0.02560 0.02718 0.02934 0.03004 0.03316 Eigenvalues --- 0.03488 0.03568 0.04373 0.04607 0.05447 Eigenvalues --- 0.05776 0.06720 0.07790 0.09313 0.09409 Eigenvalues --- 0.09849 0.12386 0.14304 0.14502 0.14834 Eigenvalues --- 0.18474 0.21517 0.24424 0.28330 0.30340 Eigenvalues --- 0.32733 0.35472 0.39393 0.40738 0.44903 Eigenvalues --- 0.69055 1.496011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 D53 D58 R23 1 0.37869 -0.28282 0.21174 0.19347 -0.18284 R7 R22 R17 R11 D38 1 -0.15845 -0.15780 0.15580 -0.15461 0.14950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02565 -0.01288 -0.06698 -0.15782 2 R2 -0.35462 -0.28282 0.00885 -0.02921 3 R3 0.21866 -0.14846 -0.00474 0.01044 4 R4 0.10499 0.04541 0.00525 0.01623 5 R5 0.02107 -0.02964 0.00090 0.01683 6 R6 -0.12491 0.13434 0.00022 0.01829 7 R7 0.00050 -0.15845 0.00694 0.01890 8 R8 0.18292 -0.13433 -0.00073 0.01932 9 R9 -0.18254 -0.02422 -0.00362 0.02141 10 R10 0.11509 0.37869 0.00050 0.02240 11 R11 0.18265 -0.15461 -0.01010 0.02560 12 R12 0.11212 0.07854 -0.00538 0.02718 13 R13 -0.10428 0.10681 0.00096 0.02934 14 R14 -0.17205 0.00412 -0.00182 0.03004 15 R15 -0.13517 -0.02842 0.00372 0.03316 16 R16 -0.22002 0.14548 0.00239 0.03488 17 R17 -0.13644 0.15580 -0.00143 0.03568 18 R18 0.09178 -0.09691 -0.00057 0.04373 19 R19 0.20801 0.08015 0.00048 0.04607 20 R20 0.00274 0.10338 -0.00359 0.05447 21 R21 -0.12203 0.12834 0.00316 0.05776 22 R22 0.17785 -0.15780 0.00127 0.06720 23 R23 -0.19606 -0.18284 -0.00027 0.07790 24 R24 -0.20221 0.02635 0.00102 0.09313 25 R25 0.16837 -0.13026 -0.00165 0.09409 26 R26 0.16790 -0.13281 0.00339 0.09849 27 A1 -0.02668 0.10542 -0.00307 0.12386 28 A2 0.07419 -0.03611 -0.00857 0.14304 29 A3 0.04046 0.03992 -0.00508 0.14502 30 A4 0.00478 0.03260 -0.00327 0.14834 31 A5 0.04640 -0.03538 0.02114 0.18474 32 A6 0.00096 0.01207 -0.01621 0.21517 33 A7 -0.01251 0.08491 0.00279 0.24424 34 A8 -0.04248 0.01887 -0.00107 0.28330 35 A9 0.05673 -0.01826 0.00408 0.30340 36 A10 0.02283 0.00237 0.00364 0.32733 37 A11 -0.00460 0.09839 0.00141 0.35472 38 A12 0.03000 -0.08308 -0.00813 0.39393 39 A13 -0.02747 0.09565 -0.00183 0.40738 40 A14 0.01651 0.04867 0.00295 0.44903 41 A15 0.00179 -0.03527 0.07640 0.69055 42 A16 -0.03092 0.00522 0.08060 1.49601 43 A17 0.01117 0.07362 0.000001000.00000 44 A18 -0.01998 -0.00902 0.000001000.00000 45 A19 -0.07851 0.00152 0.000001000.00000 46 A20 0.00511 -0.01151 0.000001000.00000 47 A21 -0.00936 -0.00775 0.000001000.00000 48 A22 0.04356 0.06221 0.000001000.00000 49 A23 0.05357 -0.03260 0.000001000.00000 50 A24 -0.09683 -0.07976 0.000001000.00000 51 A25 -0.05732 -0.01456 0.000001000.00000 52 A26 -0.00765 -0.05617 0.000001000.00000 53 A27 -0.03221 -0.08538 0.000001000.00000 54 A28 0.01873 0.05409 0.000001000.00000 55 A29 0.05464 0.04608 0.000001000.00000 56 A30 -0.11691 0.00228 0.000001000.00000 57 A31 0.09921 -0.06594 0.000001000.00000 58 A32 -0.09366 -0.02070 0.000001000.00000 59 A33 0.01682 -0.02686 0.000001000.00000 60 A34 0.06358 0.10795 0.000001000.00000 61 A35 0.00825 -0.02494 0.000001000.00000 62 A36 -0.02651 -0.05874 0.000001000.00000 63 A37 -0.03968 0.05808 0.000001000.00000 64 A38 0.09372 0.01893 0.000001000.00000 65 A39 0.05160 0.00694 0.000001000.00000 66 A40 0.05559 0.08688 0.000001000.00000 67 A41 0.11180 0.02692 0.000001000.00000 68 A42 0.09147 0.07554 0.000001000.00000 69 A43 -0.03864 -0.01155 0.000001000.00000 70 A44 0.04197 -0.08719 0.000001000.00000 71 A45 0.09981 0.06184 0.000001000.00000 72 A46 -0.01504 -0.00590 0.000001000.00000 73 D1 -0.00746 -0.00193 0.000001000.00000 74 D2 0.02522 0.00664 0.000001000.00000 75 D3 -0.11401 -0.03107 0.000001000.00000 76 D4 -0.09998 0.11910 0.000001000.00000 77 D5 0.01317 -0.05830 0.000001000.00000 78 D6 0.02720 0.09188 0.000001000.00000 79 D7 0.02197 -0.05266 0.000001000.00000 80 D8 0.05465 -0.04408 0.000001000.00000 81 D9 -0.04129 0.02579 0.000001000.00000 82 D10 -0.00861 0.03436 0.000001000.00000 83 D11 0.03560 -0.05788 0.000001000.00000 84 D12 0.03961 -0.07446 0.000001000.00000 85 D13 -0.01213 -0.00899 0.000001000.00000 86 D14 -0.00723 0.01084 0.000001000.00000 87 D15 -0.00323 -0.00573 0.000001000.00000 88 D16 -0.05496 0.05974 0.000001000.00000 89 D17 0.08141 -0.08408 0.000001000.00000 90 D18 0.08542 -0.10066 0.000001000.00000 91 D19 0.03368 -0.03519 0.000001000.00000 92 D20 -0.02285 -0.03745 0.000001000.00000 93 D21 0.01671 -0.11538 0.000001000.00000 94 D22 -0.01368 -0.08378 0.000001000.00000 95 D23 -0.03291 -0.03247 0.000001000.00000 96 D24 -0.00218 -0.07088 0.000001000.00000 97 D25 -0.00787 0.12558 0.000001000.00000 98 D26 0.03169 0.04765 0.000001000.00000 99 D27 0.00131 0.07926 0.000001000.00000 100 D28 -0.07309 0.03616 0.000001000.00000 101 D29 -0.04236 -0.00225 0.000001000.00000 102 D30 0.05198 -0.01762 0.000001000.00000 103 D31 0.04745 -0.03768 0.000001000.00000 104 D32 -0.04574 0.06853 0.000001000.00000 105 D33 0.01795 0.00074 0.000001000.00000 106 D34 0.01342 -0.01931 0.000001000.00000 107 D35 -0.07977 0.08690 0.000001000.00000 108 D36 0.06042 0.06335 0.000001000.00000 109 D37 0.05589 0.04329 0.000001000.00000 110 D38 -0.03730 0.14950 0.000001000.00000 111 D39 0.00919 0.01990 0.000001000.00000 112 D40 -0.04965 0.05266 0.000001000.00000 113 D41 0.11016 -0.05076 0.000001000.00000 114 D42 0.07979 -0.05516 0.000001000.00000 115 D43 -0.04518 0.10393 0.000001000.00000 116 D44 -0.07555 0.09953 0.000001000.00000 117 D45 -0.09307 -0.02361 0.000001000.00000 118 D46 -0.15190 0.00916 0.000001000.00000 119 D47 0.05912 -0.00441 0.000001000.00000 120 D48 0.00029 0.02835 0.000001000.00000 121 D49 0.04657 0.05922 0.000001000.00000 122 D50 0.10639 0.06446 0.000001000.00000 123 D51 -0.02989 -0.01584 0.000001000.00000 124 D52 -0.06077 -0.11107 0.000001000.00000 125 D53 -0.02220 0.21174 0.000001000.00000 126 D54 -0.01754 -0.04327 0.000001000.00000 127 D55 0.04228 -0.03803 0.000001000.00000 128 D56 -0.09400 -0.11833 0.000001000.00000 129 D57 -0.00984 -0.12934 0.000001000.00000 130 D58 0.02873 0.19347 0.000001000.00000 RFO step: Lambda0=2.459199799D-02 Lambda=-3.49960939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02992624 RMS(Int)= 0.00143648 Iteration 2 RMS(Cart)= 0.00098821 RMS(Int)= 0.00071001 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00071000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53270 0.01384 0.00000 -0.00967 -0.00974 2.52295 R2 4.49236 0.01329 0.00000 -0.00817 -0.00699 4.48537 R3 5.00452 0.01825 0.00000 0.03566 0.03563 5.04015 R4 7.57991 0.00188 0.00000 0.01805 0.01780 7.59771 R5 6.55062 0.01109 0.00000 0.08550 0.08516 6.63578 R6 4.04324 -0.00719 0.00000 -0.03053 -0.03045 4.01279 R7 2.62884 0.02189 0.00000 -0.01987 -0.01993 2.60891 R8 3.95804 -0.00641 0.00000 0.00380 0.00363 3.96167 R9 6.14288 0.00061 0.00000 0.07413 0.07430 6.21718 R10 3.78713 -0.01621 0.00000 0.11301 0.11356 3.90069 R11 6.37841 -0.01331 0.00000 0.00776 0.00816 6.38657 R12 5.04195 -0.01023 0.00000 -0.12022 -0.11944 4.92251 R13 6.60179 0.00217 0.00000 0.05555 0.05492 6.65671 R14 7.94850 0.00715 0.00000 0.14765 0.14514 8.09364 R15 2.70930 0.01400 0.00000 0.00596 0.00689 2.71619 R16 4.76379 0.00880 0.00000 0.05214 0.05220 4.81600 R17 2.05980 -0.01231 0.00000 0.01235 0.01255 2.07235 R18 2.01548 0.00041 0.00000 -0.00382 -0.00360 2.01188 R19 6.08037 -0.00148 0.00000 0.04898 0.04907 6.12945 R20 2.55885 -0.02243 0.00000 0.00955 0.01057 2.56942 R21 6.58246 -0.02486 0.00000 0.00595 0.00624 6.58870 R22 2.01530 0.00730 0.00000 -0.01684 -0.01702 1.99828 R23 5.19694 -0.00765 0.00000 -0.06542 -0.06578 5.13116 R24 4.81209 -0.01029 0.00000 -0.00909 -0.00849 4.80361 R25 2.01572 0.00390 0.00000 -0.01223 -0.01200 2.00372 R26 2.02127 -0.00275 0.00000 -0.00701 -0.00468 2.01659 A1 1.80647 -0.01021 0.00000 0.02390 0.02443 1.83090 A2 0.87190 0.04159 0.00000 0.01148 0.01153 0.88343 A3 0.84912 -0.00371 0.00000 0.02046 0.02050 0.86962 A4 1.20874 -0.00215 0.00000 0.01519 0.01523 1.22396 A5 0.44830 -0.00444 0.00000 -0.01725 -0.01739 0.43091 A6 0.89549 -0.00162 0.00000 0.00387 0.00426 0.89975 A7 1.79916 -0.00745 0.00000 0.02367 0.02413 1.82329 A8 0.86232 0.00640 0.00000 0.00822 0.00820 0.87052 A9 1.51777 -0.00262 0.00000 0.00189 0.00186 1.51963 A10 2.07493 0.00675 0.00000 -0.00754 -0.00705 2.06788 A11 2.58572 -0.01580 0.00000 -0.00794 -0.00859 2.57713 A12 1.50601 0.00386 0.00000 -0.01680 -0.01721 1.48880 A13 0.51079 -0.02253 0.00000 -0.00053 -0.00041 0.51038 A14 1.47471 -0.00376 0.00000 0.00529 0.00569 1.48039 A15 1.82813 0.00007 0.00000 -0.00547 -0.00595 1.82219 A16 0.37534 -0.00280 0.00000 0.01213 0.01198 0.38732 A17 0.94173 -0.02439 0.00000 -0.01659 -0.01720 0.92453 A18 1.26848 -0.00542 0.00000 -0.00380 -0.00377 1.26471 A19 0.97199 -0.00310 0.00000 0.02175 0.02181 0.99380 A20 1.64272 -0.00273 0.00000 -0.01443 -0.01477 1.62795 A21 1.58947 -0.00340 0.00000 0.00107 0.00022 1.58968 A22 0.59309 -0.02147 0.00000 -0.02564 -0.02614 0.56695 A23 0.43538 -0.00008 0.00000 -0.01792 -0.01812 0.41726 A24 1.91690 0.00217 0.00000 -0.02199 -0.02166 1.89524 A25 1.65041 0.00626 0.00000 0.02540 0.02570 1.67611 A26 0.69051 -0.00227 0.00000 -0.02452 -0.02426 0.66625 A27 2.08570 -0.00307 0.00000 -0.00756 -0.00757 2.07813 A28 2.05402 0.00952 0.00000 -0.00093 -0.00081 2.05321 A29 2.03188 0.00032 0.00000 0.02207 0.02210 2.05399 A30 1.32855 -0.00270 0.00000 0.00070 0.00067 1.32923 A31 1.89214 0.02043 0.00000 -0.00095 -0.00104 1.89110 A32 2.25113 -0.00179 0.00000 0.01482 0.01470 2.26583 A33 2.11324 0.00178 0.00000 0.00937 0.00971 2.12295 A34 0.65949 -0.00513 0.00000 0.01599 0.01576 0.67525 A35 2.05216 0.00047 0.00000 -0.00548 -0.00611 2.04605 A36 1.99953 0.00138 0.00000 0.00191 0.00214 2.00167 A37 2.07424 -0.00132 0.00000 0.00754 0.00714 2.08138 A38 1.68591 0.00406 0.00000 -0.00377 -0.00455 1.68136 A39 0.41206 -0.00986 0.00000 0.01296 0.01295 0.42501 A40 0.46262 -0.02151 0.00000 -0.03034 -0.03033 0.43229 A41 1.90581 -0.00177 0.00000 0.01414 0.01364 1.91945 A42 1.91486 -0.00859 0.00000 -0.02496 -0.02564 1.88923 A43 2.13456 -0.00542 0.00000 -0.00751 -0.01021 2.12435 A44 2.07988 0.00718 0.00000 -0.01771 -0.02105 2.05883 A45 0.72631 -0.02354 0.00000 -0.01812 -0.01750 0.70881 A46 2.00875 0.00206 0.00000 -0.02309 -0.02703 1.98172 D1 -1.12778 0.00090 0.00000 -0.01299 -0.01328 -1.14105 D2 0.29690 -0.00223 0.00000 -0.01532 -0.01534 0.28156 D3 0.36187 -0.00147 0.00000 -0.01846 -0.01840 0.34347 D4 0.35924 -0.01178 0.00000 0.03307 0.03280 0.39204 D5 -0.80544 0.01221 0.00000 -0.01240 -0.01245 -0.81789 D6 -0.80808 0.00189 0.00000 0.03913 0.03875 -0.76933 D7 -0.44915 0.00605 0.00000 -0.01628 -0.01639 -0.46554 D8 0.97553 0.00292 0.00000 -0.01861 -0.01845 0.95708 D9 -2.73645 -0.00229 0.00000 -0.01544 -0.01543 -2.75187 D10 -1.31176 -0.00542 0.00000 -0.01777 -0.01750 -1.32926 D11 -0.01583 0.00539 0.00000 0.01112 0.01130 -0.00453 D12 -2.18325 0.00743 0.00000 -0.02126 -0.02107 -2.20432 D13 2.11241 -0.00145 0.00000 -0.00890 -0.00949 2.10291 D14 -0.86708 -0.00246 0.00000 0.01276 0.01316 -0.85393 D15 -3.03450 -0.00042 0.00000 -0.01962 -0.01921 -3.05371 D16 1.26115 -0.00929 0.00000 -0.00727 -0.00763 1.25352 D17 0.44497 -0.00011 0.00000 -0.00400 -0.00387 0.44110 D18 -1.72245 0.00193 0.00000 -0.03638 -0.03624 -1.75869 D19 2.57321 -0.00695 0.00000 -0.02402 -0.02466 2.54855 D20 1.19009 -0.00967 0.00000 -0.00778 -0.00812 1.18197 D21 0.10318 0.00376 0.00000 0.00186 0.00120 0.10437 D22 -0.21228 0.00432 0.00000 -0.00697 -0.00642 -0.21870 D23 0.47903 0.00241 0.00000 -0.00095 -0.00107 0.47796 D24 0.83582 0.00544 0.00000 -0.00376 -0.00468 0.83114 D25 -1.95435 -0.02100 0.00000 0.04780 0.04792 -1.90644 D26 -3.04126 -0.00756 0.00000 0.05744 0.05723 -2.98403 D27 2.92647 -0.00700 0.00000 0.04861 0.04961 2.97608 D28 -0.96396 0.00123 0.00000 0.01417 0.01436 -0.94961 D29 -0.60717 0.00426 0.00000 0.01136 0.01074 -0.59643 D30 -0.07181 0.01652 0.00000 -0.00200 -0.00182 -0.07363 D31 -2.16995 0.01261 0.00000 -0.03153 -0.03127 -2.20122 D32 0.50749 -0.00314 0.00000 -0.00070 -0.00061 0.50688 D33 0.25957 0.01158 0.00000 0.00649 0.00654 0.26611 D34 -1.83857 0.00767 0.00000 -0.02303 -0.02291 -1.86148 D35 0.83886 -0.00808 0.00000 0.00779 0.00775 0.84661 D36 0.85096 -0.01015 0.00000 -0.01811 -0.01874 0.83222 D37 -1.24718 -0.01406 0.00000 -0.04763 -0.04818 -1.29537 D38 1.43025 -0.02981 0.00000 -0.01681 -0.01752 1.41273 D39 -1.14516 -0.01223 0.00000 -0.00190 -0.00220 -1.14736 D40 1.68008 -0.00921 0.00000 0.03973 0.03961 1.71969 D41 -0.74321 0.04542 0.00000 -0.00293 -0.00300 -0.74621 D42 0.84234 0.04255 0.00000 -0.00230 -0.00226 0.84008 D43 -3.09885 0.00128 0.00000 0.00982 0.00961 -3.08924 D44 -1.51329 -0.00159 0.00000 0.01046 0.01035 -1.50294 D45 0.70273 -0.00302 0.00000 0.02713 0.02719 0.72992 D46 -2.75522 0.00000 0.00000 0.06876 0.06900 -2.68622 D47 -1.51253 0.00013 0.00000 0.00882 0.00856 -1.50397 D48 1.31271 0.00315 0.00000 0.05045 0.05037 1.36307 D49 1.07672 -0.00010 0.00000 0.00642 0.00629 1.08301 D50 1.43516 -0.00827 0.00000 0.01113 0.01051 1.44567 D51 0.66269 0.01833 0.00000 0.03159 0.03148 0.69417 D52 -0.51106 0.00902 0.00000 -0.00243 -0.00177 -0.51283 D53 3.01378 -0.00323 0.00000 0.15079 0.15106 -3.11835 D54 0.33763 0.00531 0.00000 -0.01317 -0.01320 0.32443 D55 0.69607 -0.00286 0.00000 -0.00845 -0.00897 0.68709 D56 -0.07641 0.02374 0.00000 0.01201 0.01200 -0.06441 D57 2.95079 0.00563 0.00000 -0.04228 -0.04208 2.90872 D58 0.19245 -0.00661 0.00000 0.11094 0.11075 0.30320 Item Value Threshold Converged? Maximum Force 0.045423 0.000450 NO RMS Force 0.011817 0.000300 NO Maximum Displacement 0.191443 0.001800 NO RMS Displacement 0.030025 0.001200 NO Predicted change in Energy=-3.481129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173142 1.129724 0.170558 2 6 0 1.445076 -0.043577 -0.405529 3 6 0 1.058054 -1.200103 0.241507 4 6 0 -1.004506 -1.163225 0.169277 5 6 0 -1.419947 0.075776 -0.429266 6 6 0 -1.196162 1.271539 0.178020 7 1 0 1.276894 -2.132094 -0.336119 8 1 0 1.295060 -1.302128 1.259062 9 1 0 -1.172898 -2.085066 -0.400351 10 1 0 1.330998 2.117538 -0.342124 11 1 0 1.115623 1.207977 1.233087 12 1 0 -1.155300 -1.281712 1.216503 13 1 0 1.621967 -0.165297 -1.451364 14 1 0 -1.670983 0.056757 -1.456304 15 1 0 -1.148392 1.360375 1.233537 16 1 0 -1.548581 2.153521 -0.308476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335088 0.000000 3 C 2.333747 1.380578 0.000000 4 C 3.162242 2.753992 2.064154 0.000000 5 C 2.862640 2.867607 2.866757 1.437348 0.000000 6 C 2.373556 3.007690 3.345824 2.442312 1.359679 7 H 3.302567 2.096427 1.118101 2.529609 3.486591 8 H 2.667135 2.092205 1.049761 2.548515 3.481427 9 H 4.020537 3.319864 2.484409 1.096642 2.175111 10 H 1.124072 2.165052 3.379625 4.059497 3.426965 11 H 1.066958 2.088059 2.604879 3.353988 3.236419 12 H 3.511505 3.305439 2.419962 1.064641 2.149736 13 H 2.123478 1.067650 2.062677 3.243563 3.218080 14 H 3.447751 3.289988 3.451073 2.138939 1.057444 15 H 2.563717 3.373973 3.522581 2.742610 2.118691 16 H 2.947102 3.714653 4.282969 3.394860 2.085225 6 7 8 9 10 6 C 0.000000 7 H 4.238521 0.000000 8 H 3.741470 1.798271 0.000000 9 H 3.406150 2.451085 3.075298 0.000000 10 H 2.715291 4.249980 3.776136 4.892317 0.000000 11 H 2.541959 3.693845 2.516644 4.330078 1.831660 12 H 2.756665 3.008215 2.450815 1.805521 4.490645 13 H 3.558264 2.287168 2.957307 3.549846 2.554684 14 H 2.090973 3.838732 4.244666 2.439371 3.807901 15 H 1.060325 4.532458 3.613866 3.813300 3.033707 16 H 1.067132 5.133281 4.741833 4.256196 2.880001 11 12 13 14 15 11 H 0.000000 12 H 3.369854 0.000000 13 H 3.057539 4.009627 0.000000 14 H 4.040210 3.033368 3.300432 0.000000 15 H 2.269138 2.642151 4.148645 3.034430 0.000000 16 H 3.220008 3.779028 4.090903 2.393515 1.779617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804230 -1.406749 0.152146 2 6 0 -1.388188 -0.357651 -0.431677 3 6 0 -1.354322 0.860299 0.217513 4 6 0 0.635210 1.408777 0.176653 5 6 0 1.393493 0.338780 -0.411634 6 6 0 1.507935 -0.872202 0.195945 7 1 0 -1.819044 1.692981 -0.366286 8 1 0 -1.626171 0.889775 1.231036 9 1 0 0.544588 2.341311 -0.393251 10 1 0 -0.668147 -2.398195 -0.359764 11 1 0 -0.743306 -1.466877 1.215665 12 1 0 0.730141 1.563761 1.225666 13 1 0 -1.576147 -0.289638 -1.480449 14 1 0 1.644688 0.429381 -1.434805 15 1 0 1.470991 -0.972272 1.250891 16 1 0 2.103014 -1.617757 -0.282385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6549974 3.4821858 2.2969072 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7707686811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001452 0.000110 0.000618 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724305. 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) = -231.596677301 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033911280 0.053070798 -0.020434521 2 6 -0.004556442 0.027462499 -0.011197877 3 6 -0.035108767 -0.064324437 -0.027171038 4 6 0.037096956 -0.015364254 -0.013468926 5 6 0.015738676 0.003843560 0.028012039 6 6 -0.037523823 -0.021591887 -0.014775468 7 1 -0.006238838 0.017512779 0.018136719 8 1 -0.006094235 -0.001118551 0.023493257 9 1 -0.003304059 0.013251024 0.008296447 10 1 -0.003034702 -0.029896944 0.012119142 11 1 -0.006225045 -0.001749404 0.004704835 12 1 -0.002875069 -0.000053715 0.008550599 13 1 0.001454500 0.011751744 -0.006805149 14 1 -0.001430308 0.001490811 -0.013520649 15 1 0.009772262 -0.002899749 0.009724463 16 1 0.008417614 0.008615726 -0.005663871 ------------------------------------------------------------------- Cartesian Forces: Max 0.064324437 RMS 0.020305477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035396047 RMS 0.009915331 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08828 -0.05681 0.00643 0.01259 0.01697 Eigenvalues --- 0.01733 0.01848 0.01949 0.02177 0.02275 Eigenvalues --- 0.02390 0.02734 0.02927 0.03193 0.03414 Eigenvalues --- 0.03527 0.04053 0.04598 0.04997 0.05406 Eigenvalues --- 0.05761 0.06617 0.09164 0.09297 0.09660 Eigenvalues --- 0.12081 0.12693 0.14544 0.14867 0.15807 Eigenvalues --- 0.21003 0.23968 0.26967 0.29630 0.30734 Eigenvalues --- 0.33407 0.36039 0.40653 0.43265 0.48781 Eigenvalues --- 0.68862 1.564921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R14 D53 R5 R10 1 0.33847 0.32861 0.27773 0.24957 0.24861 D13 D58 R21 R3 R23 1 -0.20160 0.19165 -0.17732 0.17504 -0.16949 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.7241 Tangent TS vect // Eig F Eigenval 1 R1 0.02611 -0.03694 -0.01860 0.00643 2 R2 -0.35817 0.21270 0.05046 -0.05681 3 R3 0.21971 -0.18462 0.01274 -0.08828 4 R4 0.10682 -0.19367 0.00829 0.01259 5 R5 0.02443 0.08756 -0.00370 0.01697 6 R6 -0.12483 0.11552 -0.00132 0.01733 7 R7 0.00305 -0.02792 -0.00094 0.01848 8 R8 0.18551 -0.14729 -0.00171 0.01949 9 R9 -0.17884 0.29252 -0.00190 0.02177 10 R10 0.11554 0.07040 -0.00477 0.02275 11 R11 0.18183 -0.25821 -0.00292 0.02390 12 R12 0.10632 -0.05491 -0.00069 0.02734 13 R13 -0.10422 0.14346 0.00166 0.02927 14 R14 -0.16542 0.27273 0.00312 0.03193 15 R15 -0.13465 0.07288 -0.00248 0.03414 16 R16 -0.22069 0.19919 0.00208 0.03527 17 R17 -0.13828 0.07043 -0.00447 0.04053 18 R18 0.08576 -0.02760 -0.00102 0.04598 19 R19 0.20761 -0.08868 0.00028 0.04997 20 R20 0.00144 -0.00604 0.00162 0.05406 21 R21 -0.12521 0.18113 0.00509 0.05761 22 R22 0.17718 -0.02005 -0.00339 0.06617 23 R23 -0.19684 0.18589 -0.00052 0.09164 24 R24 -0.20732 0.21568 0.00196 0.09297 25 R25 0.16926 -0.01152 -0.00392 0.09660 26 R26 0.16258 -0.01156 0.01353 0.12081 27 A1 -0.02701 0.06401 0.00638 0.12693 28 A2 0.07632 0.02406 -0.00153 0.14544 29 A3 0.04090 -0.00007 0.00155 0.14867 30 A4 0.00480 0.02756 0.00634 0.15807 31 A5 0.04714 -0.03418 0.00012 0.21003 32 A6 0.00023 0.00848 -0.00914 0.23968 33 A7 -0.01373 0.02343 0.00192 0.26967 34 A8 -0.04318 0.05905 -0.00266 0.29630 35 A9 0.05645 -0.03083 0.00722 0.30734 36 A10 0.02236 -0.06064 -0.00425 0.33407 37 A11 -0.00688 0.01377 0.00457 0.36039 38 A12 0.02994 -0.04783 -0.01281 0.40653 39 A13 -0.02861 0.07624 -0.02019 0.43265 40 A14 0.01577 0.00754 -0.03091 0.48781 41 A15 0.00086 -0.01065 -0.06560 0.68862 42 A16 -0.03081 -0.01602 0.05670 1.56492 43 A17 0.01211 0.03372 0.000001000.00000 44 A18 -0.01959 0.03360 0.000001000.00000 45 A19 -0.07571 0.06606 0.000001000.00000 46 A20 0.00485 -0.00188 0.000001000.00000 47 A21 -0.00788 0.01271 0.000001000.00000 48 A22 0.04445 0.05393 0.000001000.00000 49 A23 0.05147 -0.02515 0.000001000.00000 50 A24 -0.09659 0.04182 0.000001000.00000 51 A25 -0.05683 0.04909 0.000001000.00000 52 A26 -0.00528 0.00619 0.000001000.00000 53 A27 -0.03238 -0.00418 0.000001000.00000 54 A28 0.02120 -0.02066 0.000001000.00000 55 A29 0.05732 -0.00005 0.000001000.00000 56 A30 -0.11898 0.07406 0.000001000.00000 57 A31 0.09869 -0.05087 0.000001000.00000 58 A32 -0.08970 0.10444 0.000001000.00000 59 A33 0.01765 0.00666 0.000001000.00000 60 A34 0.06387 -0.00817 0.000001000.00000 61 A35 0.00851 -0.02043 0.000001000.00000 62 A36 -0.02695 0.01629 0.000001000.00000 63 A37 -0.03891 0.03712 0.000001000.00000 64 A38 0.09427 -0.07244 0.000001000.00000 65 A39 0.05232 -0.02415 0.000001000.00000 66 A40 0.05397 -0.01544 0.000001000.00000 67 A41 0.11458 -0.14156 0.000001000.00000 68 A42 0.09162 -0.04689 0.000001000.00000 69 A43 -0.03924 0.03659 0.000001000.00000 70 A44 0.03814 -0.04863 0.000001000.00000 71 A45 0.09897 -0.00702 0.000001000.00000 72 A46 -0.01739 -0.01160 0.000001000.00000 73 D1 -0.00782 -0.01468 0.000001000.00000 74 D2 0.02344 -0.02289 0.000001000.00000 75 D3 -0.11102 0.02954 0.000001000.00000 76 D4 -0.09880 0.07182 0.000001000.00000 77 D5 0.01460 -0.04027 0.000001000.00000 78 D6 0.02682 0.00201 0.000001000.00000 79 D7 0.02129 -0.03709 0.000001000.00000 80 D8 0.05254 -0.04531 0.000001000.00000 81 D9 -0.04182 0.07388 0.000001000.00000 82 D10 -0.01057 0.06566 0.000001000.00000 83 D11 0.03722 -0.00944 0.000001000.00000 84 D12 0.03916 0.16446 0.000001000.00000 85 D13 -0.01376 0.06192 0.000001000.00000 86 D14 -0.00584 0.01870 0.000001000.00000 87 D15 -0.00391 0.19259 0.000001000.00000 88 D16 -0.05682 0.09006 0.000001000.00000 89 D17 0.08385 -0.04037 0.000001000.00000 90 D18 0.08579 0.13353 0.000001000.00000 91 D19 0.03288 0.03099 0.000001000.00000 92 D20 -0.02247 0.02619 0.000001000.00000 93 D21 0.01459 0.02668 0.000001000.00000 94 D22 -0.01616 -0.01227 0.000001000.00000 95 D23 -0.03168 -0.00281 0.000001000.00000 96 D24 -0.00065 -0.01782 0.000001000.00000 97 D25 -0.00579 0.06408 0.000001000.00000 98 D26 0.03128 0.06458 0.000001000.00000 99 D27 0.00052 0.02563 0.000001000.00000 100 D28 -0.07118 0.03768 0.000001000.00000 101 D29 -0.04014 0.02267 0.000001000.00000 102 D30 0.05156 -0.08801 0.000001000.00000 103 D31 0.04663 -0.12460 0.000001000.00000 104 D32 -0.04794 0.03319 0.000001000.00000 105 D33 0.01792 -0.10202 0.000001000.00000 106 D34 0.01299 -0.13861 0.000001000.00000 107 D35 -0.08158 0.01918 0.000001000.00000 108 D36 0.06164 -0.04683 0.000001000.00000 109 D37 0.05671 -0.08342 0.000001000.00000 110 D38 -0.03786 0.07436 0.000001000.00000 111 D39 0.00940 0.01537 0.000001000.00000 112 D40 -0.04895 0.11661 0.000001000.00000 113 D41 0.10897 -0.00458 0.000001000.00000 114 D42 0.07920 0.01011 0.000001000.00000 115 D43 -0.04597 0.11436 0.000001000.00000 116 D44 -0.07574 0.12904 0.000001000.00000 117 D45 -0.09492 0.10382 0.000001000.00000 118 D46 -0.15328 0.20506 0.000001000.00000 119 D47 0.05749 -0.04960 0.000001000.00000 120 D48 -0.00086 0.05163 0.000001000.00000 121 D49 0.04624 -0.02409 0.000001000.00000 122 D50 0.10644 -0.01585 0.000001000.00000 123 D51 -0.02648 0.01335 0.000001000.00000 124 D52 -0.06259 0.04230 0.000001000.00000 125 D53 -0.01967 0.09621 0.000001000.00000 126 D54 -0.01805 -0.02130 0.000001000.00000 127 D55 0.04215 -0.01306 0.000001000.00000 128 D56 -0.09077 0.01614 0.000001000.00000 129 D57 -0.01056 -0.05204 0.000001000.00000 130 D58 0.03237 0.00187 0.000001000.00000 RFO step: Lambda0=2.209426425D-02 Lambda=-8.27693058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.02888902 RMS(Int)= 0.00058323 Iteration 2 RMS(Cart)= 0.00048845 RMS(Int)= 0.00027448 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00027448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52295 0.00627 0.00000 -0.01192 -0.01173 2.51122 R2 4.48537 0.01513 0.00000 0.11802 0.11801 4.60338 R3 5.04015 0.01124 0.00000 -0.01841 -0.01831 5.02184 R4 7.59771 -0.00306 0.00000 -0.06621 -0.06697 7.53074 R5 6.63578 0.01081 0.00000 0.07178 0.07157 6.70736 R6 4.01279 -0.00047 0.00000 0.02076 0.02096 4.03375 R7 2.60891 0.03540 0.00000 0.03639 0.03651 2.64543 R8 3.96167 -0.00575 0.00000 -0.04293 -0.04273 3.91895 R9 6.21718 0.00051 0.00000 0.12186 0.12189 6.33906 R10 3.90069 -0.02013 0.00000 -0.01299 -0.01292 3.88777 R11 6.38657 -0.02341 0.00000 -0.04024 -0.04052 6.34605 R12 4.92251 0.02160 0.00000 -0.02805 -0.02801 4.89450 R13 6.65671 -0.00018 0.00000 0.04213 0.04253 6.69924 R14 8.09364 0.00718 0.00000 0.13934 0.13870 8.23234 R15 2.71619 0.00414 0.00000 0.02353 0.02412 2.74032 R16 4.81600 0.00287 0.00000 0.01239 0.01229 4.82828 R17 2.07235 -0.01276 0.00000 -0.01277 -0.01212 2.06023 R18 2.01188 -0.00042 0.00000 0.00820 0.00838 2.02026 R19 6.12945 0.01101 0.00000 0.01590 0.01566 6.14510 R20 2.56942 -0.02128 0.00000 -0.02279 -0.02227 2.54715 R21 6.58870 -0.02669 0.00000 -0.00985 -0.00966 6.57904 R22 1.99828 0.01199 0.00000 0.01993 0.01998 2.01826 R23 5.13116 -0.00795 0.00000 0.06554 0.06605 5.19721 R24 4.80361 -0.00457 0.00000 0.05550 0.05556 4.85916 R25 2.00372 0.01002 0.00000 0.01876 0.01867 2.02239 R26 2.01659 0.00006 0.00000 0.01737 0.01795 2.03454 A1 1.83090 -0.00993 0.00000 0.00412 0.00389 1.83479 A2 0.88343 0.02639 0.00000 0.00973 0.01005 0.89348 A3 0.86962 -0.00570 0.00000 -0.00633 -0.00619 0.86343 A4 1.22396 -0.00602 0.00000 -0.00225 -0.00241 1.22155 A5 0.43091 0.00985 0.00000 0.01867 0.01895 0.44986 A6 0.89975 -0.00430 0.00000 -0.00074 -0.00083 0.89891 A7 1.82329 -0.00853 0.00000 -0.00650 -0.00701 1.81628 A8 0.87052 0.00420 0.00000 0.01032 0.01055 0.88107 A9 1.51963 0.00141 0.00000 0.00272 0.00240 1.52203 A10 2.06788 0.00907 0.00000 -0.00746 -0.00744 2.06045 A11 2.57713 -0.01289 0.00000 -0.03139 -0.03146 2.54568 A12 1.48880 0.00341 0.00000 -0.00598 -0.00570 1.48310 A13 0.51038 -0.02245 0.00000 -0.02407 -0.02416 0.48623 A14 1.48039 -0.00193 0.00000 -0.00396 -0.00429 1.47610 A15 1.82219 -0.00579 0.00000 -0.00741 -0.00754 1.81464 A16 0.38732 -0.00252 0.00000 -0.00852 -0.00811 0.37921 A17 0.92453 -0.00337 0.00000 0.00770 0.00781 0.93234 A18 1.26471 -0.00420 0.00000 0.00405 0.00383 1.26853 A19 0.99380 -0.00461 0.00000 0.02044 0.02034 1.01414 A20 1.62795 -0.00518 0.00000 -0.00970 -0.01008 1.61787 A21 1.58968 -0.00969 0.00000 -0.00827 -0.00844 1.58124 A22 0.56695 -0.00216 0.00000 0.01863 0.01846 0.58541 A23 0.41726 0.00106 0.00000 -0.00834 -0.00831 0.40894 A24 1.89524 0.00825 0.00000 0.02750 0.02740 1.92264 A25 1.67611 -0.00248 0.00000 0.01552 0.01525 1.69136 A26 0.66625 0.01094 0.00000 0.02417 0.02448 0.69073 A27 2.07813 -0.00320 0.00000 0.00868 0.00841 2.08654 A28 2.05321 0.00776 0.00000 -0.01791 -0.01772 2.03550 A29 2.05399 -0.00020 0.00000 -0.00110 -0.00157 2.05242 A30 1.32923 -0.00599 0.00000 0.01209 0.01176 1.34098 A31 1.89110 0.01492 0.00000 -0.00111 -0.00102 1.89008 A32 2.26583 0.00276 0.00000 0.04682 0.04695 2.31277 A33 2.12295 0.00131 0.00000 0.01461 0.01445 2.13740 A34 0.67525 -0.00809 0.00000 -0.02799 -0.02731 0.64794 A35 2.04605 0.00012 0.00000 -0.00564 -0.00574 2.04030 A36 2.00167 -0.00025 0.00000 0.00931 0.00902 2.01069 A37 2.08138 -0.00076 0.00000 0.00070 0.00022 2.08160 A38 1.68136 0.00241 0.00000 -0.02541 -0.02528 1.65608 A39 0.42501 -0.01575 0.00000 -0.01124 -0.01106 0.41396 A40 0.43229 0.00465 0.00000 -0.00237 -0.00224 0.43005 A41 1.91945 -0.00621 0.00000 -0.04749 -0.04708 1.87237 A42 1.88923 -0.00120 0.00000 -0.03106 -0.03089 1.85834 A43 2.12435 -0.00273 0.00000 0.00928 0.00885 2.13319 A44 2.05883 0.00864 0.00000 0.00604 0.00622 2.06504 A45 0.70881 -0.00516 0.00000 0.00561 0.00520 0.71401 A46 1.98172 0.00252 0.00000 -0.00950 -0.00939 1.97233 D1 -1.14105 0.00651 0.00000 0.00096 0.00102 -1.14003 D2 0.28156 0.00471 0.00000 -0.00572 -0.00583 0.27573 D3 0.34347 0.00006 0.00000 0.00025 0.00017 0.34364 D4 0.39204 -0.01170 0.00000 -0.00515 -0.00499 0.38705 D5 -0.81789 0.00601 0.00000 -0.01216 -0.01215 -0.83005 D6 -0.76933 -0.00575 0.00000 -0.01757 -0.01731 -0.78663 D7 -0.46554 0.00434 0.00000 -0.00577 -0.00585 -0.47139 D8 0.95708 0.00254 0.00000 -0.01246 -0.01271 0.94437 D9 -2.75187 0.00370 0.00000 0.02214 0.02186 -2.73001 D10 -1.32926 0.00190 0.00000 0.01546 0.01501 -1.31425 D11 -0.00453 -0.00498 0.00000 -0.00038 -0.00055 -0.00508 D12 -2.20432 -0.00411 0.00000 0.05039 0.05023 -2.15409 D13 2.10291 -0.01950 0.00000 -0.01767 -0.01784 2.08507 D14 -0.85393 -0.00332 0.00000 0.00943 0.00941 -0.84451 D15 -3.05371 -0.00246 0.00000 0.06021 0.06019 -2.99352 D16 1.25352 -0.01784 0.00000 -0.00786 -0.00788 1.24564 D17 0.44110 0.00416 0.00000 0.01862 0.01856 0.45967 D18 -1.75869 0.00502 0.00000 0.06940 0.06934 -1.68934 D19 2.54855 -0.01036 0.00000 0.00133 0.00127 2.54982 D20 1.18197 -0.00495 0.00000 0.00950 0.00941 1.19138 D21 0.10437 -0.00173 0.00000 0.03162 0.03216 0.13654 D22 -0.21870 0.00440 0.00000 0.01134 0.01138 -0.20733 D23 0.47796 0.00030 0.00000 0.00123 0.00136 0.47932 D24 0.83114 0.00222 0.00000 0.00227 0.00224 0.83338 D25 -1.90644 -0.01461 0.00000 0.00851 0.00837 -1.89806 D26 -2.98403 -0.01140 0.00000 0.03062 0.03112 -2.95291 D27 2.97608 -0.00526 0.00000 0.01035 0.01034 2.98642 D28 -0.94961 -0.00100 0.00000 0.00906 0.00902 -0.94059 D29 -0.59643 0.00092 0.00000 0.01010 0.00990 -0.58653 D30 -0.07363 0.00741 0.00000 -0.02569 -0.02564 -0.09928 D31 -2.20122 0.00602 0.00000 -0.04082 -0.04112 -2.24233 D32 0.50688 -0.00613 0.00000 -0.00533 -0.00562 0.50126 D33 0.26611 0.00451 0.00000 -0.03747 -0.03717 0.22894 D34 -1.86148 0.00312 0.00000 -0.05260 -0.05264 -1.91412 D35 0.84661 -0.00903 0.00000 -0.01711 -0.01714 0.82947 D36 0.83222 0.00188 0.00000 -0.01888 -0.01873 0.81349 D37 -1.29537 0.00049 0.00000 -0.03401 -0.03420 -1.32957 D38 1.41273 -0.01165 0.00000 0.00148 0.00129 1.41402 D39 -1.14736 -0.00709 0.00000 0.00433 0.00450 -1.14285 D40 1.71969 -0.00451 0.00000 0.04384 0.04400 1.76368 D41 -0.74621 0.03247 0.00000 0.01332 0.01351 -0.73270 D42 0.84008 0.02560 0.00000 -0.00560 -0.00618 0.83390 D43 -3.08924 0.00102 0.00000 0.02721 0.02725 -3.06199 D44 -1.50294 -0.00585 0.00000 0.00829 0.00755 -1.49538 D45 0.72992 -0.00485 0.00000 0.04111 0.04117 0.77109 D46 -2.68622 -0.00228 0.00000 0.08061 0.08067 -2.60555 D47 -1.50397 -0.00513 0.00000 -0.01758 -0.01761 -1.52158 D48 1.36307 -0.00256 0.00000 0.02193 0.02189 1.38496 D49 1.08301 0.00409 0.00000 -0.01293 -0.01255 1.07046 D50 1.44567 -0.00973 0.00000 -0.01489 -0.01468 1.43099 D51 0.69417 -0.00342 0.00000 -0.01084 -0.01074 0.68344 D52 -0.51283 0.00883 0.00000 0.03873 0.03904 -0.47379 D53 -3.11835 -0.00969 0.00000 0.02941 0.02975 -3.08860 D54 0.32443 0.01367 0.00000 0.01586 0.01580 0.34023 D55 0.68709 -0.00015 0.00000 0.01391 0.01366 0.70076 D56 -0.06441 0.00616 0.00000 0.01795 0.01761 -0.04680 D57 2.90872 0.00607 0.00000 -0.00064 -0.00052 2.90820 D58 0.30320 -0.01246 0.00000 -0.00996 -0.00981 0.29339 Item Value Threshold Converged? Maximum Force 0.035396 0.000450 NO RMS Force 0.009915 0.000300 NO Maximum Displacement 0.136291 0.001800 NO RMS Displacement 0.028895 0.001200 NO Predicted change in Energy=-9.641371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205003 1.117343 0.170055 2 6 0 1.470758 -0.051954 -0.402693 3 6 0 1.066936 -1.216811 0.260449 4 6 0 -0.987129 -1.158573 0.160490 5 6 0 -1.423672 0.094321 -0.424757 6 6 0 -1.225351 1.282917 0.179164 7 1 0 1.265565 -2.111651 -0.275188 8 1 0 1.305999 -1.295582 1.278930 9 1 0 -1.127277 -2.055151 -0.443743 10 1 0 1.349719 2.066511 -0.385489 11 1 0 1.114274 1.180004 1.240975 12 1 0 -1.170904 -1.308858 1.202875 13 1 0 1.631848 -0.158385 -1.487266 14 1 0 -1.712723 0.072726 -1.452690 15 1 0 -1.142297 1.376133 1.242061 16 1 0 -1.620703 2.167015 -0.291155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328880 0.000000 3 C 2.339980 1.399901 0.000000 4 C 3.159957 2.753722 2.057319 0.000000 5 C 2.882760 2.898207 2.896843 1.450113 0.000000 6 C 2.436005 3.064219 3.392614 2.453156 1.347892 7 H 3.260109 2.073816 1.061649 2.484513 3.481476 8 H 2.657445 2.098003 1.049123 2.555017 3.505065 9 H 3.985097 3.280895 2.452197 1.090226 2.169894 10 H 1.109275 2.121989 3.358185 4.019965 3.403347 11 H 1.076581 2.084813 2.590057 3.324497 3.224056 12 H 3.549381 3.337070 2.429931 1.069077 2.163790 13 H 2.134571 1.101624 2.119881 3.251847 3.244840 14 H 3.498235 3.354487 3.510591 2.155211 1.068018 15 H 2.593450 3.401867 3.545085 2.760182 2.121437 16 H 3.049449 3.807019 4.356368 3.415397 2.086320 6 7 8 9 10 6 C 0.000000 7 H 4.234878 0.000000 8 H 3.777020 1.755815 0.000000 9 H 3.397106 2.399437 3.076586 0.000000 10 H 2.750244 4.180464 3.751783 4.809054 0.000000 11 H 2.571358 3.627207 2.483289 4.281245 1.867274 12 H 2.787157 2.960664 2.478106 1.808372 4.502172 13 H 3.608036 2.327776 3.008527 3.507054 2.498734 14 H 2.089267 3.876624 4.294961 2.426640 3.806921 15 H 1.070204 4.501609 3.624027 3.823071 3.055435 16 H 1.076630 5.161180 4.797951 4.253638 2.973619 11 12 13 14 15 11 H 0.000000 12 H 3.379042 0.000000 13 H 3.082607 4.051649 0.000000 14 H 4.058793 3.042099 3.352724 0.000000 15 H 2.265078 2.685429 4.183282 3.047283 0.000000 16 H 3.286596 3.810005 4.173398 2.396597 1.790284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803761 -1.419141 0.152581 2 6 0 -1.400395 -0.387114 -0.434675 3 6 0 -1.381389 0.847255 0.225396 4 6 0 0.595230 1.414243 0.161630 5 6 0 1.402091 0.350997 -0.405211 6 6 0 1.561820 -0.840034 0.205315 7 1 0 -1.831595 1.638204 -0.321243 8 1 0 -1.652533 0.852773 1.238860 9 1 0 0.468588 2.309365 -0.447722 10 1 0 -0.643331 -2.369106 -0.397256 11 1 0 -0.718827 -1.448257 1.225411 12 1 0 0.704822 1.616178 1.205726 13 1 0 -1.565372 -0.337661 -1.522752 14 1 0 1.690624 0.456249 -1.428116 15 1 0 1.490592 -0.950979 1.267368 16 1 0 2.215459 -1.564002 -0.250489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6707826 3.3944880 2.2655447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8561389810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002396 0.001065 -0.009463 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724250. 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) = -231.601281531 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035872224 0.041971606 -0.016200310 2 6 -0.008164651 0.017363250 -0.027021172 3 6 -0.047261744 -0.022599741 -0.016918876 4 6 0.045829619 -0.012285428 -0.008956644 5 6 0.014909099 -0.001395729 0.017375870 6 6 -0.042411087 -0.010918249 -0.004991909 7 1 0.001371575 -0.014105861 -0.001364229 8 1 -0.004930760 -0.000580613 0.024105630 9 1 -0.006669326 0.008574577 0.007634371 10 1 -0.002615557 -0.018719149 0.015850452 11 1 -0.004544163 0.002353662 -0.004036923 12 1 -0.003301774 -0.000143156 0.004833965 13 1 -0.000517669 0.009657137 0.017350485 14 1 0.000896203 0.001451205 -0.005630690 15 1 0.010372994 -0.003643661 0.001544978 16 1 0.011165017 0.003020149 -0.003574999 ------------------------------------------------------------------- Cartesian Forces: Max 0.047261744 RMS 0.017445942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034344940 RMS 0.007750737 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07585 -0.05419 0.00675 0.01516 0.01734 Eigenvalues --- 0.01852 0.01915 0.02028 0.02206 0.02284 Eigenvalues --- 0.02516 0.02768 0.03183 0.03391 0.03578 Eigenvalues --- 0.03703 0.04278 0.04694 0.05047 0.05595 Eigenvalues --- 0.06495 0.07350 0.09156 0.09553 0.10366 Eigenvalues --- 0.12318 0.14323 0.14662 0.14886 0.19570 Eigenvalues --- 0.23798 0.24717 0.27130 0.29481 0.30846 Eigenvalues --- 0.33516 0.36170 0.41202 0.45281 0.51044 Eigenvalues --- 0.68806 1.569481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D53 D58 R23 R14 1 0.37863 0.33278 0.24189 -0.23452 0.22018 R19 D25 R5 D26 R2 1 0.20614 0.19262 0.18799 0.16572 -0.16423 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.5917 Tangent TS vect // Eig F Eigenval 1 R1 0.03675 -0.00442 0.01354 -0.05419 2 R2 -0.35960 0.35792 -0.02972 -0.07585 3 R3 0.22269 -0.13380 -0.01313 0.00675 4 R4 0.10717 -0.11950 0.01182 0.01516 5 R5 0.02286 0.19274 0.00018 0.01734 6 R6 -0.12418 -0.11204 0.00129 0.01852 7 R7 -0.00119 0.05739 0.00785 0.01915 8 R8 0.19913 0.09098 0.01161 0.02028 9 R9 -0.17536 0.26903 -0.00710 0.02206 10 R10 0.11516 -0.15328 -0.00700 0.02284 11 R11 0.18213 -0.12430 -0.00916 0.02516 12 R12 0.09528 -0.07231 -0.00250 0.02768 13 R13 -0.11103 0.05960 0.00215 0.03183 14 R14 -0.16039 0.25141 0.00479 0.03391 15 R15 -0.13556 0.07377 0.00340 0.03578 16 R16 -0.22297 0.05651 0.00839 0.03703 17 R17 -0.14294 -0.00596 0.00627 0.04278 18 R18 0.08465 0.00460 0.00480 0.04694 19 R19 0.20603 -0.13426 0.00414 0.05047 20 R20 0.00015 -0.03308 0.00074 0.05595 21 R21 -0.13277 0.19188 -0.00148 0.06495 22 R22 0.17590 0.02720 0.00730 0.07350 23 R23 -0.19725 0.19122 0.00088 0.09156 24 R24 -0.20850 0.11701 0.00114 0.09553 25 R25 0.17597 0.01633 -0.00022 0.10366 26 R26 0.15991 0.03076 -0.00455 0.12318 27 A1 -0.02634 -0.00133 -0.00374 0.14323 28 A2 0.07726 0.02630 -0.00227 0.14662 29 A3 0.03816 -0.01628 0.00121 0.14886 30 A4 0.00332 -0.00297 -0.00078 0.19570 31 A5 0.05012 -0.05188 -0.01521 0.23798 32 A6 -0.00373 0.00020 -0.00043 0.24717 33 A7 -0.00994 0.01287 0.01768 0.27130 34 A8 -0.04467 0.03240 0.00083 0.29481 35 A9 0.05819 -0.03229 -0.00523 0.30846 36 A10 0.02494 -0.06928 -0.00622 0.33516 37 A11 -0.02156 0.02980 0.00422 0.36170 38 A12 0.02619 0.00096 -0.00392 0.41202 39 A13 -0.04596 0.09887 0.00933 0.45281 40 A14 0.02146 -0.03672 -0.01949 0.51044 41 A15 -0.00239 0.02647 -0.04346 0.68806 42 A16 -0.03119 0.01033 0.05248 1.56948 43 A17 -0.00538 -0.00066 0.000001000.00000 44 A18 -0.01370 0.03815 0.000001000.00000 45 A19 -0.07399 0.08146 0.000001000.00000 46 A20 0.00192 -0.00097 0.000001000.00000 47 A21 -0.00187 0.01217 0.000001000.00000 48 A22 0.02872 0.00124 0.000001000.00000 49 A23 0.05121 -0.01898 0.000001000.00000 50 A24 -0.09097 0.06409 0.000001000.00000 51 A25 -0.05491 0.08047 0.000001000.00000 52 A26 -0.00438 -0.00423 0.000001000.00000 53 A27 -0.03153 0.02062 0.000001000.00000 54 A28 0.02484 -0.04225 0.000001000.00000 55 A29 0.05911 -0.01193 0.000001000.00000 56 A30 -0.11656 0.07755 0.000001000.00000 57 A31 0.10001 0.01146 0.000001000.00000 58 A32 -0.08837 0.10346 0.000001000.00000 59 A33 0.00494 0.03794 0.000001000.00000 60 A34 0.05014 -0.04268 0.000001000.00000 61 A35 0.01160 -0.00313 0.000001000.00000 62 A36 -0.03206 0.09906 0.000001000.00000 63 A37 -0.02776 -0.01197 0.000001000.00000 64 A38 0.09343 -0.08722 0.000001000.00000 65 A39 0.05049 -0.01482 0.000001000.00000 66 A40 0.03652 -0.05694 0.000001000.00000 67 A41 0.10649 -0.13529 0.000001000.00000 68 A42 0.09127 -0.09134 0.000001000.00000 69 A43 -0.03840 0.04823 0.000001000.00000 70 A44 0.03576 0.02148 0.000001000.00000 71 A45 0.08242 -0.03824 0.000001000.00000 72 A46 -0.01693 -0.01999 0.000001000.00000 73 D1 -0.00327 -0.00567 0.000001000.00000 74 D2 0.03151 -0.03529 0.000001000.00000 75 D3 -0.11306 0.04317 0.000001000.00000 76 D4 -0.10362 0.04285 0.000001000.00000 77 D5 0.01518 0.00457 0.000001000.00000 78 D6 0.02462 0.00425 0.000001000.00000 79 D7 0.01901 -0.00681 0.000001000.00000 80 D8 0.05379 -0.03644 0.000001000.00000 81 D9 -0.04630 -0.02621 0.000001000.00000 82 D10 -0.01151 -0.05584 0.000001000.00000 83 D11 0.02166 0.03071 0.000001000.00000 84 D12 0.03728 0.16292 0.000001000.00000 85 D13 -0.00764 0.06796 0.000001000.00000 86 D14 -0.01442 0.03370 0.000001000.00000 87 D15 0.00120 0.16592 0.000001000.00000 88 D16 -0.04372 0.07095 0.000001000.00000 89 D17 0.07204 -0.02174 0.000001000.00000 90 D18 0.08766 0.11047 0.000001000.00000 91 D19 0.04274 0.01551 0.000001000.00000 92 D20 -0.02290 0.05027 0.000001000.00000 93 D21 0.01704 0.11582 0.000001000.00000 94 D22 -0.02032 0.05575 0.000001000.00000 95 D23 -0.03381 0.01584 0.000001000.00000 96 D24 -0.00634 0.01657 0.000001000.00000 97 D25 -0.00536 0.03783 0.000001000.00000 98 D26 0.03458 0.10338 0.000001000.00000 99 D27 -0.00278 0.04332 0.000001000.00000 100 D28 -0.07131 0.02279 0.000001000.00000 101 D29 -0.04384 0.02352 0.000001000.00000 102 D30 0.05360 -0.08507 0.000001000.00000 103 D31 0.04962 -0.13739 0.000001000.00000 104 D32 -0.04931 -0.04342 0.000001000.00000 105 D33 0.01926 -0.08891 0.000001000.00000 106 D34 0.01528 -0.14123 0.000001000.00000 107 D35 -0.08365 -0.04726 0.000001000.00000 108 D36 0.04782 -0.08677 0.000001000.00000 109 D37 0.04384 -0.13909 0.000001000.00000 110 D38 -0.05509 -0.04512 0.000001000.00000 111 D39 0.00196 -0.00217 0.000001000.00000 112 D40 -0.05607 0.10651 0.000001000.00000 113 D41 0.11033 -0.00821 0.000001000.00000 114 D42 0.07900 0.09019 0.000001000.00000 115 D43 -0.05038 0.00026 0.000001000.00000 116 D44 -0.08170 0.09867 0.000001000.00000 117 D45 -0.09595 0.13689 0.000001000.00000 118 D46 -0.15399 0.24557 0.000001000.00000 119 D47 0.05301 -0.01711 0.000001000.00000 120 D48 -0.00503 0.09157 0.000001000.00000 121 D49 0.05294 -0.04001 0.000001000.00000 122 D50 0.11260 -0.03606 0.000001000.00000 123 D51 0.00266 0.03027 0.000001000.00000 124 D52 -0.06865 0.13498 0.000001000.00000 125 D53 -0.02223 0.03334 0.000001000.00000 126 D54 0.00726 -0.03164 0.000001000.00000 127 D55 0.06692 -0.02770 0.000001000.00000 128 D56 -0.04302 0.03864 0.000001000.00000 129 D57 -0.01450 0.02248 0.000001000.00000 130 D58 0.03192 -0.07916 0.000001000.00000 RFO step: Lambda0=3.194569060D-03 Lambda=-8.80210400D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.02920755 RMS(Int)= 0.00137900 Iteration 2 RMS(Cart)= 0.00077652 RMS(Int)= 0.00086865 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00086865 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51122 0.01490 0.00000 0.01320 0.01355 2.52477 R2 4.60338 0.01411 0.00000 0.03211 0.03384 4.63722 R3 5.02184 0.01092 0.00000 0.02885 0.02894 5.05079 R4 7.53074 0.00297 0.00000 0.02391 0.02344 7.55418 R5 6.70736 0.00940 0.00000 -0.05360 -0.05372 6.65363 R6 4.03375 -0.01210 0.00000 -0.03275 -0.03273 4.00102 R7 2.64543 0.02016 0.00000 0.03636 0.03656 2.68199 R8 3.91895 0.01139 0.00000 0.01646 0.01681 3.93575 R9 6.33906 -0.00462 0.00000 -0.07907 -0.07914 6.25992 R10 3.88777 -0.02381 0.00000 -0.14684 -0.14536 3.74241 R11 6.34605 -0.01589 0.00000 0.06963 0.07012 6.41617 R12 4.89450 0.01326 0.00000 0.01677 0.01691 4.91141 R13 6.69924 -0.00327 0.00000 -0.06028 -0.06111 6.63813 R14 8.23234 -0.00182 0.00000 -0.10280 -0.10412 8.12823 R15 2.74032 0.00056 0.00000 -0.00216 -0.00121 2.73910 R16 4.82828 0.00266 0.00000 -0.04912 -0.04961 4.77867 R17 2.06023 -0.01276 0.00000 -0.03412 -0.03365 2.02658 R18 2.02026 -0.00151 0.00000 0.01855 0.01895 2.03922 R19 6.14510 -0.00291 0.00000 -0.03841 -0.03813 6.10697 R20 2.54715 -0.01065 0.00000 -0.02093 -0.02020 2.52694 R21 6.57904 -0.00551 0.00000 -0.07712 -0.07785 6.50119 R22 2.01826 0.00809 0.00000 0.02949 0.02929 2.04755 R23 5.19721 -0.00585 0.00000 0.03561 0.03499 5.23219 R24 4.85916 -0.00505 0.00000 -0.04186 -0.04188 4.81728 R25 2.02239 0.00291 0.00000 0.02163 0.02199 2.04438 R26 2.03454 0.00156 0.00000 0.01759 0.01876 2.05330 A1 1.83479 -0.00923 0.00000 -0.04157 -0.04141 1.79338 A2 0.89348 0.02438 0.00000 0.00038 0.00012 0.89360 A3 0.86343 -0.00414 0.00000 -0.01873 -0.01880 0.84463 A4 1.22155 -0.00423 0.00000 -0.01639 -0.01645 1.20510 A5 0.44986 -0.00121 0.00000 0.01124 0.01132 0.46118 A6 0.89891 -0.00349 0.00000 -0.00503 -0.00477 0.89414 A7 1.81628 -0.00436 0.00000 -0.02874 -0.02851 1.78778 A8 0.88107 0.00380 0.00000 -0.01078 -0.01085 0.87022 A9 1.52203 -0.00208 0.00000 0.00461 0.00440 1.52643 A10 2.06045 0.00139 0.00000 0.01589 0.01634 2.07679 A11 2.54568 -0.00037 0.00000 -0.02331 -0.02333 2.52234 A12 1.48310 0.00383 0.00000 0.03263 0.03260 1.51570 A13 0.48623 -0.00207 0.00000 -0.04209 -0.04051 0.44572 A14 1.47610 -0.00425 0.00000 -0.01777 -0.01688 1.45922 A15 1.81464 0.00139 0.00000 0.01594 0.01483 1.82948 A16 0.37921 0.00323 0.00000 -0.00093 -0.00100 0.37821 A17 0.93234 -0.00291 0.00000 -0.03415 -0.03394 0.89840 A18 1.26853 0.00069 0.00000 -0.00488 -0.00512 1.26341 A19 1.01414 0.00049 0.00000 -0.01819 -0.01834 0.99580 A20 1.61787 -0.00109 0.00000 0.01082 0.00985 1.62771 A21 1.58124 -0.00357 0.00000 0.00249 0.00206 1.58330 A22 0.58541 -0.00651 0.00000 -0.03377 -0.03363 0.55179 A23 0.40894 0.00067 0.00000 0.01657 0.01632 0.42526 A24 1.92264 0.00400 0.00000 0.01978 0.01984 1.94248 A25 1.69136 0.00144 0.00000 -0.00803 -0.00752 1.68384 A26 0.69073 0.00169 0.00000 0.01190 0.01218 0.70291 A27 2.08654 -0.00307 0.00000 0.02000 0.01997 2.10651 A28 2.03550 0.00531 0.00000 -0.00299 -0.00384 2.03166 A29 2.05242 -0.00129 0.00000 -0.02109 -0.02133 2.03109 A30 1.34098 -0.00189 0.00000 -0.00681 -0.00652 1.33447 A31 1.89008 0.01667 0.00000 0.01977 0.01966 1.90974 A32 2.31277 -0.00095 0.00000 -0.01878 -0.01980 2.29297 A33 2.13740 0.00183 0.00000 -0.00329 -0.00288 2.13452 A34 0.64794 -0.00208 0.00000 -0.02724 -0.02746 0.62048 A35 2.04030 0.00203 0.00000 0.01228 0.01150 2.05180 A36 2.01069 0.00702 0.00000 0.00466 0.00488 2.01557 A37 2.08160 -0.00316 0.00000 -0.01713 -0.01742 2.06419 A38 1.65608 0.00023 0.00000 0.00693 0.00642 1.66250 A39 0.41396 -0.01038 0.00000 -0.00404 -0.00394 0.41001 A40 0.43005 -0.00143 0.00000 -0.02319 -0.02339 0.40666 A41 1.87237 -0.00423 0.00000 0.01413 0.01345 1.88582 A42 1.85834 -0.00323 0.00000 -0.00713 -0.00752 1.85081 A43 2.13319 -0.00033 0.00000 0.00352 0.00125 2.13444 A44 2.06504 0.00771 0.00000 0.03439 0.03144 2.09648 A45 0.71401 -0.00842 0.00000 -0.02683 -0.02668 0.68733 A46 1.97233 0.00030 0.00000 0.02371 0.02017 1.99251 D1 -1.14003 0.00473 0.00000 0.01082 0.00977 -1.13026 D2 0.27573 0.00174 0.00000 0.00576 0.00610 0.28183 D3 0.34364 0.00149 0.00000 0.02581 0.02445 0.36808 D4 0.38705 -0.00522 0.00000 -0.03923 -0.03584 0.35121 D5 -0.83005 0.00837 0.00000 0.03164 0.03044 -0.79961 D6 -0.78663 0.00166 0.00000 -0.03340 -0.02985 -0.81649 D7 -0.47139 0.00466 0.00000 0.02775 0.02655 -0.44484 D8 0.94437 0.00166 0.00000 0.02269 0.02287 0.96724 D9 -2.73001 -0.00399 0.00000 -0.01123 -0.01160 -2.74161 D10 -1.31425 -0.00699 0.00000 -0.01629 -0.01527 -1.32952 D11 -0.00508 -0.00004 0.00000 0.00991 0.00965 0.00456 D12 -2.15409 -0.00175 0.00000 -0.01744 -0.01740 -2.17149 D13 2.08507 -0.00756 0.00000 0.00050 0.00023 2.08531 D14 -0.84451 -0.00131 0.00000 -0.01179 -0.01146 -0.85597 D15 -2.99352 -0.00302 0.00000 -0.03913 -0.03850 -3.03203 D16 1.24564 -0.00883 0.00000 -0.02120 -0.02087 1.22477 D17 0.45967 -0.00192 0.00000 0.01776 0.01762 0.47729 D18 -1.68934 -0.00363 0.00000 -0.00959 -0.00943 -1.69877 D19 2.54982 -0.00945 0.00000 0.00835 0.00821 2.55803 D20 1.19138 -0.00182 0.00000 -0.00133 -0.00098 1.19040 D21 0.13654 0.00034 0.00000 0.01391 0.01429 0.15083 D22 -0.20733 0.00505 0.00000 0.02115 0.02232 -0.18501 D23 0.47932 0.00120 0.00000 0.00761 0.00804 0.48737 D24 0.83338 0.00188 0.00000 0.02144 0.02172 0.85510 D25 -1.89806 -0.00965 0.00000 -0.07353 -0.07585 -1.97391 D26 -2.95291 -0.00749 0.00000 -0.05829 -0.06058 -3.01349 D27 2.98642 -0.00279 0.00000 -0.05105 -0.05256 2.93386 D28 -0.94059 -0.00058 0.00000 -0.01716 -0.01708 -0.95767 D29 -0.58653 0.00010 0.00000 -0.00333 -0.00340 -0.58994 D30 -0.09928 0.00403 0.00000 0.03158 0.03134 -0.06794 D31 -2.24233 0.00322 0.00000 0.05204 0.05196 -2.19038 D32 0.50126 -0.00805 0.00000 -0.01223 -0.01212 0.48914 D33 0.22894 0.00635 0.00000 0.02801 0.02768 0.25662 D34 -1.91412 0.00555 0.00000 0.04847 0.04830 -1.86582 D35 0.82947 -0.00572 0.00000 -0.01579 -0.01578 0.81370 D36 0.81349 -0.00036 0.00000 -0.00624 -0.00649 0.80700 D37 -1.32957 -0.00117 0.00000 0.01422 0.01413 -1.31543 D38 1.41402 -0.01244 0.00000 -0.05004 -0.04994 1.36408 D39 -1.14285 -0.00787 0.00000 -0.01404 -0.01408 -1.15693 D40 1.76368 -0.00493 0.00000 -0.05567 -0.05584 1.70784 D41 -0.73270 0.02562 0.00000 0.00862 0.00901 -0.72369 D42 0.83390 0.03434 0.00000 0.00376 0.00410 0.83800 D43 -3.06199 -0.00531 0.00000 -0.04544 -0.04562 -3.10761 D44 -1.49538 0.00342 0.00000 -0.05029 -0.05054 -1.54592 D45 0.77109 -0.00405 0.00000 -0.02279 -0.02261 0.74848 D46 -2.60555 -0.00111 0.00000 -0.06443 -0.06437 -2.66993 D47 -1.52158 -0.00184 0.00000 0.00505 0.00542 -1.51616 D48 1.38496 0.00109 0.00000 -0.03659 -0.03634 1.34862 D49 1.07046 0.00362 0.00000 -0.01247 -0.01274 1.05773 D50 1.43099 -0.00620 0.00000 -0.02101 -0.02127 1.40972 D51 0.68344 0.00353 0.00000 0.00680 0.00686 0.69030 D52 -0.47379 0.00891 0.00000 0.01937 0.01964 -0.45415 D53 -3.08860 -0.00793 0.00000 -0.12149 -0.12129 3.07329 D54 0.34023 0.00309 0.00000 0.01781 0.01769 0.35792 D55 0.70076 -0.00674 0.00000 0.00927 0.00916 0.70992 D56 -0.04680 0.00299 0.00000 0.03708 0.03730 -0.00950 D57 2.90820 0.00522 0.00000 0.05811 0.05793 2.96613 D58 0.29339 -0.01162 0.00000 -0.08274 -0.08300 0.21039 Item Value Threshold Converged? Maximum Force 0.034345 0.000450 NO RMS Force 0.007751 0.000300 NO Maximum Displacement 0.140645 0.001800 NO RMS Displacement 0.029148 0.001200 NO Predicted change in Energy=-2.095479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209160 1.129258 0.182664 2 6 0 1.444894 -0.044893 -0.409641 3 6 0 1.017050 -1.236775 0.231165 4 6 0 -0.960854 -1.169102 0.158454 5 6 0 -1.424003 0.075355 -0.422739 6 6 0 -1.241471 1.256032 0.177919 7 1 0 1.227334 -2.108497 -0.231046 8 1 0 1.303886 -1.308351 1.274792 9 1 0 -1.128833 -2.056893 -0.419206 10 1 0 1.345522 2.093261 -0.344127 11 1 0 1.096946 1.177621 1.189877 12 1 0 -1.125951 -1.294274 1.217485 13 1 0 1.605034 -0.103808 -1.492323 14 1 0 -1.690312 0.069635 -1.473004 15 1 0 -1.132079 1.348200 1.250261 16 1 0 -1.546277 2.173233 -0.318513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336049 0.000000 3 C 2.374315 1.419248 0.000000 4 C 3.161013 2.715548 1.980397 0.000000 5 C 2.900133 2.871445 2.847457 1.449470 0.000000 6 C 2.453912 3.042070 3.364200 2.441393 1.337201 7 H 3.264129 2.082712 1.008840 2.412953 3.440282 8 H 2.672761 2.110337 1.084691 2.528764 3.498232 9 H 3.997501 3.266849 2.387549 1.072419 2.152584 10 H 1.106981 2.141465 3.395291 4.026782 3.427593 11 H 1.014598 2.043053 2.599004 3.287169 3.189154 12 H 3.520952 3.289032 2.359785 1.079106 2.157557 13 H 2.117251 1.096046 2.144704 3.231671 3.217324 14 H 3.502995 3.312608 3.455533 2.174450 1.083517 15 H 2.582460 3.367012 3.512749 2.749212 2.122330 16 H 2.988896 3.724982 4.301273 3.426576 2.104022 6 7 8 9 10 6 C 0.000000 7 H 4.193126 0.000000 8 H 3.775980 1.706940 0.000000 9 H 3.368192 2.364231 3.057460 0.000000 10 H 2.768758 4.204941 3.767439 4.832376 0.000000 11 H 2.549196 3.582540 2.496015 4.243268 1.803706 12 H 2.756466 2.880824 2.430553 1.805644 4.474618 13 H 3.569519 2.398386 3.032910 3.527060 2.492552 14 H 2.081956 3.846995 4.291205 2.438826 3.819125 15 H 1.081840 4.439578 3.604412 3.792333 3.039029 16 H 1.086559 5.102331 4.773204 4.251866 2.893019 11 12 13 14 15 11 H 0.000000 12 H 3.324500 0.000000 13 H 3.015695 4.027226 0.000000 14 H 4.010907 3.068791 3.299964 0.000000 15 H 2.236358 2.642684 4.137860 3.059824 0.000000 16 H 3.202048 3.815701 4.061220 2.403897 1.820245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820216 -1.433168 0.168801 2 6 0 -1.381045 -0.383466 -0.438341 3 6 0 -1.337025 0.884026 0.198679 4 6 0 0.573517 1.403987 0.160741 5 6 0 1.394898 0.349970 -0.400814 6 6 0 1.558001 -0.829620 0.207522 7 1 0 -1.786655 1.652840 -0.275152 8 1 0 -1.652209 0.871495 1.236492 9 1 0 0.482645 2.299574 -0.422138 10 1 0 -0.655385 -2.396352 -0.351308 11 1 0 -0.718106 -1.442407 1.178206 12 1 0 0.673845 1.576354 1.221257 13 1 0 -1.530599 -0.378602 -1.524125 14 1 0 1.667757 0.430243 -1.446335 15 1 0 1.460146 -0.945991 1.278624 16 1 0 2.129784 -1.617525 -0.275055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6416628 3.4741137 2.2907728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7873652077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001986 0.001197 0.002835 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724291. 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) = -231.608557667 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041530499 0.020427556 -0.066399612 2 6 -0.007232713 0.026011262 -0.022338060 3 6 -0.049332548 0.029957185 0.034323096 4 6 0.050293423 -0.009381342 0.009607979 5 6 0.010881138 0.004886312 -0.001646952 6 6 -0.037278850 0.003168944 0.002257922 7 1 0.011685943 -0.052694042 -0.031581389 8 1 -0.012621995 0.002873390 0.000821423 9 1 -0.008789279 -0.002450105 0.001575309 10 1 -0.001024254 -0.020344792 0.010803146 11 1 -0.010125537 0.004166015 0.050760990 12 1 -0.005788614 -0.001074843 -0.002554134 13 1 0.000336965 0.004682714 0.013915009 14 1 0.002621119 -0.001000841 0.005400459 15 1 0.007140153 -0.003053286 -0.007220492 16 1 0.007704548 -0.006174128 0.002275306 ------------------------------------------------------------------- Cartesian Forces: Max 0.066399612 RMS 0.022569093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032311717 RMS 0.011382752 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17589 -0.03795 -0.00021 0.01204 0.01669 Eigenvalues --- 0.01728 0.01877 0.02004 0.02189 0.02307 Eigenvalues --- 0.02457 0.02817 0.03177 0.03246 0.03473 Eigenvalues --- 0.03864 0.04301 0.04618 0.05392 0.05587 Eigenvalues --- 0.06449 0.06603 0.08982 0.09619 0.10033 Eigenvalues --- 0.12197 0.14342 0.14616 0.14934 0.19402 Eigenvalues --- 0.24170 0.27537 0.29382 0.31584 0.31721 Eigenvalues --- 0.35813 0.38611 0.42155 0.46511 0.66406 Eigenvalues --- 0.82017 1.561121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R2 R5 R6 1 0.35449 0.33718 -0.33611 -0.20344 0.20301 R7 R8 R11 D43 D52 1 -0.19744 -0.19058 -0.16389 0.15593 -0.15443 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01838 0.03926 -0.05496 -0.17589 2 R2 -0.35364 -0.33611 -0.00547 -0.03795 3 R3 0.22420 -0.12915 -0.01617 -0.00021 4 R4 0.09924 -0.05981 0.00257 0.01204 5 R5 0.01877 -0.20344 0.00199 0.01669 6 R6 -0.12871 0.20301 0.00116 0.01728 7 R7 -0.02142 -0.19744 -0.00117 0.01877 8 R8 0.19227 -0.19058 0.00154 0.02004 9 R9 -0.17978 -0.05709 0.00010 0.02189 10 R10 0.11891 0.33718 -0.00322 0.02307 11 R11 0.18101 -0.16389 0.00408 0.02457 12 R12 0.14447 0.06106 0.00432 0.02817 13 R13 -0.11454 0.08572 0.00376 0.03177 14 R14 -0.16817 -0.12329 0.00198 0.03246 15 R15 -0.13590 -0.03003 0.00020 0.03473 16 R16 -0.22479 0.35449 0.00146 0.03864 17 R17 -0.13532 0.10651 -0.00320 0.04301 18 R18 0.06027 -0.03282 0.00031 0.04618 19 R19 0.20645 -0.06761 0.00379 0.05392 20 R20 0.02093 0.05263 0.00236 0.05587 21 R21 -0.12455 0.06164 0.00572 0.06449 22 R22 0.17586 -0.05157 -0.00180 0.06603 23 R23 -0.19085 -0.12042 0.00086 0.08982 24 R24 -0.21483 0.04462 -0.00053 0.09619 25 R25 0.17477 -0.02829 0.00413 0.10033 26 R26 0.16699 -0.05586 -0.00222 0.12197 27 A1 -0.01830 0.07499 -0.00059 0.14342 28 A2 0.07121 0.01197 -0.00050 0.14616 29 A3 0.03652 0.02676 -0.00136 0.14934 30 A4 -0.00232 0.04375 -0.00056 0.19402 31 A5 0.05071 -0.05864 -0.00562 0.24170 32 A6 -0.00309 0.01828 -0.00396 0.27537 33 A7 0.00356 0.02989 0.01514 0.29382 34 A8 -0.04335 0.06348 -0.00649 0.31584 35 A9 0.05340 -0.03078 -0.01075 0.31721 36 A10 0.02873 0.01954 -0.00391 0.35813 37 A11 -0.00771 -0.01934 0.02148 0.38611 38 A12 0.02288 -0.06279 0.00824 0.42155 39 A13 -0.03674 -0.03975 0.00066 0.46511 40 A14 0.02296 0.06254 -0.05303 0.66406 41 A15 0.00301 -0.03924 0.09771 0.82017 42 A16 -0.03115 -0.02101 0.00432 1.56112 43 A17 -0.01715 -0.06515 0.000001000.00000 44 A18 -0.00831 -0.01618 0.000001000.00000 45 A19 -0.07303 -0.05929 0.000001000.00000 46 A20 0.00632 -0.00394 0.000001000.00000 47 A21 0.00947 0.01941 0.000001000.00000 48 A22 0.01901 -0.05200 0.000001000.00000 49 A23 0.05356 0.01148 0.000001000.00000 50 A24 -0.09531 -0.05501 0.000001000.00000 51 A25 -0.05421 -0.03961 0.000001000.00000 52 A26 -0.01034 -0.06191 0.000001000.00000 53 A27 -0.03191 -0.06093 0.000001000.00000 54 A28 0.02346 0.06357 0.000001000.00000 55 A29 0.05653 0.03042 0.000001000.00000 56 A30 -0.10742 0.01592 0.000001000.00000 57 A31 0.10046 -0.08176 0.000001000.00000 58 A32 -0.08995 -0.07281 0.000001000.00000 59 A33 0.00257 -0.05777 0.000001000.00000 60 A34 0.04916 0.05366 0.000001000.00000 61 A35 0.01167 -0.01256 0.000001000.00000 62 A36 -0.03410 -0.11538 0.000001000.00000 63 A37 -0.02821 0.05214 0.000001000.00000 64 A38 0.08672 0.06579 0.000001000.00000 65 A39 0.05395 -0.00128 0.000001000.00000 66 A40 0.03109 -0.04842 0.000001000.00000 67 A41 0.10201 0.05864 0.000001000.00000 68 A42 0.10457 0.08894 0.000001000.00000 69 A43 -0.03585 -0.02983 0.000001000.00000 70 A44 0.03709 -0.06462 0.000001000.00000 71 A45 0.06832 -0.06951 0.000001000.00000 72 A46 -0.01484 0.04602 0.000001000.00000 73 D1 0.00607 -0.02358 0.000001000.00000 74 D2 0.04142 0.00987 0.000001000.00000 75 D3 -0.11613 0.03407 0.000001000.00000 76 D4 -0.10047 0.07895 0.000001000.00000 77 D5 0.00812 -0.03575 0.000001000.00000 78 D6 0.02378 0.00912 0.000001000.00000 79 D7 0.01612 -0.02885 0.000001000.00000 80 D8 0.05147 0.00461 0.000001000.00000 81 D9 -0.04599 0.06794 0.000001000.00000 82 D10 -0.01064 0.10139 0.000001000.00000 83 D11 0.00685 -0.02748 0.000001000.00000 84 D12 0.02667 -0.02031 0.000001000.00000 85 D13 0.03585 0.10731 0.000001000.00000 86 D14 -0.00929 -0.02241 0.000001000.00000 87 D15 0.01053 -0.01523 0.000001000.00000 88 D16 0.01971 0.11238 0.000001000.00000 89 D17 0.05837 -0.08256 0.000001000.00000 90 D18 0.07819 -0.07538 0.000001000.00000 91 D19 0.08736 0.05223 0.000001000.00000 92 D20 -0.02098 -0.06630 0.000001000.00000 93 D21 0.02338 -0.13666 0.000001000.00000 94 D22 -0.02381 -0.09853 0.000001000.00000 95 D23 -0.04151 -0.03447 0.000001000.00000 96 D24 -0.01490 -0.04955 0.000001000.00000 97 D25 -0.00188 -0.00838 0.000001000.00000 98 D26 0.04248 -0.07874 0.000001000.00000 99 D27 -0.00472 -0.04061 0.000001000.00000 100 D28 -0.07590 0.00599 0.000001000.00000 101 D29 -0.04928 -0.00909 0.000001000.00000 102 D30 0.04219 0.05095 0.000001000.00000 103 D31 0.04213 0.05781 0.000001000.00000 104 D32 -0.04056 0.09380 0.000001000.00000 105 D33 0.00717 0.04700 0.000001000.00000 106 D34 0.00710 0.05385 0.000001000.00000 107 D35 -0.07558 0.08985 0.000001000.00000 108 D36 0.02666 -0.00322 0.000001000.00000 109 D37 0.02659 0.00364 0.000001000.00000 110 D38 -0.05609 0.03963 0.000001000.00000 111 D39 0.00908 0.01461 0.000001000.00000 112 D40 -0.05318 -0.05216 0.000001000.00000 113 D41 0.11719 0.01627 0.000001000.00000 114 D42 0.08265 -0.07988 0.000001000.00000 115 D43 -0.05131 0.15593 0.000001000.00000 116 D44 -0.08585 0.05978 0.000001000.00000 117 D45 -0.08912 -0.05384 0.000001000.00000 118 D46 -0.15138 -0.12061 0.000001000.00000 119 D47 0.05383 0.01766 0.000001000.00000 120 D48 -0.00842 -0.04911 0.000001000.00000 121 D49 0.05656 0.00953 0.000001000.00000 122 D50 0.11939 0.01730 0.000001000.00000 123 D51 0.02344 0.07198 0.000001000.00000 124 D52 -0.07074 -0.15443 0.000001000.00000 125 D53 -0.02575 -0.01379 0.000001000.00000 126 D54 0.01259 -0.00665 0.000001000.00000 127 D55 0.07542 0.00112 0.000001000.00000 128 D56 -0.02053 0.05580 0.000001000.00000 129 D57 -0.01413 -0.07728 0.000001000.00000 130 D58 0.03087 0.06336 0.000001000.00000 RFO step: Lambda0=1.576307621D-02 Lambda=-4.01204714D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02607622 RMS(Int)= 0.00086317 Iteration 2 RMS(Cart)= 0.00062557 RMS(Int)= 0.00048954 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00048954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52477 -0.00840 0.00000 -0.00550 -0.00481 2.51996 R2 4.63722 0.01688 0.00000 0.01946 0.01922 4.65644 R3 5.05079 0.00121 0.00000 -0.08129 -0.08130 4.96948 R4 7.55418 0.00732 0.00000 -0.03970 -0.04016 7.51402 R5 6.65363 0.00943 0.00000 -0.08510 -0.08498 6.56866 R6 4.00102 -0.01796 0.00000 0.03143 0.03126 4.03228 R7 2.68199 0.02431 0.00000 -0.01083 -0.01036 2.67163 R8 3.93575 0.03175 0.00000 -0.01122 -0.01118 3.92457 R9 6.25992 -0.01169 0.00000 -0.03396 -0.03388 6.22604 R10 3.74241 -0.03161 0.00000 -0.07805 -0.07871 3.66369 R11 6.41617 -0.02266 0.00000 -0.11386 -0.11375 6.30242 R12 4.91141 0.03162 0.00000 0.04575 0.04548 4.95688 R13 6.63813 -0.00971 0.00000 -0.01474 -0.01479 6.62334 R14 8.12823 -0.00984 0.00000 -0.09274 -0.09368 8.03455 R15 2.73910 -0.00329 0.00000 0.01993 0.02013 2.75923 R16 4.77867 -0.01192 0.00000 0.06023 0.06046 4.83913 R17 2.02658 -0.00341 0.00000 0.02073 0.02107 2.04764 R18 2.03922 -0.00723 0.00000 -0.00693 -0.00685 2.03236 R19 6.10697 -0.00012 0.00000 -0.11408 -0.11397 5.99301 R20 2.52694 0.00281 0.00000 -0.00721 -0.00691 2.52004 R21 6.50119 0.02720 0.00000 0.07984 0.08026 6.58145 R22 2.04755 0.00020 0.00000 0.00038 0.00036 2.04791 R23 5.23219 -0.00139 0.00000 0.06775 0.06778 5.29997 R24 4.81728 0.00366 0.00000 0.03910 0.03979 4.85707 R25 2.04438 -0.00432 0.00000 -0.00026 -0.00024 2.04414 R26 2.05330 0.00090 0.00000 -0.00759 -0.00675 2.04654 A1 1.79338 -0.00251 0.00000 -0.00238 -0.00247 1.79091 A2 0.89360 0.00227 0.00000 0.01137 0.01184 0.90544 A3 0.84463 -0.00175 0.00000 -0.00831 -0.00853 0.83611 A4 1.20510 -0.00373 0.00000 0.00694 0.00675 1.21185 A5 0.46118 0.00268 0.00000 -0.02724 -0.02722 0.43396 A6 0.89414 -0.00390 0.00000 0.00109 0.00110 0.89524 A7 1.78778 0.00249 0.00000 -0.01116 -0.01071 1.77707 A8 0.87022 -0.00115 0.00000 0.01665 0.01693 0.88714 A9 1.52643 -0.00008 0.00000 -0.01760 -0.01753 1.50890 A10 2.07679 -0.00645 0.00000 -0.01922 -0.01867 2.05812 A11 2.52234 0.02590 0.00000 0.02558 0.02523 2.54758 A12 1.51570 0.00303 0.00000 0.00689 0.00677 1.52247 A13 0.44572 0.03231 0.00000 0.04543 0.04519 0.49090 A14 1.45922 -0.00446 0.00000 -0.00388 -0.00399 1.45523 A15 1.82948 0.00314 0.00000 0.01205 0.01200 1.84147 A16 0.37821 0.00703 0.00000 -0.00981 -0.00998 0.36823 A17 0.89840 0.02937 0.00000 -0.00950 -0.00972 0.88868 A18 1.26341 0.00730 0.00000 0.01532 0.01518 1.27859 A19 0.99580 0.00682 0.00000 -0.00014 -0.00024 0.99556 A20 1.62771 0.00321 0.00000 0.02048 0.02054 1.64825 A21 1.58330 -0.00209 0.00000 0.01830 0.01782 1.60112 A22 0.55179 0.02130 0.00000 -0.00100 -0.00122 0.55057 A23 0.42526 -0.00060 0.00000 0.01075 0.01068 0.43594 A24 1.94248 0.00292 0.00000 0.01440 0.01455 1.95703 A25 1.68384 -0.00248 0.00000 0.00012 0.00031 1.68415 A26 0.70291 0.00700 0.00000 -0.00243 -0.00260 0.70031 A27 2.10651 -0.00130 0.00000 0.00287 0.00262 2.10913 A28 2.03166 -0.00023 0.00000 0.00747 0.00791 2.03956 A29 2.03109 -0.00242 0.00000 -0.01889 -0.01872 2.01237 A30 1.33447 -0.00182 0.00000 0.02147 0.02168 1.35615 A31 1.90974 0.00827 0.00000 -0.01127 -0.01142 1.89831 A32 2.29297 0.00397 0.00000 -0.00109 -0.00106 2.29191 A33 2.13452 0.00061 0.00000 -0.01686 -0.01667 2.11785 A34 0.62048 0.00608 0.00000 0.00156 0.00178 0.62226 A35 2.05180 0.00246 0.00000 0.00260 0.00238 2.05417 A36 2.01557 0.01392 0.00000 0.00393 0.00362 2.01919 A37 2.06419 -0.00142 0.00000 0.00801 0.00778 2.07197 A38 1.66250 -0.00749 0.00000 -0.00684 -0.00683 1.65566 A39 0.41001 -0.00853 0.00000 -0.01460 -0.01446 0.39555 A40 0.40666 0.02996 0.00000 -0.01641 -0.01584 0.39082 A41 1.88582 -0.01005 0.00000 -0.03548 -0.03511 1.85071 A42 1.85081 0.00438 0.00000 0.01101 0.00992 1.86074 A43 2.13444 0.00695 0.00000 0.01217 0.01154 2.14598 A44 2.09648 -0.00081 0.00000 -0.01195 -0.01251 2.08397 A45 0.68733 0.01770 0.00000 -0.02680 -0.02621 0.66111 A46 1.99251 -0.00431 0.00000 0.02093 0.02024 2.01275 D1 -1.13026 0.00769 0.00000 -0.00240 -0.00188 -1.13214 D2 0.28183 0.00522 0.00000 -0.00017 -0.00010 0.28173 D3 0.36808 0.00096 0.00000 0.03727 0.03795 0.40603 D4 0.35121 0.00164 0.00000 0.00417 0.00224 0.35345 D5 -0.79961 0.00314 0.00000 0.01649 0.01717 -0.78243 D6 -0.81649 0.00382 0.00000 -0.01662 -0.01853 -0.83502 D7 -0.44484 0.00155 0.00000 0.00689 0.00723 -0.43761 D8 0.96724 -0.00092 0.00000 0.00913 0.00901 0.97625 D9 -2.74161 -0.00335 0.00000 0.02191 0.02232 -2.71929 D10 -1.32952 -0.00582 0.00000 0.02415 0.02410 -1.30542 D11 0.00456 -0.00750 0.00000 0.00243 0.00226 0.00682 D12 -2.17149 -0.01134 0.00000 0.06547 0.06552 -2.10597 D13 2.08531 -0.01148 0.00000 0.07062 0.07076 2.15606 D14 -0.85597 -0.00075 0.00000 -0.01286 -0.01274 -0.86872 D15 -3.03203 -0.00459 0.00000 0.05017 0.05052 -2.98151 D16 1.22477 -0.00472 0.00000 0.05533 0.05575 1.28052 D17 0.47729 -0.00470 0.00000 -0.02635 -0.02651 0.45078 D18 -1.69877 -0.00853 0.00000 0.03668 0.03676 -1.66201 D19 2.55803 -0.00867 0.00000 0.04184 0.04199 2.60002 D20 1.19040 0.00976 0.00000 0.00927 0.00869 1.19910 D21 0.15083 -0.00357 0.00000 -0.00259 -0.00341 0.14742 D22 -0.18501 0.00273 0.00000 -0.00093 -0.00079 -0.18580 D23 0.48737 0.00103 0.00000 0.00577 0.00554 0.49290 D24 0.85510 -0.00151 0.00000 0.00609 0.00561 0.86071 D25 -1.97391 0.01304 0.00000 -0.03233 -0.03102 -2.00493 D26 -3.01349 -0.00029 0.00000 -0.04419 -0.04313 -3.05662 D27 2.93386 0.00601 0.00000 -0.04253 -0.04051 2.89335 D28 -0.95767 -0.00111 0.00000 -0.00350 -0.00340 -0.96107 D29 -0.58994 -0.00365 0.00000 -0.00318 -0.00333 -0.59326 D30 -0.06794 -0.01346 0.00000 -0.00367 -0.00310 -0.07104 D31 -2.19038 -0.01050 0.00000 0.01236 0.01264 -2.17774 D32 0.48914 -0.00892 0.00000 0.01434 0.01463 0.50377 D33 0.25662 -0.00481 0.00000 -0.00924 -0.00880 0.24782 D34 -1.86582 -0.00185 0.00000 0.00679 0.00694 -1.85888 D35 0.81370 -0.00027 0.00000 0.00876 0.00894 0.82263 D36 0.80700 0.01617 0.00000 -0.01003 -0.00976 0.79724 D37 -1.31543 0.01913 0.00000 0.00600 0.00597 -1.30946 D38 1.36408 0.02072 0.00000 0.00797 0.00797 1.37205 D39 -1.15693 -0.00119 0.00000 -0.00334 -0.00384 -1.16077 D40 1.70784 0.00544 0.00000 -0.02785 -0.02801 1.67983 D41 -0.72369 -0.00365 0.00000 -0.00422 -0.00405 -0.72773 D42 0.83800 0.02498 0.00000 0.02770 0.02686 0.86485 D43 -3.10761 -0.01632 0.00000 0.00163 0.00180 -3.10580 D44 -1.54592 0.01231 0.00000 0.03354 0.03271 -1.51321 D45 0.74848 -0.00379 0.00000 -0.00473 -0.00503 0.74346 D46 -2.66993 0.00284 0.00000 -0.02924 -0.02920 -2.69913 D47 -1.51616 -0.00720 0.00000 -0.01118 -0.01138 -1.52754 D48 1.34862 -0.00056 0.00000 -0.03568 -0.03556 1.31306 D49 1.05773 0.00961 0.00000 -0.01143 -0.01143 1.04629 D50 1.40972 0.00022 0.00000 -0.01199 -0.01283 1.39689 D51 0.69030 -0.01851 0.00000 0.01670 0.01665 0.70695 D52 -0.45415 0.00575 0.00000 -0.01382 -0.01366 -0.46781 D53 3.07329 0.00102 0.00000 -0.08378 -0.08335 2.98994 D54 0.35792 -0.00336 0.00000 -0.01509 -0.01483 0.34310 D55 0.70992 -0.01274 0.00000 -0.01565 -0.01623 0.69370 D56 -0.00950 -0.03148 0.00000 0.01304 0.01326 0.00376 D57 2.96613 -0.00152 0.00000 0.01171 0.01162 2.97775 D58 0.21039 -0.00625 0.00000 -0.05826 -0.05807 0.15231 Item Value Threshold Converged? Maximum Force 0.032312 0.000450 NO RMS Force 0.011383 0.000300 NO Maximum Displacement 0.110938 0.001800 NO RMS Displacement 0.026094 0.001200 NO Predicted change in Energy=-7.382158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192709 1.118674 0.209776 2 6 0 1.425123 -0.043412 -0.401591 3 6 0 0.982523 -1.226067 0.234156 4 6 0 -0.953632 -1.162969 0.156387 5 6 0 -1.440353 0.084352 -0.426062 6 6 0 -1.267662 1.252819 0.192973 7 1 0 1.260207 -2.110579 -0.288914 8 1 0 1.343763 -1.277938 1.281664 9 1 0 -1.102842 -2.065469 -0.424428 10 1 0 1.370633 2.034556 -0.349435 11 1 0 1.103595 1.216019 1.183919 12 1 0 -1.121469 -1.273115 1.212964 13 1 0 1.572977 -0.144523 -1.467363 14 1 0 -1.684749 0.085581 -1.481853 15 1 0 -1.168905 1.341032 1.266548 16 1 0 -1.511873 2.171042 -0.326722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 C 2.354269 1.413768 0.000000 4 C 3.132974 2.687605 1.938743 0.000000 5 C 2.899505 2.868427 2.832563 1.460121 0.000000 6 C 2.464083 3.047100 3.348120 2.436388 1.333545 7 H 3.268230 2.076794 1.064458 2.448946 3.482751 8 H 2.629736 2.089024 1.109260 2.560759 3.538850 9 H 3.976247 3.237259 2.342451 1.083567 2.176155 10 H 1.087755 2.079337 3.335096 3.985251 3.422106 11 H 0.983043 2.050218 2.623070 3.308714 3.216268 12 H 3.475984 3.256392 2.321005 1.075480 2.151932 13 H 2.133791 1.080719 2.100842 3.171363 3.196380 14 H 3.494089 3.294680 3.432120 2.185690 1.083709 15 H 2.596812 3.380585 3.504921 2.747512 2.125525 16 H 2.951284 3.679044 4.251699 3.414770 2.090277 6 7 8 9 10 6 C 0.000000 7 H 4.234948 0.000000 8 H 3.795987 1.779603 0.000000 9 H 3.379259 2.367361 3.084936 0.000000 10 H 2.804625 4.147047 3.692400 4.788936 0.000000 11 H 2.570250 3.641431 2.507401 4.268877 1.758547 12 H 2.728021 2.937578 2.466194 1.819128 4.426325 13 H 3.574704 2.313427 2.982334 3.455106 2.457456 14 H 2.083615 3.862511 4.320659 2.466533 3.796872 15 H 1.081710 4.498185 3.629426 3.803685 3.088953 16 H 1.082984 5.100798 4.757838 4.257333 2.885825 11 12 13 14 15 11 H 0.000000 12 H 3.338794 0.000000 13 H 3.016735 3.964582 0.000000 14 H 4.019838 3.070079 3.265875 0.000000 15 H 2.277435 2.615127 4.147174 3.065284 0.000000 16 H 3.167772 3.792791 4.022338 2.390264 1.828949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802576 -1.432264 0.170765 2 6 0 -1.368255 -0.391505 -0.441656 3 6 0 -1.322891 0.863491 0.207704 4 6 0 0.540288 1.398325 0.172502 5 6 0 1.397962 0.366415 -0.403266 6 6 0 1.579989 -0.804799 0.207853 7 1 0 -1.848195 1.625307 -0.318379 8 1 0 -1.703467 0.791541 1.247147 9 1 0 0.416806 2.308831 -0.401822 10 1 0 -0.679527 -2.352920 -0.395330 11 1 0 -0.707365 -1.507300 1.146305 12 1 0 0.645059 1.544093 1.232895 13 1 0 -1.518681 -0.329994 -1.510085 14 1 0 1.651981 0.450791 -1.453400 15 1 0 1.491650 -0.929786 1.278680 16 1 0 2.104630 -1.598546 -0.309422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6915264 3.4818862 2.3100922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3550569916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004675 -0.000098 -0.006017 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724362. 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) = -231.607033382 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053194288 0.013681032 -0.110857397 2 6 -0.013465974 0.025359874 -0.007321416 3 6 -0.027571705 -0.016784309 0.023929644 4 6 0.050567389 -0.015328878 0.004036455 5 6 0.015293516 -0.001154648 -0.000289656 6 6 -0.033916999 0.004558343 -0.001555594 7 1 -0.002774272 -0.013552109 -0.002471786 8 1 -0.021920844 -0.003017381 -0.011917648 9 1 -0.010561887 0.004563168 0.006584891 10 1 -0.003022482 -0.004094679 0.007733115 11 1 -0.014533540 0.004081412 0.086019663 12 1 -0.007995736 -0.003745507 -0.000178403 13 1 0.003163992 0.012681779 0.003287186 14 1 0.002600862 -0.000796403 0.005942462 15 1 0.007251746 -0.002941485 -0.007470498 16 1 0.003691645 -0.003510208 0.004528982 ------------------------------------------------------------------- Cartesian Forces: Max 0.110857397 RMS 0.025494954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054597069 RMS 0.014079908 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26047 -0.02816 0.00429 0.01657 0.01740 Eigenvalues --- 0.01850 0.01974 0.02131 0.02201 0.02399 Eigenvalues --- 0.02753 0.03022 0.03259 0.03435 0.03688 Eigenvalues --- 0.03964 0.04586 0.04686 0.05475 0.05789 Eigenvalues --- 0.06422 0.07596 0.09076 0.09769 0.11365 Eigenvalues --- 0.12627 0.14447 0.14627 0.14892 0.19577 Eigenvalues --- 0.24374 0.27577 0.30498 0.31368 0.35665 Eigenvalues --- 0.37391 0.39842 0.41708 0.54658 0.70374 Eigenvalues --- 0.93131 1.566591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R23 R16 R6 1 0.41745 -0.39255 -0.25348 0.21494 0.17102 R7 D58 D53 R19 D18 1 -0.16515 0.15896 0.15208 0.15021 -0.13595 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04058 0.09984 -0.06671 -0.26047 2 R2 -0.35852 -0.39255 0.01077 -0.02816 3 R3 0.21893 -0.00047 -0.00774 0.00429 4 R4 0.10647 0.08820 -0.00453 0.01657 5 R5 0.01319 -0.02731 0.00195 0.01740 6 R6 -0.11106 0.17102 0.00593 0.01850 7 R7 0.01124 -0.16515 0.00100 0.01974 8 R8 0.18929 -0.04356 -0.00028 0.02131 9 R9 -0.17664 -0.01298 -0.00046 0.02201 10 R10 0.11191 0.41745 -0.00651 0.02399 11 R11 0.17694 -0.00823 -0.00203 0.02753 12 R12 0.12515 -0.09089 -0.00753 0.03022 13 R13 -0.11027 0.07654 0.00316 0.03259 14 R14 -0.16667 0.00264 -0.00071 0.03435 15 R15 -0.11259 -0.07960 -0.00339 0.03688 16 R16 -0.21602 0.21494 0.00506 0.03964 17 R17 -0.14552 0.08515 -0.00236 0.04586 18 R18 0.09911 -0.02312 -0.00521 0.04686 19 R19 0.19624 0.15021 0.00253 0.05475 20 R20 0.00574 0.07721 0.00841 0.05789 21 R21 -0.11886 0.08981 0.00485 0.06422 22 R22 0.16636 -0.05111 -0.00612 0.07596 23 R23 -0.17853 -0.25348 0.00159 0.09076 24 R24 -0.20513 -0.06306 -0.00040 0.09769 25 R25 0.16290 -0.03356 0.00729 0.11365 26 R26 0.16038 -0.03612 0.01148 0.12627 27 A1 -0.02373 0.06364 -0.00567 0.14447 28 A2 0.08075 -0.00119 -0.00554 0.14627 29 A3 0.04777 0.03695 -0.00024 0.14892 30 A4 0.01711 0.02708 0.00927 0.19577 31 A5 0.02411 -0.03602 -0.00694 0.24374 32 A6 0.00307 0.01059 0.00124 0.27577 33 A7 -0.00785 0.05763 0.00178 0.30498 34 A8 -0.04431 0.02646 -0.00208 0.31368 35 A9 0.05560 -0.00715 -0.00214 0.35665 36 A10 0.00779 0.03402 0.01052 0.37391 37 A11 -0.02848 0.08685 0.00134 0.39842 38 A12 0.02896 -0.06710 -0.00330 0.41708 39 A13 -0.03685 0.04493 0.00289 0.54658 40 A14 0.02016 0.05208 0.03322 0.70374 41 A15 0.00231 -0.03892 0.13773 0.93131 42 A16 -0.04311 0.00679 -0.01268 1.56659 43 A17 -0.01748 -0.08095 0.000001000.00000 44 A18 -0.01697 -0.03476 0.000001000.00000 45 A19 -0.07771 -0.04439 0.000001000.00000 46 A20 0.00692 -0.02322 0.000001000.00000 47 A21 0.00320 0.01427 0.000001000.00000 48 A22 0.03057 -0.09168 0.000001000.00000 49 A23 0.05084 -0.00711 0.000001000.00000 50 A24 -0.09355 -0.09178 0.000001000.00000 51 A25 -0.04744 -0.02846 0.000001000.00000 52 A26 -0.01760 -0.07520 0.000001000.00000 53 A27 -0.02554 -0.08135 0.000001000.00000 54 A28 0.01170 0.05370 0.000001000.00000 55 A29 0.05840 0.05708 0.000001000.00000 56 A30 -0.10794 -0.01750 0.000001000.00000 57 A31 0.10064 -0.03590 0.000001000.00000 58 A32 -0.09647 -0.07704 0.000001000.00000 59 A33 -0.00590 -0.02577 0.000001000.00000 60 A34 0.05565 0.10829 0.000001000.00000 61 A35 0.01632 -0.00816 0.000001000.00000 62 A36 -0.03575 -0.06348 0.000001000.00000 63 A37 -0.02569 0.03241 0.000001000.00000 64 A38 0.09643 0.08420 0.000001000.00000 65 A39 0.05773 0.01100 0.000001000.00000 66 A40 0.01802 -0.06714 0.000001000.00000 67 A41 0.09324 0.11240 0.000001000.00000 68 A42 0.10111 0.05137 0.000001000.00000 69 A43 -0.03277 -0.03194 0.000001000.00000 70 A44 0.04021 -0.03738 0.000001000.00000 71 A45 0.07690 -0.06730 0.000001000.00000 72 A46 -0.01778 -0.00040 0.000001000.00000 73 D1 -0.01837 -0.01340 0.000001000.00000 74 D2 0.01933 0.00491 0.000001000.00000 75 D3 -0.12000 -0.02600 0.000001000.00000 76 D4 -0.10668 0.11077 0.000001000.00000 77 D5 0.01961 -0.04683 0.000001000.00000 78 D6 0.03294 0.08994 0.000001000.00000 79 D7 0.01970 -0.03200 0.000001000.00000 80 D8 0.05741 -0.01369 0.000001000.00000 81 D9 -0.05533 -0.00699 0.000001000.00000 82 D10 -0.01763 0.01132 0.000001000.00000 83 D11 0.03955 -0.02216 0.000001000.00000 84 D12 0.10925 -0.10476 0.000001000.00000 85 D13 0.04352 -0.00709 0.000001000.00000 86 D14 -0.01999 0.00261 0.000001000.00000 87 D15 0.04971 -0.07999 0.000001000.00000 88 D16 -0.01602 0.01768 0.000001000.00000 89 D17 0.06323 -0.05335 0.000001000.00000 90 D18 0.13293 -0.13595 0.000001000.00000 91 D19 0.06720 -0.03828 0.000001000.00000 92 D20 -0.02119 -0.07580 0.000001000.00000 93 D21 0.04080 -0.13351 0.000001000.00000 94 D22 -0.01591 -0.09418 0.000001000.00000 95 D23 -0.02936 -0.04829 0.000001000.00000 96 D24 -0.00344 -0.06070 0.000001000.00000 97 D25 -0.01230 0.09996 0.000001000.00000 98 D26 0.04969 0.04226 0.000001000.00000 99 D27 -0.00702 0.08159 0.000001000.00000 100 D28 -0.07218 0.00619 0.000001000.00000 101 D29 -0.04626 -0.00623 0.000001000.00000 102 D30 0.06094 0.05046 0.000001000.00000 103 D31 0.05485 0.03495 0.000001000.00000 104 D32 -0.04650 0.06172 0.000001000.00000 105 D33 0.01254 0.06655 0.000001000.00000 106 D34 0.00645 0.05105 0.000001000.00000 107 D35 -0.09490 0.07781 0.000001000.00000 108 D36 0.04312 -0.02260 0.000001000.00000 109 D37 0.03702 -0.03811 0.000001000.00000 110 D38 -0.06432 -0.01134 0.000001000.00000 111 D39 -0.00120 0.01404 0.000001000.00000 112 D40 -0.06262 0.01407 0.000001000.00000 113 D41 0.10361 0.02404 0.000001000.00000 114 D42 0.07923 0.00737 0.000001000.00000 115 D43 -0.05797 0.12376 0.000001000.00000 116 D44 -0.08234 0.10709 0.000001000.00000 117 D45 -0.08604 -0.04663 0.000001000.00000 118 D46 -0.14746 -0.04660 0.000001000.00000 119 D47 0.06150 0.04017 0.000001000.00000 120 D48 0.00008 0.04020 0.000001000.00000 121 D49 0.04417 0.04027 0.000001000.00000 122 D50 0.11989 0.04353 0.000001000.00000 123 D51 0.01900 0.09585 0.000001000.00000 124 D52 -0.06592 -0.11301 0.000001000.00000 125 D53 -0.02397 0.15208 0.000001000.00000 126 D54 -0.00746 -0.06213 0.000001000.00000 127 D55 0.06825 -0.05887 0.000001000.00000 128 D56 -0.03263 -0.00655 0.000001000.00000 129 D57 -0.01096 -0.10613 0.000001000.00000 130 D58 0.03099 0.15896 0.000001000.00000 RFO step: Lambda0=1.609031309D-02 Lambda=-3.97707203D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02792347 RMS(Int)= 0.00097119 Iteration 2 RMS(Cart)= 0.00059892 RMS(Int)= 0.00068735 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00068735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 -0.02580 0.00000 0.02041 0.02080 2.54075 R2 4.65644 0.02481 0.00000 -0.00640 -0.00508 4.65136 R3 4.96948 0.00341 0.00000 0.02141 0.02169 4.99118 R4 7.51402 -0.00160 0.00000 0.07708 0.07680 7.59082 R5 6.56866 0.01344 0.00000 0.10124 0.10128 6.66994 R6 4.03228 -0.02287 0.00000 0.01162 0.01169 4.04397 R7 2.67163 0.02851 0.00000 0.03008 0.02984 2.70148 R8 3.92457 0.01731 0.00000 0.05942 0.05971 3.98428 R9 6.22604 -0.00770 0.00000 0.03441 0.03429 6.26033 R10 3.66369 -0.02277 0.00000 0.02857 0.02895 3.69264 R11 6.30242 -0.01304 0.00000 0.11264 0.11281 6.41523 R12 4.95688 0.05460 0.00000 -0.06879 -0.06934 4.88754 R13 6.62334 -0.00717 0.00000 -0.01254 -0.01243 6.61091 R14 8.03455 -0.00044 0.00000 0.06439 0.06371 8.09825 R15 2.75923 0.00125 0.00000 -0.01587 -0.01576 2.74347 R16 4.83913 -0.02288 0.00000 -0.07303 -0.07380 4.76534 R17 2.04764 -0.00490 0.00000 -0.00603 -0.00575 2.04189 R18 2.03236 -0.00860 0.00000 -0.00303 -0.00278 2.02958 R19 5.99301 0.01282 0.00000 0.13871 0.13894 6.13194 R20 2.52004 -0.00067 0.00000 0.00826 0.00859 2.52862 R21 6.58145 -0.00344 0.00000 0.00115 0.00119 6.58264 R22 2.04791 -0.00344 0.00000 -0.01095 -0.01105 2.03686 R23 5.29997 -0.00318 0.00000 -0.05053 -0.05111 5.24886 R24 4.85707 0.00619 0.00000 -0.06283 -0.06286 4.79421 R25 2.04414 -0.00461 0.00000 -0.01144 -0.01131 2.03283 R26 2.04654 -0.00513 0.00000 -0.00496 -0.00435 2.04219 A1 1.79091 0.00033 0.00000 -0.00557 -0.00642 1.78449 A2 0.90544 -0.00498 0.00000 -0.00864 -0.00827 0.89717 A3 0.83611 -0.00216 0.00000 0.00060 -0.00012 0.83599 A4 1.21185 -0.00608 0.00000 -0.01518 -0.01554 1.19631 A5 0.43396 0.01484 0.00000 0.02148 0.02176 0.45572 A6 0.89524 -0.00295 0.00000 -0.00530 -0.00567 0.88957 A7 1.77707 0.00231 0.00000 0.01827 0.01848 1.79555 A8 0.88714 -0.00361 0.00000 -0.01832 -0.01825 0.86889 A9 1.50890 0.00423 0.00000 0.01424 0.01421 1.52311 A10 2.05812 0.00037 0.00000 0.02023 0.02059 2.07872 A11 2.54758 0.00428 0.00000 0.05298 0.05225 2.59982 A12 1.52247 0.00148 0.00000 -0.00424 -0.00369 1.51878 A13 0.49090 0.00394 0.00000 0.03005 0.03021 0.52111 A14 1.45523 -0.00112 0.00000 -0.00891 -0.00825 1.44698 A15 1.84147 -0.00255 0.00000 -0.00249 -0.00319 1.83828 A16 0.36823 0.00478 0.00000 0.01379 0.01355 0.38178 A17 0.88868 0.04409 0.00000 0.00310 0.00300 0.89168 A18 1.27859 0.00406 0.00000 -0.01437 -0.01458 1.26400 A19 0.99556 0.00393 0.00000 0.00612 0.00577 1.00132 A20 1.64825 -0.00099 0.00000 -0.01336 -0.01386 1.63439 A21 1.60112 -0.01046 0.00000 -0.01419 -0.01465 1.58647 A22 0.55057 0.03771 0.00000 -0.00977 -0.00976 0.54081 A23 0.43594 -0.00198 0.00000 -0.01176 -0.01181 0.42413 A24 1.95703 0.00569 0.00000 -0.01106 -0.01067 1.94636 A25 1.68415 -0.00675 0.00000 0.00642 0.00624 1.69039 A26 0.70031 0.01479 0.00000 -0.00058 -0.00053 0.69978 A27 2.10913 0.00079 0.00000 -0.01900 -0.01911 2.09002 A28 2.03956 -0.00085 0.00000 0.00248 0.00201 2.04157 A29 2.01237 0.00010 0.00000 0.01392 0.01368 2.02605 A30 1.35615 -0.00510 0.00000 -0.01403 -0.01364 1.34251 A31 1.89831 0.00350 0.00000 0.02505 0.02556 1.92387 A32 2.29191 0.00778 0.00000 0.00645 0.00628 2.29819 A33 2.11785 0.00153 0.00000 0.01654 0.01620 2.13405 A34 0.62226 -0.00484 0.00000 0.02192 0.02226 0.64452 A35 2.05417 0.00046 0.00000 0.00044 0.00027 2.05445 A36 2.01919 0.00536 0.00000 0.02563 0.02501 2.04420 A37 2.07197 -0.00052 0.00000 -0.00600 -0.00626 2.06571 A38 1.65566 -0.01008 0.00000 0.00435 0.00450 1.66017 A39 0.39555 -0.00768 0.00000 0.00368 0.00433 0.39988 A40 0.39082 0.05033 0.00000 0.00788 0.00879 0.39961 A41 1.85071 -0.00943 0.00000 0.02849 0.02856 1.87927 A42 1.86074 0.01069 0.00000 -0.02068 -0.02113 1.83961 A43 2.14598 0.00397 0.00000 -0.00167 -0.00190 2.14408 A44 2.08397 0.00089 0.00000 0.01465 0.01468 2.09865 A45 0.66111 0.03588 0.00000 0.01387 0.01515 0.67626 A46 2.01275 -0.00322 0.00000 -0.02044 -0.02054 1.99221 D1 -1.13214 0.00839 0.00000 0.01707 0.01644 -1.11570 D2 0.28173 0.00787 0.00000 0.00192 0.00202 0.28375 D3 0.40603 -0.00357 0.00000 -0.02300 -0.02375 0.38228 D4 0.35345 -0.00444 0.00000 0.02216 0.02568 0.37913 D5 -0.78243 -0.00272 0.00000 -0.00218 -0.00305 -0.78549 D6 -0.83502 -0.00360 0.00000 0.04299 0.04638 -0.78864 D7 -0.43761 -0.00069 0.00000 0.00262 0.00174 -0.43587 D8 0.97625 -0.00121 0.00000 -0.01253 -0.01268 0.96357 D9 -2.71929 0.00080 0.00000 -0.04258 -0.04269 -2.76197 D10 -1.30542 0.00028 0.00000 -0.05773 -0.05711 -1.36253 D11 0.00682 -0.01324 0.00000 -0.00967 -0.01004 -0.00322 D12 -2.10597 -0.02365 0.00000 -0.07602 -0.07573 -2.18170 D13 2.15606 -0.02700 0.00000 -0.09608 -0.09556 2.06050 D14 -0.86872 -0.00027 0.00000 0.01286 0.01257 -0.85614 D15 -2.98151 -0.01068 0.00000 -0.05349 -0.05311 -3.03462 D16 1.28052 -0.01403 0.00000 -0.07355 -0.07294 1.20758 D17 0.45078 0.00216 0.00000 0.01374 0.01297 0.46375 D18 -1.66201 -0.00825 0.00000 -0.05261 -0.05272 -1.71473 D19 2.60002 -0.01160 0.00000 -0.07268 -0.07255 2.52747 D20 1.19910 0.01020 0.00000 -0.01190 -0.01096 1.18813 D21 0.14742 -0.00314 0.00000 -0.00034 0.00016 0.14758 D22 -0.18580 0.00300 0.00000 0.00385 0.00484 -0.18096 D23 0.49290 0.00150 0.00000 -0.01104 -0.01025 0.48266 D24 0.86071 -0.00222 0.00000 -0.00836 -0.00816 0.85255 D25 -2.00493 0.01002 0.00000 0.05018 0.04821 -1.95673 D26 -3.05662 -0.00332 0.00000 0.06174 0.05933 -2.99728 D27 2.89335 0.00281 0.00000 0.06593 0.06401 2.95736 D28 -0.96107 0.00049 0.00000 0.00231 0.00252 -0.95854 D29 -0.59326 -0.00324 0.00000 0.00500 0.00461 -0.58865 D30 -0.07104 -0.01525 0.00000 0.00394 0.00370 -0.06733 D31 -2.17774 -0.01384 0.00000 -0.01130 -0.01124 -2.18898 D32 0.50377 -0.00844 0.00000 -0.00870 -0.00877 0.49500 D33 0.24782 -0.00867 0.00000 0.01322 0.01276 0.26058 D34 -1.85888 -0.00726 0.00000 -0.00202 -0.00218 -1.86107 D35 0.82263 -0.00185 0.00000 0.00058 0.00028 0.82291 D36 0.79724 0.02827 0.00000 0.00291 0.00251 0.79975 D37 -1.30946 0.02968 0.00000 -0.01233 -0.01243 -1.32189 D38 1.37205 0.03509 0.00000 -0.00973 -0.00997 1.36208 D39 -1.16077 0.00216 0.00000 -0.00289 -0.00295 -1.16372 D40 1.67983 0.00754 0.00000 0.03700 0.03731 1.71714 D41 -0.72773 -0.00718 0.00000 0.00618 0.00656 -0.72117 D42 0.86485 -0.00237 0.00000 0.04244 0.04207 0.90692 D43 -3.10580 -0.01330 0.00000 -0.01628 -0.01591 -3.12171 D44 -1.51321 -0.00850 0.00000 0.01998 0.01960 -1.49361 D45 0.74346 -0.00260 0.00000 0.00634 0.00609 0.74954 D46 -2.69913 0.00277 0.00000 0.04624 0.04634 -2.65279 D47 -1.52754 -0.00905 0.00000 0.00369 0.00355 -1.52399 D48 1.31306 -0.00367 0.00000 0.04358 0.04381 1.35687 D49 1.04629 0.00949 0.00000 0.01760 0.01768 1.06397 D50 1.39689 -0.00052 0.00000 0.00921 0.00915 1.40605 D51 0.70695 -0.03793 0.00000 -0.00689 -0.00644 0.70051 D52 -0.46781 0.00620 0.00000 0.03823 0.03847 -0.42934 D53 2.98994 0.00057 0.00000 0.07005 0.07043 3.06037 D54 0.34310 0.01311 0.00000 -0.01810 -0.01867 0.32443 D55 0.69370 0.00310 0.00000 -0.02649 -0.02719 0.66651 D56 0.00376 -0.03431 0.00000 -0.04259 -0.04278 -0.03903 D57 2.97775 0.00060 0.00000 -0.00319 -0.00316 2.97459 D58 0.15231 -0.00503 0.00000 0.02863 0.02880 0.18112 Item Value Threshold Converged? Maximum Force 0.054597 0.000450 NO RMS Force 0.014080 0.000300 NO Maximum Displacement 0.124684 0.001800 NO RMS Displacement 0.027957 0.001200 NO Predicted change in Energy=-1.069369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208616 1.142151 0.190015 2 6 0 1.440134 -0.045662 -0.395821 3 6 0 0.991196 -1.239029 0.250687 4 6 0 -0.959878 -1.167684 0.169578 5 6 0 -1.423233 0.075389 -0.420122 6 6 0 -1.249987 1.258912 0.179663 7 1 0 1.259240 -2.145878 -0.354894 8 1 0 1.293072 -1.253422 1.299123 9 1 0 -1.128108 -2.071849 -0.397620 10 1 0 1.352826 2.087014 -0.324879 11 1 0 1.081569 1.174405 1.176166 12 1 0 -1.136289 -1.285497 1.222429 13 1 0 1.632876 -0.126355 -1.480434 14 1 0 -1.694022 0.064927 -1.463363 15 1 0 -1.127699 1.361556 1.243475 16 1 0 -1.540266 2.171030 -0.321983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344509 0.000000 3 C 2.391855 1.429560 0.000000 4 C 3.168299 2.708998 1.954063 0.000000 5 C 2.904631 2.866028 2.829691 1.451783 0.000000 6 C 2.461395 3.044642 3.356733 2.443897 1.338089 7 H 3.333259 2.108389 1.122920 2.481213 3.483381 8 H 2.641216 2.086420 1.091126 2.521708 3.478485 9 H 4.016888 3.271285 2.367560 1.080523 2.167542 10 H 1.085670 2.135641 3.394792 4.023201 3.429608 11 H 0.994825 2.021950 2.586377 3.265901 3.167019 12 H 3.529580 3.285405 2.339367 1.074009 2.152283 13 H 2.139978 1.104557 2.155592 3.244885 3.241105 14 H 3.509897 3.312825 3.442189 2.173659 1.077862 15 H 2.572214 3.355790 3.498341 2.752903 2.123470 16 H 2.979444 3.715099 4.285412 3.424251 2.101200 6 7 8 9 10 6 C 0.000000 7 H 4.263163 0.000000 8 H 3.745953 1.879732 0.000000 9 H 3.382614 2.388877 3.067715 0.000000 10 H 2.777579 4.234032 3.714763 4.843188 0.000000 11 H 2.536989 3.660600 2.440123 4.230561 1.777518 12 H 2.752146 2.994455 2.430784 1.800826 4.468074 13 H 3.603579 2.341990 3.018557 3.546895 2.512517 14 H 2.079014 3.852027 4.276927 2.453951 3.829917 15 H 1.075726 4.533691 3.563895 3.805452 3.023082 16 H 1.080680 5.145289 4.731032 4.263522 2.894312 11 12 13 14 15 11 H 0.000000 12 H 3.312424 0.000000 13 H 3.008894 4.039475 0.000000 14 H 3.987726 3.057481 3.332436 0.000000 15 H 2.218202 2.647151 4.153834 3.054331 0.000000 16 H 3.179894 3.807359 4.085194 2.400429 1.810005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817090 -1.447362 0.165961 2 6 0 -1.381305 -0.382128 -0.429557 3 6 0 -1.319038 0.890644 0.218377 4 6 0 0.566013 1.403100 0.170096 5 6 0 1.388386 0.354321 -0.405613 6 6 0 1.564711 -0.827260 0.197096 7 1 0 -1.834185 1.676776 -0.396090 8 1 0 -1.629686 0.814357 1.261561 9 1 0 0.467447 2.316478 -0.398723 10 1 0 -0.664695 -2.392237 -0.346546 11 1 0 -0.703345 -1.440542 1.154238 12 1 0 0.681073 1.567865 1.225136 13 1 0 -1.570460 -0.362231 -1.517615 14 1 0 1.661874 0.445086 -1.444243 15 1 0 1.460044 -0.961849 1.259225 16 1 0 2.121878 -1.611592 -0.295100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6149020 3.4857581 2.2901241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4189699164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002109 -0.002113 0.005238 Ang= 0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724293. 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) = -231.610564762 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045748128 -0.005216442 -0.085618864 2 6 -0.008093594 0.035681291 -0.023252250 3 6 -0.027134285 -0.024420134 -0.017387560 4 6 0.052740467 -0.015940785 0.004986575 5 6 0.009659890 0.008094695 0.003191405 6 6 -0.035752323 -0.002447189 -0.002431837 7 1 -0.008299468 0.015748263 0.026463130 8 1 -0.012704648 -0.011149421 -0.006076013 9 1 -0.008793282 0.003681718 0.003582801 10 1 0.000886353 -0.008605110 0.004281305 11 1 -0.014235782 0.006205933 0.072607693 12 1 -0.006583545 -0.001284406 0.001450738 13 1 -0.001906158 0.007182546 0.019162361 14 1 0.002131342 -0.000900881 0.001570364 15 1 0.006883884 -0.003537381 -0.002942353 16 1 0.005453020 -0.003092697 0.000412504 ------------------------------------------------------------------- Cartesian Forces: Max 0.085618864 RMS 0.022876369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045220649 RMS 0.012725042 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15452 -0.00484 0.00040 0.01478 0.01762 Eigenvalues --- 0.01791 0.01963 0.02100 0.02263 0.02386 Eigenvalues --- 0.02815 0.03221 0.03311 0.03438 0.03862 Eigenvalues --- 0.04109 0.04705 0.05057 0.05648 0.06134 Eigenvalues --- 0.06447 0.08437 0.09444 0.09917 0.11772 Eigenvalues --- 0.14380 0.14704 0.14949 0.19068 0.22980 Eigenvalues --- 0.26357 0.27939 0.30386 0.31617 0.35841 Eigenvalues --- 0.38141 0.40052 0.43297 0.62566 0.79256 Eigenvalues --- 1.00606 1.580361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R23 R16 D58 1 0.43043 -0.36843 -0.24776 0.24272 0.17764 D52 D10 R7 R6 D53 1 -0.17373 0.17081 -0.16431 0.15543 0.14213 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02077 0.06153 -0.05904 -0.15452 2 R2 -0.35142 -0.36843 -0.00762 -0.00484 3 R3 0.22323 0.02199 0.00771 0.00040 4 R4 0.09946 -0.04821 -0.00019 0.01478 5 R5 0.01790 -0.11807 0.00045 0.01762 6 R6 -0.12705 0.15543 0.00093 0.01791 7 R7 -0.02119 -0.16431 -0.00024 0.01963 8 R8 0.19911 -0.11882 0.00076 0.02100 9 R9 -0.18132 -0.03963 -0.00057 0.02263 10 R10 0.11888 0.43043 0.00055 0.02386 11 R11 0.18422 -0.04256 -0.00046 0.02815 12 R12 0.13835 0.01808 0.00064 0.03221 13 R13 -0.11461 0.12399 0.00226 0.03311 14 R14 -0.16669 0.05836 -0.00267 0.03438 15 R15 -0.13517 -0.09965 0.00359 0.03862 16 R16 -0.22316 0.24272 0.00186 0.04109 17 R17 -0.13429 0.01669 -0.00130 0.04705 18 R18 0.06060 -0.01172 0.00077 0.05057 19 R19 0.20465 0.10112 0.00136 0.05648 20 R20 0.02009 0.08427 -0.00519 0.06134 21 R21 -0.13053 0.06028 0.00639 0.06447 22 R22 0.17682 -0.02891 0.00200 0.08437 23 R23 -0.19301 -0.24776 0.00262 0.09444 24 R24 -0.21378 0.07347 -0.00344 0.09917 25 R25 0.17593 -0.01203 -0.00127 0.11772 26 R26 0.16512 -0.01272 -0.00154 0.14380 27 A1 -0.02011 0.06475 -0.00217 0.14704 28 A2 0.07365 -0.00024 -0.00378 0.14949 29 A3 0.03689 0.03058 -0.00046 0.19068 30 A4 -0.00018 0.02270 -0.01676 0.22980 31 A5 0.04672 0.06699 0.01180 0.26357 32 A6 -0.00107 0.00923 0.00607 0.27939 33 A7 0.00096 -0.00782 0.00134 0.30386 34 A8 -0.04336 0.04000 0.00273 0.31617 35 A9 0.05277 0.01955 -0.00024 0.35841 36 A10 0.02355 0.02478 0.00694 0.38141 37 A11 -0.01917 0.03269 0.00043 0.40052 38 A12 0.02548 -0.06259 -0.00702 0.43297 39 A13 -0.04276 0.00757 0.00948 0.62566 40 A14 0.02330 0.09379 -0.02823 0.79256 41 A15 0.00375 -0.08379 0.12589 1.00606 42 A16 -0.02951 -0.00119 0.00053 1.58036 43 A17 -0.01611 -0.06153 0.000001000.00000 44 A18 -0.00963 -0.02023 0.000001000.00000 45 A19 -0.07425 -0.05406 0.000001000.00000 46 A20 0.00733 -0.04497 0.000001000.00000 47 A21 0.01002 0.03115 0.000001000.00000 48 A22 0.01799 -0.06238 0.000001000.00000 49 A23 0.05376 -0.00709 0.000001000.00000 50 A24 -0.09707 -0.05577 0.000001000.00000 51 A25 -0.05298 -0.07601 0.000001000.00000 52 A26 -0.01172 0.03235 0.000001000.00000 53 A27 -0.03285 -0.05031 0.000001000.00000 54 A28 0.02198 0.04656 0.000001000.00000 55 A29 0.05795 0.04524 0.000001000.00000 56 A30 -0.10829 -0.07043 0.000001000.00000 57 A31 0.10039 -0.04831 0.000001000.00000 58 A32 -0.09004 -0.03700 0.000001000.00000 59 A33 0.00633 -0.03919 0.000001000.00000 60 A34 0.04742 0.07051 0.000001000.00000 61 A35 0.01096 -0.00234 0.000001000.00000 62 A36 -0.03152 -0.09716 0.000001000.00000 63 A37 -0.03049 0.03351 0.000001000.00000 64 A38 0.08646 0.06986 0.000001000.00000 65 A39 0.05517 0.01605 0.000001000.00000 66 A40 0.02769 -0.04513 0.000001000.00000 67 A41 0.10430 0.08308 0.000001000.00000 68 A42 0.10116 0.07965 0.000001000.00000 69 A43 -0.03771 -0.03087 0.000001000.00000 70 A44 0.03937 -0.04294 0.000001000.00000 71 A45 0.06710 -0.05017 0.000001000.00000 72 A46 -0.01374 -0.01571 0.000001000.00000 73 D1 -0.00231 -0.04277 0.000001000.00000 74 D2 0.03570 0.02586 0.000001000.00000 75 D3 -0.11922 -0.05116 0.000001000.00000 76 D4 -0.10503 0.06728 0.000001000.00000 77 D5 0.00793 -0.09381 0.000001000.00000 78 D6 0.02213 0.02463 0.000001000.00000 79 D7 0.01406 -0.06923 0.000001000.00000 80 D8 0.05207 -0.00059 0.000001000.00000 81 D9 -0.04825 0.10218 0.000001000.00000 82 D10 -0.01025 0.17081 0.000001000.00000 83 D11 0.01780 -0.04753 0.000001000.00000 84 D12 0.03419 -0.07456 0.000001000.00000 85 D13 0.04287 0.04581 0.000001000.00000 86 D14 -0.00630 -0.01170 0.000001000.00000 87 D15 0.01008 -0.03874 0.000001000.00000 88 D16 0.01877 0.08164 0.000001000.00000 89 D17 0.06422 0.02601 0.000001000.00000 90 D18 0.08060 -0.00103 0.000001000.00000 91 D19 0.08929 0.11935 0.000001000.00000 92 D20 -0.01703 -0.01607 0.000001000.00000 93 D21 0.02324 -0.12458 0.000001000.00000 94 D22 -0.02019 -0.10480 0.000001000.00000 95 D23 -0.03785 -0.01903 0.000001000.00000 96 D24 -0.00998 -0.05168 0.000001000.00000 97 D25 -0.00267 0.10683 0.000001000.00000 98 D26 0.03759 -0.00169 0.000001000.00000 99 D27 -0.00584 0.01810 0.000001000.00000 100 D28 -0.07624 0.00440 0.000001000.00000 101 D29 -0.04837 -0.02824 0.000001000.00000 102 D30 0.04195 -0.00331 0.000001000.00000 103 D31 0.04145 0.00722 0.000001000.00000 104 D32 -0.04202 0.02598 0.000001000.00000 105 D33 0.00908 0.01635 0.000001000.00000 106 D34 0.00857 0.02688 0.000001000.00000 107 D35 -0.07489 0.04564 0.000001000.00000 108 D36 0.02758 -0.03988 0.000001000.00000 109 D37 0.02707 -0.02935 0.000001000.00000 110 D38 -0.05639 -0.01059 0.000001000.00000 111 D39 0.00950 0.04284 0.000001000.00000 112 D40 -0.05330 0.01271 0.000001000.00000 113 D41 0.11662 0.03486 0.000001000.00000 114 D42 0.07949 -0.04562 0.000001000.00000 115 D43 -0.04926 0.12569 0.000001000.00000 116 D44 -0.08639 0.04521 0.000001000.00000 117 D45 -0.08705 -0.06305 0.000001000.00000 118 D46 -0.14985 -0.09318 0.000001000.00000 119 D47 0.05546 0.00469 0.000001000.00000 120 D48 -0.00734 -0.02544 0.000001000.00000 121 D49 0.05219 0.03573 0.000001000.00000 122 D50 0.11457 0.05198 0.000001000.00000 123 D51 0.02177 0.08710 0.000001000.00000 124 D52 -0.07168 -0.17373 0.000001000.00000 125 D53 -0.02727 0.14213 0.000001000.00000 126 D54 0.00742 -0.00866 0.000001000.00000 127 D55 0.06979 0.00759 0.000001000.00000 128 D56 -0.02300 0.04271 0.000001000.00000 129 D57 -0.01444 -0.13822 0.000001000.00000 130 D58 0.02998 0.17764 0.000001000.00000 RFO step: Lambda0=1.997324436D-02 Lambda=-2.52649440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.03189840 RMS(Int)= 0.00105926 Iteration 2 RMS(Cart)= 0.00080209 RMS(Int)= 0.00044501 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00044500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54075 -0.02609 0.00000 -0.00668 -0.00758 2.53317 R2 4.65136 0.02476 0.00000 -0.08831 -0.08825 4.56312 R3 4.99118 0.01099 0.00000 0.00951 0.00945 5.00063 R4 7.59082 -0.00539 0.00000 -0.00220 -0.00279 7.58803 R5 6.66994 0.01192 0.00000 -0.12845 -0.12886 6.54108 R6 4.04397 -0.02753 0.00000 -0.00894 -0.00819 4.03578 R7 2.70148 0.02571 0.00000 -0.01867 -0.01894 2.68254 R8 3.98428 0.00240 0.00000 -0.02572 -0.02574 3.95854 R9 6.26033 -0.00243 0.00000 -0.14860 -0.14839 6.11194 R10 3.69264 -0.01687 0.00000 -0.00691 -0.00664 3.68600 R11 6.41523 -0.01631 0.00000 -0.01875 -0.01898 6.39625 R12 4.88754 0.04522 0.00000 0.10607 0.10690 4.99444 R13 6.61091 -0.00222 0.00000 -0.00279 -0.00232 6.60858 R14 8.09825 0.00176 0.00000 -0.08752 -0.08826 8.01000 R15 2.74347 0.01361 0.00000 -0.01930 -0.01890 2.72458 R16 4.76534 -0.01371 0.00000 -0.03422 -0.03425 4.73109 R17 2.04189 0.00064 0.00000 -0.01286 -0.01230 2.02959 R18 2.02958 -0.00584 0.00000 -0.00368 -0.00349 2.02609 R19 6.13194 0.00174 0.00000 -0.04392 -0.04460 6.08734 R20 2.52862 -0.01263 0.00000 0.00764 0.00821 2.53683 R21 6.58264 -0.02544 0.00000 -0.02561 -0.02533 6.55730 R22 2.03686 -0.00043 0.00000 -0.00749 -0.00734 2.02952 R23 5.24886 0.00058 0.00000 -0.06061 -0.06051 5.18835 R24 4.79421 0.00351 0.00000 0.02908 0.02936 4.82357 R25 2.03283 -0.00148 0.00000 -0.00611 -0.00609 2.02673 R26 2.04219 -0.00569 0.00000 -0.01081 -0.01013 2.03206 A1 1.78449 0.00196 0.00000 -0.00567 -0.00536 1.77913 A2 0.89717 -0.00061 0.00000 0.00299 0.00321 0.90038 A3 0.83599 -0.00036 0.00000 -0.00063 -0.00018 0.83581 A4 1.19631 -0.00210 0.00000 -0.00053 -0.00037 1.19595 A5 0.45572 0.00299 0.00000 0.03787 0.03895 0.49467 A6 0.88957 -0.00035 0.00000 0.00158 0.00154 0.89111 A7 1.79555 0.00473 0.00000 -0.03262 -0.03401 1.76153 A8 0.86889 -0.00130 0.00000 -0.00729 -0.00723 0.86166 A9 1.52311 0.00110 0.00000 0.01136 0.01092 1.53403 A10 2.07872 0.00104 0.00000 0.00441 0.00400 2.08272 A11 2.59982 -0.02113 0.00000 -0.00439 -0.00489 2.59494 A12 1.51878 -0.00022 0.00000 0.00891 0.00885 1.52763 A13 0.52111 -0.02214 0.00000 -0.00872 -0.00847 0.51264 A14 1.44698 -0.00157 0.00000 0.02271 0.02238 1.46936 A15 1.83828 -0.00052 0.00000 -0.01432 -0.01374 1.82454 A16 0.38178 0.00115 0.00000 -0.00189 -0.00152 0.38027 A17 0.89168 0.03748 0.00000 0.00104 0.00126 0.89293 A18 1.26400 0.00161 0.00000 0.00447 0.00422 1.26822 A19 1.00132 0.00177 0.00000 -0.01989 -0.01967 0.98165 A20 1.63439 -0.00027 0.00000 -0.00087 -0.00050 1.63389 A21 1.58647 -0.01335 0.00000 0.01458 0.01450 1.60097 A22 0.54081 0.03475 0.00000 0.00183 0.00163 0.54244 A23 0.42413 -0.00090 0.00000 0.00687 0.00683 0.43096 A24 1.94636 0.00325 0.00000 -0.00392 -0.00438 1.94198 A25 1.69039 -0.00235 0.00000 -0.03777 -0.03770 1.65269 A26 0.69978 0.00430 0.00000 0.03598 0.03658 0.73636 A27 2.09002 0.00155 0.00000 0.00425 0.00431 2.09433 A28 2.04157 -0.00253 0.00000 0.01929 0.01891 2.06048 A29 2.02605 0.00070 0.00000 -0.00922 -0.00980 2.01624 A30 1.34251 0.00046 0.00000 -0.03843 -0.03961 1.30290 A31 1.92387 0.00137 0.00000 0.00166 0.00132 1.92519 A32 2.29819 0.00291 0.00000 -0.02240 -0.02310 2.27509 A33 2.13405 0.00331 0.00000 -0.01902 -0.01920 2.11485 A34 0.64452 -0.01310 0.00000 0.00243 0.00280 0.64732 A35 2.05445 -0.00247 0.00000 0.00353 0.00290 2.05735 A36 2.04420 -0.00039 0.00000 -0.02416 -0.02458 2.01962 A37 2.06571 -0.00042 0.00000 0.00185 0.00091 2.06662 A38 1.66017 -0.00812 0.00000 0.01453 0.01454 1.67471 A39 0.39988 -0.00627 0.00000 0.00223 0.00254 0.40241 A40 0.39961 0.04373 0.00000 0.01434 0.01465 0.41426 A41 1.87927 -0.00837 0.00000 0.01526 0.01547 1.89474 A42 1.83961 0.00758 0.00000 0.04234 0.04263 1.88225 A43 2.14408 -0.00046 0.00000 -0.01240 -0.01336 2.13071 A44 2.09865 0.00155 0.00000 -0.01037 -0.01069 2.08796 A45 0.67626 0.03135 0.00000 -0.00038 -0.00038 0.67588 A46 1.99221 0.00163 0.00000 0.00546 0.00504 1.99725 D1 -1.11570 0.00611 0.00000 -0.01449 -0.01423 -1.12993 D2 0.28375 0.00401 0.00000 0.01618 0.01613 0.29987 D3 0.38228 -0.00132 0.00000 -0.01680 -0.01694 0.36534 D4 0.37913 -0.00874 0.00000 -0.04412 -0.04389 0.33524 D5 -0.78549 -0.00002 0.00000 -0.00476 -0.00464 -0.79012 D6 -0.78864 -0.00744 0.00000 -0.03207 -0.03159 -0.82023 D7 -0.43587 0.00213 0.00000 -0.00771 -0.00769 -0.44356 D8 0.96357 0.00004 0.00000 0.02296 0.02267 0.98624 D9 -2.76197 -0.00086 0.00000 0.04576 0.04500 -2.71697 D10 -1.36253 -0.00296 0.00000 0.07643 0.07536 -1.28717 D11 -0.00322 -0.00638 0.00000 -0.01023 -0.01027 -0.01349 D12 -2.18170 -0.01387 0.00000 -0.01151 -0.01170 -2.19340 D13 2.06050 -0.01470 0.00000 0.05419 0.05336 2.11387 D14 -0.85614 -0.00013 0.00000 -0.01813 -0.01794 -0.87408 D15 -3.03462 -0.00762 0.00000 -0.01940 -0.01937 -3.05399 D16 1.20758 -0.00845 0.00000 0.04629 0.04570 1.25328 D17 0.46375 -0.00302 0.00000 0.02726 0.02735 0.49109 D18 -1.71473 -0.01051 0.00000 0.02599 0.02592 -1.68882 D19 2.52747 -0.01134 0.00000 0.09168 0.09098 2.61845 D20 1.18813 0.00241 0.00000 0.01483 0.01475 1.20289 D21 0.14758 -0.00035 0.00000 -0.02264 -0.02247 0.12511 D22 -0.18096 0.00344 0.00000 -0.01806 -0.01735 -0.19831 D23 0.48266 0.00056 0.00000 0.01497 0.01542 0.49808 D24 0.85255 -0.00088 0.00000 0.00503 0.00473 0.85728 D25 -1.95673 -0.00551 0.00000 -0.01353 -0.01388 -1.97061 D26 -2.99728 -0.00828 0.00000 -0.05101 -0.05111 -3.04839 D27 2.95736 -0.00449 0.00000 -0.04642 -0.04599 2.91138 D28 -0.95854 0.00193 0.00000 -0.00763 -0.00703 -0.96557 D29 -0.58865 0.00050 0.00000 -0.01756 -0.01771 -0.60636 D30 -0.06733 -0.00727 0.00000 0.00324 0.00327 -0.06407 D31 -2.18898 -0.00806 0.00000 0.03553 0.03530 -2.15368 D32 0.49500 -0.00383 0.00000 -0.00834 -0.00871 0.48629 D33 0.26058 -0.00575 0.00000 0.00908 0.00913 0.26971 D34 -1.86107 -0.00654 0.00000 0.04138 0.04117 -1.81990 D35 0.82291 -0.00231 0.00000 -0.00249 -0.00284 0.82007 D36 0.79975 0.02789 0.00000 0.01241 0.01204 0.81179 D37 -1.32189 0.02710 0.00000 0.04471 0.04407 -1.27782 D38 1.36208 0.03133 0.00000 0.00084 0.00006 1.36214 D39 -1.16372 -0.00035 0.00000 0.00345 0.00362 -1.16009 D40 1.71714 0.00137 0.00000 -0.05627 -0.05628 1.66086 D41 -0.72117 -0.00354 0.00000 0.00723 0.00734 -0.71383 D42 0.90692 -0.01580 0.00000 -0.00916 -0.00924 0.89769 D43 -3.12171 -0.00458 0.00000 -0.02867 -0.02888 3.13260 D44 -1.49361 -0.01684 0.00000 -0.04506 -0.04546 -1.53907 D45 0.74954 -0.00075 0.00000 -0.05226 -0.05180 0.69774 D46 -2.65279 0.00097 0.00000 -0.11198 -0.11170 -2.76449 D47 -1.52399 -0.00429 0.00000 -0.00910 -0.00891 -1.53290 D48 1.35687 -0.00257 0.00000 -0.06881 -0.06881 1.28806 D49 1.06397 0.00475 0.00000 0.00773 0.00800 1.07197 D50 1.40605 -0.00334 0.00000 0.01102 0.01160 1.41764 D51 0.70051 -0.03712 0.00000 0.00353 0.00422 0.70474 D52 -0.42934 0.00581 0.00000 -0.07647 -0.07609 -0.50543 D53 3.06037 -0.00401 0.00000 -0.01704 -0.01688 3.04349 D54 0.32443 0.02019 0.00000 0.01521 0.01496 0.33939 D55 0.66651 0.01210 0.00000 0.01850 0.01856 0.68506 D56 -0.03903 -0.02168 0.00000 0.01102 0.01118 -0.02784 D57 2.97459 0.00437 0.00000 -0.01660 -0.01614 2.95845 D58 0.18112 -0.00545 0.00000 0.04284 0.04307 0.22418 Item Value Threshold Converged? Maximum Force 0.045221 0.000450 NO RMS Force 0.012725 0.000300 NO Maximum Displacement 0.164359 0.001800 NO RMS Displacement 0.032093 0.001200 NO Predicted change in Energy=-3.810301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190723 1.131566 0.187995 2 6 0 1.415567 -0.052916 -0.397991 3 6 0 0.985596 -1.241312 0.248486 4 6 0 -0.961660 -1.169176 0.161136 5 6 0 -1.413138 0.064277 -0.433424 6 6 0 -1.221408 1.242606 0.180506 7 1 0 1.263870 -2.141044 -0.328991 8 1 0 1.264029 -1.266986 1.303360 9 1 0 -1.148725 -2.083957 -0.369605 10 1 0 1.347457 2.076992 -0.312261 11 1 0 1.113292 1.216448 1.211951 12 1 0 -1.100023 -1.248745 1.221350 13 1 0 1.545901 -0.074002 -1.538683 14 1 0 -1.628056 0.065379 -1.485675 15 1 0 -1.167693 1.326440 1.248376 16 1 0 -1.485686 2.154432 -0.324514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340497 0.000000 3 C 2.382496 1.419539 0.000000 4 C 3.150697 2.685120 1.950549 0.000000 5 C 2.881903 2.831353 2.814869 1.441784 0.000000 6 C 2.414698 2.994440 3.323452 2.425806 1.342434 7 H 3.314002 2.094768 1.104733 2.477446 3.469974 8 H 2.646217 2.095596 1.091303 2.503584 3.457731 9 H 4.015411 3.271318 2.376429 1.074012 2.165386 10 H 1.081042 2.132720 3.384748 4.011700 3.418566 11 H 1.030382 2.072334 2.642945 3.331793 3.227632 12 H 3.461390 3.221872 2.301375 1.072160 2.135496 13 H 2.135642 1.148308 2.206927 3.221282 3.161745 14 H 3.447237 3.234299 3.397931 2.163376 1.073975 15 H 2.593167 3.359521 3.497111 2.729953 2.117015 16 H 2.910685 3.646238 4.238707 3.399534 2.094248 6 7 8 9 10 6 C 0.000000 7 H 4.229100 0.000000 8 H 3.706244 1.851634 0.000000 9 H 3.372525 2.413612 3.047562 0.000000 10 H 2.745558 4.218897 3.714752 4.852598 0.000000 11 H 2.552526 3.697288 2.489684 4.302408 1.765954 12 H 2.702761 2.964413 2.365544 1.797523 4.404843 13 H 3.513839 2.411548 3.095137 3.559167 2.484002 14 H 2.080236 3.816996 4.232974 2.468809 3.778513 15 H 1.072501 4.519296 3.555581 3.774789 3.053670 16 H 1.075321 5.100117 4.681560 4.252002 2.834228 11 12 13 14 15 11 H 0.000000 12 H 3.313009 0.000000 13 H 3.068942 3.999839 0.000000 14 H 4.014615 3.055114 3.177458 0.000000 15 H 2.283926 2.576216 4.134312 3.045856 0.000000 16 H 3.161523 3.757665 3.953560 2.394307 1.805734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803559 -1.437444 0.162678 2 6 0 -1.358126 -0.372642 -0.433631 3 6 0 -1.314592 0.888998 0.215568 4 6 0 0.567419 1.399329 0.168251 5 6 0 1.377574 0.356732 -0.410869 6 6 0 1.532091 -0.826115 0.204864 7 1 0 -1.835670 1.666033 -0.371909 8 1 0 -1.610067 0.829314 1.264413 9 1 0 0.485073 2.329055 -0.363099 10 1 0 -0.661583 -2.386044 -0.335973 11 1 0 -0.725827 -1.496813 1.188407 12 1 0 0.653655 1.515042 1.230655 13 1 0 -1.464944 -0.389760 -1.576832 14 1 0 1.605061 0.420985 -1.458506 15 1 0 1.483409 -0.923543 1.271821 16 1 0 2.066048 -1.617426 -0.290143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248334 3.5603426 2.3331725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3922919805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000170 0.001498 0.000357 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724362. 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) = -231.610243137 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039309928 0.007498893 -0.040659502 2 6 -0.005511325 0.038359241 -0.044827896 3 6 -0.024483209 -0.023330137 -0.014949023 4 6 0.048020061 -0.014247158 0.009521449 5 6 0.013037734 0.009270187 0.004798358 6 6 -0.038476336 -0.005682382 -0.005763029 7 1 -0.007697810 0.007796648 0.018468413 8 1 -0.011257911 -0.007052661 -0.007173276 9 1 -0.008204144 0.000145216 0.000772147 10 1 -0.000421184 -0.006651090 -0.001766007 11 1 -0.008013410 -0.000589353 0.036895811 12 1 -0.008843444 -0.002483094 0.002997180 13 1 -0.001904811 -0.000494865 0.043037456 14 1 -0.000025890 -0.000891055 -0.000893480 15 1 0.009250298 -0.002603117 0.000073335 16 1 0.005221455 0.000954728 -0.000531937 ------------------------------------------------------------------- Cartesian Forces: Max 0.048020061 RMS 0.018741618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030362331 RMS 0.008583396 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10797 -0.02448 -0.00180 0.01415 0.01743 Eigenvalues --- 0.01872 0.01992 0.02204 0.02370 0.02678 Eigenvalues --- 0.02959 0.03160 0.03430 0.03546 0.03897 Eigenvalues --- 0.04225 0.04769 0.05044 0.05628 0.06202 Eigenvalues --- 0.07578 0.09069 0.09372 0.11021 0.11858 Eigenvalues --- 0.14360 0.14639 0.14988 0.18775 0.23683 Eigenvalues --- 0.28218 0.30336 0.31569 0.34623 0.35748 Eigenvalues --- 0.38635 0.39799 0.43733 0.62899 0.80961 Eigenvalues --- 0.99942 1.585361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R16 R6 R2 R9 1 0.42652 0.40525 0.22470 -0.22162 0.22155 D43 R7 R19 R4 R11 1 0.20262 -0.16826 0.16720 -0.13692 -0.13651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03890 0.01071 -0.04812 -0.10797 2 R2 -0.35224 -0.22162 0.01709 -0.02448 3 R3 0.22219 0.06003 -0.00058 -0.00180 4 R4 0.09941 -0.13692 0.00316 0.01415 5 R5 0.01937 0.01925 0.00146 0.01743 6 R6 -0.12510 0.22470 -0.00040 0.01872 7 R7 -0.00016 -0.16826 0.00046 0.01992 8 R8 0.19820 -0.11054 -0.00098 0.02204 9 R9 -0.18545 0.22155 -0.00002 0.02370 10 R10 0.11411 0.42652 -0.00285 0.02678 11 R11 0.18286 -0.13651 -0.00129 0.02959 12 R12 0.09723 -0.06745 -0.00317 0.03160 13 R13 -0.10901 0.11185 0.00287 0.03430 14 R14 -0.16771 0.08398 0.00018 0.03546 15 R15 -0.13695 -0.06106 0.00395 0.03897 16 R16 -0.22309 0.40525 0.00102 0.04225 17 R17 -0.13031 0.03139 -0.00082 0.04769 18 R18 0.09656 -0.01650 -0.00099 0.05044 19 R19 0.20887 0.16720 0.00400 0.05628 20 R20 -0.00084 0.06353 0.00262 0.06202 21 R21 -0.13264 0.11203 -0.00577 0.07578 22 R22 0.18034 -0.02791 0.00312 0.09069 23 R23 -0.19694 -0.09382 -0.00009 0.09372 24 R24 -0.20356 0.03542 -0.00387 0.11021 25 R25 0.17400 -0.01230 -0.00137 0.11858 26 R26 0.16590 -0.01471 -0.00020 0.14360 27 A1 -0.02976 0.09237 -0.00193 0.14639 28 A2 0.07314 -0.01143 -0.00357 0.14988 29 A3 0.03549 0.03064 -0.00032 0.18775 30 A4 0.00248 0.02472 -0.01088 0.23683 31 A5 0.04928 0.05974 0.00378 0.28218 32 A6 -0.00469 0.01100 -0.00372 0.30336 33 A7 -0.01019 0.02807 -0.00455 0.31569 34 A8 -0.04326 0.07506 0.03655 0.34623 35 A9 0.05868 0.01547 -0.01116 0.35748 36 A10 0.02503 0.00867 0.01945 0.38635 37 A11 -0.02007 0.00316 0.01844 0.39799 38 A12 0.02833 -0.08638 -0.01304 0.43733 39 A13 -0.04550 -0.00905 0.01242 0.62899 40 A14 0.02163 0.06104 -0.03166 0.80961 41 A15 -0.00203 -0.05781 0.05590 0.99942 42 A16 -0.02919 0.00061 -0.00359 1.58536 43 A17 -0.00484 -0.00841 0.000001000.00000 44 A18 -0.01372 -0.00850 0.000001000.00000 45 A19 -0.07687 -0.02370 0.000001000.00000 46 A20 0.00124 -0.02427 0.000001000.00000 47 A21 -0.00006 0.00612 0.000001000.00000 48 A22 0.02759 -0.01621 0.000001000.00000 49 A23 0.05374 -0.00789 0.000001000.00000 50 A24 -0.09202 -0.03846 0.000001000.00000 51 A25 -0.05768 -0.04297 0.000001000.00000 52 A26 -0.00674 0.01514 0.000001000.00000 53 A27 -0.03317 -0.02955 0.000001000.00000 54 A28 0.01568 0.01679 0.000001000.00000 55 A29 0.05172 0.06025 0.000001000.00000 56 A30 -0.11280 -0.01761 0.000001000.00000 57 A31 0.09871 -0.08283 0.000001000.00000 58 A32 -0.09837 0.02610 0.000001000.00000 59 A33 0.00466 -0.02318 0.000001000.00000 60 A34 0.04956 0.03473 0.000001000.00000 61 A35 0.01182 -0.01131 0.000001000.00000 62 A36 -0.03112 -0.08847 0.000001000.00000 63 A37 -0.03157 0.04712 0.000001000.00000 64 A38 0.09552 0.03900 0.000001000.00000 65 A39 0.04794 -0.00127 0.000001000.00000 66 A40 0.03543 -0.01035 0.000001000.00000 67 A41 0.10812 0.04017 0.000001000.00000 68 A42 0.09480 0.05377 0.000001000.00000 69 A43 -0.03832 -0.00795 0.000001000.00000 70 A44 0.03871 -0.05178 0.000001000.00000 71 A45 0.07882 -0.02668 0.000001000.00000 72 A46 -0.01340 -0.00090 0.000001000.00000 73 D1 -0.00259 -0.01023 0.000001000.00000 74 D2 0.03553 0.00957 0.000001000.00000 75 D3 -0.11912 0.00279 0.000001000.00000 76 D4 -0.10293 0.12989 0.000001000.00000 77 D5 0.00590 -0.09727 0.000001000.00000 78 D6 0.02210 0.02982 0.000001000.00000 79 D7 0.01926 -0.05647 0.000001000.00000 80 D8 0.05737 -0.03668 0.000001000.00000 81 D9 -0.04506 0.09055 0.000001000.00000 82 D10 -0.00694 0.11034 0.000001000.00000 83 D11 0.01880 -0.05554 0.000001000.00000 84 D12 0.03711 -0.06779 0.000001000.00000 85 D13 -0.01117 0.00646 0.000001000.00000 86 D14 -0.01775 0.00912 0.000001000.00000 87 D15 0.00056 -0.00312 0.000001000.00000 88 D16 -0.04772 0.07113 0.000001000.00000 89 D17 0.06779 0.00952 0.000001000.00000 90 D18 0.08610 -0.00273 0.000001000.00000 91 D19 0.03782 0.07152 0.000001000.00000 92 D20 -0.02090 -0.02723 0.000001000.00000 93 D21 0.01697 -0.12395 0.000001000.00000 94 D22 -0.02063 -0.08188 0.000001000.00000 95 D23 -0.03324 -0.04377 0.000001000.00000 96 D24 -0.00665 -0.06764 0.000001000.00000 97 D25 -0.00736 0.10713 0.000001000.00000 98 D26 0.03050 0.01042 0.000001000.00000 99 D27 -0.00709 0.05249 0.000001000.00000 100 D28 -0.07444 0.02255 0.000001000.00000 101 D29 -0.04785 -0.00131 0.000001000.00000 102 D30 0.04997 -0.03953 0.000001000.00000 103 D31 0.04980 -0.07348 0.000001000.00000 104 D32 -0.04701 0.05261 0.000001000.00000 105 D33 0.01762 -0.02151 0.000001000.00000 106 D34 0.01745 -0.05546 0.000001000.00000 107 D35 -0.07936 0.07063 0.000001000.00000 108 D36 0.04524 -0.03620 0.000001000.00000 109 D37 0.04507 -0.07015 0.000001000.00000 110 D38 -0.05175 0.05594 0.000001000.00000 111 D39 0.00432 0.06382 0.000001000.00000 112 D40 -0.05431 0.11684 0.000001000.00000 113 D41 0.11595 0.02685 0.000001000.00000 114 D42 0.08285 -0.07848 0.000001000.00000 115 D43 -0.04500 0.20262 0.000001000.00000 116 D44 -0.07811 0.09729 0.000001000.00000 117 D45 -0.09505 0.02009 0.000001000.00000 118 D46 -0.15368 0.07311 0.000001000.00000 119 D47 0.05693 -0.00333 0.000001000.00000 120 D48 -0.00169 0.04969 0.000001000.00000 121 D49 0.05513 0.01629 0.000001000.00000 122 D50 0.11336 0.01699 0.000001000.00000 123 D51 0.00521 0.03352 0.000001000.00000 124 D52 -0.06411 -0.09290 0.000001000.00000 125 D53 -0.02387 0.08307 0.000001000.00000 126 D54 0.00842 0.00942 0.000001000.00000 127 D55 0.06666 0.01013 0.000001000.00000 128 D56 -0.04149 0.02666 0.000001000.00000 129 D57 -0.01295 -0.13570 0.000001000.00000 130 D58 0.02729 0.04027 0.000001000.00000 RFO step: Lambda0=1.833416662D-02 Lambda=-3.66341682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02850695 RMS(Int)= 0.00057030 Iteration 2 RMS(Cart)= 0.00047597 RMS(Int)= 0.00026988 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53317 -0.01056 0.00000 -0.02181 -0.02155 2.51163 R2 4.56312 0.01724 0.00000 0.05742 0.05758 4.62070 R3 5.00063 0.00721 0.00000 0.05910 0.05904 5.05967 R4 7.58803 0.00097 0.00000 -0.02466 -0.02514 7.56289 R5 6.54108 0.01257 0.00000 0.08107 0.08078 6.62186 R6 4.03578 -0.03036 0.00000 0.06641 0.06646 4.10224 R7 2.68254 0.02316 0.00000 -0.01009 -0.00988 2.67266 R8 3.95854 0.00516 0.00000 0.00718 0.00737 3.96591 R9 6.11194 -0.00108 0.00000 0.14464 0.14419 6.25613 R10 3.68600 -0.01275 0.00000 0.01363 0.01366 3.69967 R11 6.39625 -0.00890 0.00000 -0.03626 -0.03645 6.35979 R12 4.99444 0.02587 0.00000 -0.08986 -0.08973 4.90472 R13 6.60858 -0.00146 0.00000 -0.01750 -0.01754 6.59104 R14 8.01000 0.00157 0.00000 -0.00497 -0.00499 8.00501 R15 2.72458 0.01385 0.00000 0.01605 0.01653 2.74111 R16 4.73109 -0.01295 0.00000 0.11030 0.11057 4.84166 R17 2.02959 0.00029 0.00000 0.01198 0.01239 2.04198 R18 2.02609 -0.00261 0.00000 -0.00667 -0.00645 2.01964 R19 6.08734 -0.01296 0.00000 0.08020 0.08064 6.16798 R20 2.53683 -0.01219 0.00000 -0.00738 -0.00723 2.52960 R21 6.55730 -0.01740 0.00000 0.01952 0.01925 6.57655 R22 2.02952 0.00345 0.00000 -0.00772 -0.00750 2.02202 R23 5.18835 0.00100 0.00000 0.07525 0.07543 5.26378 R24 4.82357 0.00122 0.00000 -0.06406 -0.06409 4.75948 R25 2.02673 0.00092 0.00000 -0.00854 -0.00848 2.01826 R26 2.03206 -0.00154 0.00000 -0.01154 -0.01151 2.02055 A1 1.77913 0.00066 0.00000 0.01635 0.01626 1.79539 A2 0.90038 0.00093 0.00000 -0.00870 -0.00910 0.89128 A3 0.83581 0.00208 0.00000 0.00442 0.00463 0.84044 A4 1.19595 0.00270 0.00000 0.00360 0.00353 1.19947 A5 0.49467 -0.01522 0.00000 -0.01142 -0.01134 0.48332 A6 0.89111 -0.00024 0.00000 0.00013 0.00014 0.89125 A7 1.76153 0.00688 0.00000 0.02994 0.02951 1.79105 A8 0.86166 -0.00186 0.00000 0.01939 0.01911 0.88077 A9 1.53403 -0.00419 0.00000 0.00197 0.00166 1.53569 A10 2.08272 -0.00494 0.00000 -0.00843 -0.00853 2.07419 A11 2.59494 -0.02072 0.00000 -0.01627 -0.01615 2.57878 A12 1.52763 0.00018 0.00000 -0.01536 -0.01539 1.51224 A13 0.51264 -0.01561 0.00000 -0.00815 -0.00788 0.50476 A14 1.46936 -0.00307 0.00000 -0.02146 -0.02160 1.44776 A15 1.82454 0.00288 0.00000 0.01954 0.01962 1.84416 A16 0.38027 0.00131 0.00000 0.00830 0.00825 0.38851 A17 0.89293 0.01877 0.00000 0.02738 0.02774 0.92067 A18 1.26822 0.00142 0.00000 0.00826 0.00817 1.27639 A19 0.98165 0.00169 0.00000 0.01749 0.01759 0.99924 A20 1.63389 0.00092 0.00000 0.01610 0.01614 1.65004 A21 1.60097 -0.00737 0.00000 -0.01656 -0.01708 1.58389 A22 0.54244 0.01688 0.00000 0.01327 0.01396 0.55641 A23 0.43096 -0.00018 0.00000 -0.00092 -0.00100 0.42996 A24 1.94198 -0.00031 0.00000 -0.00072 -0.00070 1.94127 A25 1.65269 0.00352 0.00000 0.02038 0.02069 1.67339 A26 0.73636 -0.00814 0.00000 -0.02019 -0.01994 0.71642 A27 2.09433 0.00008 0.00000 0.01163 0.01143 2.10576 A28 2.06048 -0.00580 0.00000 -0.01535 -0.01538 2.04510 A29 2.01624 -0.00159 0.00000 0.01081 0.01062 2.02687 A30 1.30290 0.00641 0.00000 0.03006 0.02992 1.33282 A31 1.92519 0.00226 0.00000 -0.02092 -0.02106 1.90413 A32 2.27509 -0.00360 0.00000 0.02860 0.02748 2.30257 A33 2.11485 0.00388 0.00000 0.00882 0.00852 2.12337 A34 0.64732 -0.00740 0.00000 -0.01279 -0.01259 0.63474 A35 2.05735 -0.00124 0.00000 -0.00356 -0.00395 2.05339 A36 2.01962 0.00110 0.00000 0.00148 0.00140 2.02102 A37 2.06662 -0.00242 0.00000 0.00926 0.00870 2.07532 A38 1.67471 -0.00406 0.00000 -0.01043 -0.01015 1.66456 A39 0.40241 -0.00332 0.00000 -0.01021 -0.01002 0.39239 A40 0.41426 0.02028 0.00000 0.01629 0.01597 0.43023 A41 1.89474 -0.00528 0.00000 -0.00595 -0.00594 1.88880 A42 1.88225 0.00267 0.00000 -0.01658 -0.01707 1.86518 A43 2.13071 0.00005 0.00000 0.01298 0.01259 2.14330 A44 2.08796 0.00375 0.00000 -0.00463 -0.00508 2.08288 A45 0.67588 0.01563 0.00000 0.00817 0.00819 0.68407 A46 1.99725 0.00049 0.00000 0.01043 0.00998 2.00723 D1 -1.12993 0.00172 0.00000 0.02101 0.02106 -1.10887 D2 0.29987 -0.00111 0.00000 -0.01152 -0.01145 0.28843 D3 0.36534 -0.00070 0.00000 0.03356 0.03331 0.39866 D4 0.33524 -0.00581 0.00000 0.04550 0.04498 0.38022 D5 -0.79012 0.00353 0.00000 0.00240 0.00242 -0.78771 D6 -0.82023 -0.00157 0.00000 0.01434 0.01408 -0.80614 D7 -0.44356 0.00302 0.00000 0.00975 0.00966 -0.43390 D8 0.98624 0.00019 0.00000 -0.02278 -0.02284 0.96340 D9 -2.71697 -0.00885 0.00000 -0.00997 -0.00967 -2.72664 D10 -1.28717 -0.01168 0.00000 -0.04249 -0.04218 -1.32935 D11 -0.01349 0.00357 0.00000 -0.00232 -0.00250 -0.01599 D12 -2.19340 0.00287 0.00000 -0.02922 -0.02944 -2.22284 D13 2.11387 -0.00455 0.00000 -0.04254 -0.04260 2.07126 D14 -0.87408 0.00027 0.00000 0.01213 0.01217 -0.86191 D15 -3.05399 -0.00043 0.00000 -0.01477 -0.01477 -3.06876 D16 1.25328 -0.00785 0.00000 -0.02809 -0.02793 1.22535 D17 0.49109 -0.01137 0.00000 -0.01110 -0.01132 0.47977 D18 -1.68882 -0.01207 0.00000 -0.03800 -0.03826 -1.72708 D19 2.61845 -0.01949 0.00000 -0.05132 -0.05142 2.56703 D20 1.20289 0.00021 0.00000 -0.01200 -0.01203 1.19086 D21 0.12511 0.00374 0.00000 -0.01815 -0.01804 0.10706 D22 -0.19831 0.00508 0.00000 0.01613 0.01578 -0.18253 D23 0.49808 0.00045 0.00000 -0.01785 -0.01765 0.48043 D24 0.85728 0.00017 0.00000 -0.01246 -0.01244 0.84485 D25 -1.97061 -0.00718 0.00000 -0.00066 -0.00046 -1.97107 D26 -3.04839 -0.00364 0.00000 -0.00681 -0.00648 -3.05487 D27 2.91138 -0.00230 0.00000 0.02747 0.02734 2.93872 D28 -0.96557 0.00121 0.00000 0.01094 0.01104 -0.95453 D29 -0.60636 0.00092 0.00000 0.01633 0.01625 -0.59012 D30 -0.06407 -0.00291 0.00000 -0.01542 -0.01526 -0.07933 D31 -2.15368 -0.00278 0.00000 -0.03738 -0.03741 -2.19109 D32 0.48629 -0.00386 0.00000 0.02379 0.02399 0.51027 D33 0.26971 -0.00242 0.00000 -0.00672 -0.00656 0.26315 D34 -1.81990 -0.00229 0.00000 -0.02868 -0.02871 -1.84861 D35 0.82007 -0.00337 0.00000 0.03249 0.03269 0.85276 D36 0.81179 0.01394 0.00000 0.00465 0.00454 0.81632 D37 -1.27782 0.01407 0.00000 -0.01731 -0.01762 -1.29544 D38 1.36214 0.01299 0.00000 0.04386 0.04379 1.40593 D39 -1.16009 -0.00259 0.00000 0.01094 0.01097 -1.14912 D40 1.66086 -0.00229 0.00000 0.06344 0.06324 1.72410 D41 -0.71383 -0.00628 0.00000 -0.00784 -0.00770 -0.72153 D42 0.89769 -0.01349 0.00000 -0.02376 -0.02363 0.87406 D43 3.13260 -0.00187 0.00000 0.03762 0.03736 -3.11323 D44 -1.53907 -0.00907 0.00000 0.02171 0.02143 -1.51764 D45 0.69774 0.00070 0.00000 0.04159 0.04219 0.73993 D46 -2.76449 0.00100 0.00000 0.09410 0.09446 -2.67003 D47 -1.53290 0.00221 0.00000 -0.00211 -0.00141 -1.53431 D48 1.28806 0.00251 0.00000 0.05039 0.05086 1.33892 D49 1.07197 0.00162 0.00000 -0.00760 -0.00771 1.06426 D50 1.41764 -0.00200 0.00000 -0.02372 -0.02358 1.39407 D51 0.70474 -0.01839 0.00000 -0.02943 -0.02917 0.67556 D52 -0.50543 0.00765 0.00000 0.03579 0.03593 -0.46950 D53 3.04349 -0.00492 0.00000 -0.02085 -0.02084 3.02265 D54 0.33939 0.00969 0.00000 0.00639 0.00620 0.34559 D55 0.68506 0.00607 0.00000 -0.00973 -0.00967 0.67539 D56 -0.02784 -0.01033 0.00000 -0.01543 -0.01527 -0.04311 D57 2.95845 0.00712 0.00000 -0.01471 -0.01473 2.94372 D58 0.22418 -0.00544 0.00000 -0.07134 -0.07149 0.15269 Item Value Threshold Converged? Maximum Force 0.030362 0.000450 NO RMS Force 0.008583 0.000300 NO Maximum Displacement 0.136321 0.001800 NO RMS Displacement 0.028534 0.001200 NO Predicted change in Energy=-4.111931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199289 1.133515 0.172210 2 6 0 1.434362 -0.042914 -0.399846 3 6 0 0.990937 -1.218268 0.249912 4 6 0 -0.964227 -1.163731 0.164727 5 6 0 -1.429825 0.077338 -0.424352 6 6 0 -1.242780 1.256262 0.181473 7 1 0 1.256525 -2.131709 -0.301230 8 1 0 1.328370 -1.290713 1.301480 9 1 0 -1.129899 -2.070409 -0.399290 10 1 0 1.373782 2.079229 -0.303483 11 1 0 1.049701 1.187468 1.222234 12 1 0 -1.122708 -1.274412 1.215850 13 1 0 1.604744 -0.117065 -1.555239 14 1 0 -1.700194 0.064919 -1.459560 15 1 0 -1.146498 1.353643 1.240673 16 1 0 -1.501535 2.156852 -0.333540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329095 0.000000 3 C 2.362273 1.414308 0.000000 4 C 3.155661 2.707065 1.957779 0.000000 5 C 2.895451 2.866815 2.827245 1.450533 0.000000 6 C 2.445170 3.031976 3.334288 2.436029 1.338608 7 H 3.299866 2.098670 1.099395 2.466950 3.480162 8 H 2.677461 2.112521 1.106754 2.562096 3.529547 9 H 4.002107 3.268970 2.376037 1.080568 2.168733 10 H 1.072896 2.125194 3.365458 4.025208 3.447084 11 H 1.061998 2.071943 2.595464 3.271447 3.176741 12 H 3.504136 3.265833 2.324582 1.068749 2.147513 13 H 2.170812 1.170240 2.201812 3.263956 3.244273 14 H 3.494506 3.310599 3.436721 2.165534 1.070005 15 H 2.587042 3.361920 3.487831 2.743730 2.116964 16 H 2.932141 3.669177 4.236068 3.400476 2.082731 6 7 8 9 10 6 C 0.000000 7 H 4.237674 0.000000 8 H 3.788445 1.811386 0.000000 9 H 3.378871 2.389224 3.089277 0.000000 10 H 2.785473 4.212571 3.732891 4.847380 0.000000 11 H 2.518608 3.657958 2.495058 4.241905 1.796686 12 H 2.736543 2.949108 2.452627 1.800649 4.448342 13 H 3.607020 2.398455 3.100754 3.553877 2.538492 14 H 2.078826 3.861230 4.316629 2.451333 3.852699 15 H 1.068016 4.505515 3.622332 3.796562 3.043469 16 H 1.069231 5.098990 4.750512 4.244075 2.876523 11 12 13 14 15 11 H 0.000000 12 H 3.283330 0.000000 13 H 3.118371 4.056770 0.000000 14 H 4.001757 3.047149 3.311328 0.000000 15 H 2.202554 2.628280 4.189205 3.042803 0.000000 16 H 3.141488 3.783873 4.038839 2.384024 1.802593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829133 -1.425472 0.155048 2 6 0 -1.381410 -0.367630 -0.430148 3 6 0 -1.305563 0.887417 0.217441 4 6 0 0.584290 1.395936 0.164885 5 6 0 1.396867 0.338946 -0.406551 6 6 0 1.544942 -0.842308 0.205481 7 1 0 -1.812010 1.684635 -0.345253 8 1 0 -1.668522 0.863048 1.262703 9 1 0 0.493079 2.310382 -0.403530 10 1 0 -0.716407 -2.382864 -0.315907 11 1 0 -0.689334 -1.431182 1.207789 12 1 0 0.685361 1.550490 1.217559 13 1 0 -1.545017 -0.348843 -1.588742 14 1 0 1.670953 0.425415 -1.437235 15 1 0 1.461535 -0.960144 1.263694 16 1 0 2.060403 -1.632273 -0.298017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6470709 3.4932520 2.3067251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7437832282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000944 -0.000616 0.005078 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724279. 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) = -231.609907522 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035078161 0.012239416 -0.007301752 2 6 -0.001797514 0.027587655 -0.061460588 3 6 -0.025524012 -0.038103280 0.002183384 4 6 0.052168972 -0.014750315 0.003503259 5 6 0.012576090 0.005166154 0.009765021 6 6 -0.035542330 -0.008327246 -0.007747031 7 1 -0.006800750 0.007481759 0.011192650 8 1 -0.018641658 -0.000119271 -0.013206101 9 1 -0.008153199 0.003587298 0.003889063 10 1 -0.000192489 -0.001496953 -0.003345995 11 1 -0.003286930 -0.000121273 0.008495769 12 1 -0.008354767 -0.002315909 0.005243866 13 1 -0.004197122 0.006798888 0.052111213 14 1 0.001621472 -0.000088656 -0.004121647 15 1 0.008741163 -0.002586087 0.002304409 16 1 0.002304912 0.005047819 -0.001505519 ------------------------------------------------------------------- Cartesian Forces: Max 0.061460588 RMS 0.018636445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032563827 RMS 0.007287087 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 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 --- -0.05627 -0.03694 -0.00038 0.01352 0.01728 Eigenvalues --- 0.01839 0.01973 0.02106 0.02442 0.02551 Eigenvalues --- 0.02848 0.03307 0.03354 0.03539 0.03953 Eigenvalues --- 0.04251 0.04776 0.05738 0.06218 0.07263 Eigenvalues --- 0.07576 0.09375 0.09495 0.11467 0.11924 Eigenvalues --- 0.14466 0.14801 0.15086 0.19702 0.24218 Eigenvalues --- 0.28148 0.30226 0.31343 0.35649 0.36937 Eigenvalues --- 0.38835 0.39606 0.45214 0.62632 0.82487 Eigenvalues --- 1.08603 1.585871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R23 R2 R16 R14 1 0.47409 -0.30256 -0.26204 0.26008 0.21339 D43 R24 R13 D58 D53 1 0.19406 0.17348 0.16889 0.15808 0.15737 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01892 0.01826 -0.04032 -0.05627 2 R2 -0.35113 -0.26204 0.02076 -0.03694 3 R3 0.22398 -0.02039 -0.00259 -0.00038 4 R4 0.09937 -0.09736 0.00538 0.01352 5 R5 0.01745 0.01359 0.00030 0.01728 6 R6 -0.12810 0.12770 0.00212 0.01839 7 R7 -0.02447 -0.15352 -0.00025 0.01973 8 R8 0.19746 0.00802 0.00158 0.02106 9 R9 -0.18011 0.04940 -0.00355 0.02442 10 R10 0.11902 0.47409 -0.00167 0.02551 11 R11 0.18497 -0.09497 -0.00348 0.02848 12 R12 0.14174 0.07372 -0.00573 0.03307 13 R13 -0.11142 0.16889 -0.00309 0.03354 14 R14 -0.17158 0.21339 0.00153 0.03539 15 R15 -0.13489 -0.06623 0.00297 0.03953 16 R16 -0.22246 0.26008 0.00354 0.04251 17 R17 -0.13434 0.03204 -0.00022 0.04776 18 R18 0.06216 -0.00577 0.00561 0.05738 19 R19 0.20355 0.04271 0.00350 0.06218 20 R20 0.02019 0.06923 -0.00812 0.07263 21 R21 -0.12978 0.08141 -0.01168 0.07576 22 R22 0.17654 -0.01513 0.00742 0.09375 23 R23 -0.19498 -0.30256 0.00223 0.09495 24 R24 -0.21288 0.17348 -0.00381 0.11467 25 R25 0.17363 0.00323 -0.00508 0.11924 26 R26 0.16871 0.01411 -0.00116 0.14466 27 A1 -0.01854 0.07456 -0.00231 0.14801 28 A2 0.07388 -0.00665 -0.00468 0.15086 29 A3 0.03807 0.02100 0.00771 0.19702 30 A4 0.00047 0.01464 -0.01069 0.24218 31 A5 0.04501 0.02419 0.00216 0.28148 32 A6 -0.00095 0.01931 -0.00281 0.30226 33 A7 0.00264 0.00913 -0.00414 0.31343 34 A8 -0.04287 0.05149 -0.00524 0.35649 35 A9 0.05309 -0.01686 0.03015 0.36937 36 A10 0.02267 0.04700 0.01971 0.38835 37 A11 -0.01740 -0.00632 0.02375 0.39606 38 A12 0.02446 -0.06703 -0.03450 0.45214 39 A13 -0.04032 -0.05570 -0.00496 0.62632 40 A14 0.02243 0.09314 -0.02988 0.82487 41 A15 0.00607 -0.08889 -0.00545 1.08603 42 A16 -0.02841 -0.03342 -0.01026 1.58587 43 A17 -0.01554 -0.04632 0.000001000.00000 44 A18 -0.00908 -0.05559 0.000001000.00000 45 A19 -0.07353 -0.05603 0.000001000.00000 46 A20 0.00780 -0.07191 0.000001000.00000 47 A21 0.00957 0.01690 0.000001000.00000 48 A22 0.01699 0.00005 0.000001000.00000 49 A23 0.05461 -0.01849 0.000001000.00000 50 A24 -0.09868 -0.05703 0.000001000.00000 51 A25 -0.05298 -0.04889 0.000001000.00000 52 A26 -0.01543 -0.00183 0.000001000.00000 53 A27 -0.03207 -0.06852 0.000001000.00000 54 A28 0.02053 0.01220 0.000001000.00000 55 A29 0.05597 0.06562 0.000001000.00000 56 A30 -0.10712 -0.03385 0.000001000.00000 57 A31 0.10000 -0.04895 0.000001000.00000 58 A32 -0.09206 -0.01740 0.000001000.00000 59 A33 0.00791 -0.00113 0.000001000.00000 60 A34 0.04876 0.03443 0.000001000.00000 61 A35 0.01015 -0.01615 0.000001000.00000 62 A36 -0.03065 -0.06398 0.000001000.00000 63 A37 -0.03161 0.01768 0.000001000.00000 64 A38 0.08504 0.04006 0.000001000.00000 65 A39 0.05501 0.02745 0.000001000.00000 66 A40 0.03096 -0.01871 0.000001000.00000 67 A41 0.10460 0.02898 0.000001000.00000 68 A42 0.10192 0.05530 0.000001000.00000 69 A43 -0.03710 -0.01013 0.000001000.00000 70 A44 0.03934 -0.01312 0.000001000.00000 71 A45 0.06743 0.00723 0.000001000.00000 72 A46 -0.01399 -0.03856 0.000001000.00000 73 D1 -0.00038 -0.04536 0.000001000.00000 74 D2 0.03585 0.01646 0.000001000.00000 75 D3 -0.11935 -0.05137 0.000001000.00000 76 D4 -0.10419 0.08270 0.000001000.00000 77 D5 0.00880 -0.11886 0.000001000.00000 78 D6 0.02396 0.01520 0.000001000.00000 79 D7 0.01555 -0.07417 0.000001000.00000 80 D8 0.05179 -0.01235 0.000001000.00000 81 D9 -0.04749 0.07299 0.000001000.00000 82 D10 -0.01126 0.13482 0.000001000.00000 83 D11 0.01743 -0.03575 0.000001000.00000 84 D12 0.03428 0.03768 0.000001000.00000 85 D13 0.04401 0.03368 0.000001000.00000 86 D14 -0.00612 0.01607 0.000001000.00000 87 D15 0.01072 0.08950 0.000001000.00000 88 D16 0.02046 0.08549 0.000001000.00000 89 D17 0.06293 -0.00671 0.000001000.00000 90 D18 0.07977 0.06672 0.000001000.00000 91 D19 0.08951 0.06272 0.000001000.00000 92 D20 -0.01821 -0.02817 0.000001000.00000 93 D21 0.02114 -0.01088 0.000001000.00000 94 D22 -0.01909 -0.10427 0.000001000.00000 95 D23 -0.03822 -0.02766 0.000001000.00000 96 D24 -0.01111 -0.04521 0.000001000.00000 97 D25 -0.00353 0.11750 0.000001000.00000 98 D26 0.03581 0.13478 0.000001000.00000 99 D27 -0.00441 0.04139 0.000001000.00000 100 D28 -0.07487 0.00608 0.000001000.00000 101 D29 -0.04777 -0.01146 0.000001000.00000 102 D30 0.04172 0.00074 0.000001000.00000 103 D31 0.04065 -0.02804 0.000001000.00000 104 D32 -0.04030 0.05056 0.000001000.00000 105 D33 0.00976 -0.03367 0.000001000.00000 106 D34 0.00870 -0.06245 0.000001000.00000 107 D35 -0.07225 0.01615 0.000001000.00000 108 D36 0.02734 -0.02397 0.000001000.00000 109 D37 0.02628 -0.05275 0.000001000.00000 110 D38 -0.05468 0.02585 0.000001000.00000 111 D39 0.00946 0.03684 0.000001000.00000 112 D40 -0.05262 0.04114 0.000001000.00000 113 D41 0.11658 0.02752 0.000001000.00000 114 D42 0.07969 -0.06504 0.000001000.00000 115 D43 -0.04919 0.19406 0.000001000.00000 116 D44 -0.08608 0.10150 0.000001000.00000 117 D45 -0.08850 -0.02367 0.000001000.00000 118 D46 -0.15059 -0.01936 0.000001000.00000 119 D47 0.05582 0.00417 0.000001000.00000 120 D48 -0.00627 0.00847 0.000001000.00000 121 D49 0.05374 0.02779 0.000001000.00000 122 D50 0.11528 0.07232 0.000001000.00000 123 D51 0.01963 0.05377 0.000001000.00000 124 D52 -0.06876 -0.06071 0.000001000.00000 125 D53 -0.02659 0.15737 0.000001000.00000 126 D54 0.00798 0.01193 0.000001000.00000 127 D55 0.06952 0.05646 0.000001000.00000 128 D56 -0.02613 0.03790 0.000001000.00000 129 D57 -0.01223 -0.05999 0.000001000.00000 130 D58 0.02995 0.15808 0.000001000.00000 RFO step: Lambda0=2.103314573D-02 Lambda=-4.90139300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.02643715 RMS(Int)= 0.00068988 Iteration 2 RMS(Cart)= 0.00047803 RMS(Int)= 0.00039878 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00039878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51163 0.00693 0.00000 -0.00825 -0.00778 2.50384 R2 4.62070 0.01193 0.00000 0.02079 0.01999 4.64070 R3 5.05967 0.00019 0.00000 -0.05897 -0.05901 5.00066 R4 7.56289 0.00406 0.00000 -0.00768 -0.00794 7.55495 R5 6.62186 0.01186 0.00000 0.00182 0.00156 6.62342 R6 4.10224 -0.03256 0.00000 -0.02435 -0.02409 4.07815 R7 2.67266 0.02790 0.00000 -0.01401 -0.01346 2.65920 R8 3.96591 0.00242 0.00000 0.05540 0.05505 4.02096 R9 6.25613 -0.00057 0.00000 -0.05809 -0.05842 6.19771 R10 3.69967 -0.01350 0.00000 0.04249 0.04207 3.74174 R11 6.35979 0.00032 0.00000 -0.02036 -0.02092 6.33887 R12 4.90472 0.01356 0.00000 0.06229 0.06267 4.96739 R13 6.59104 -0.00123 0.00000 0.05887 0.05905 6.65009 R14 8.00501 0.00355 0.00000 0.13432 0.13339 8.13840 R15 2.74111 0.00903 0.00000 0.00235 0.00248 2.74359 R16 4.84166 -0.01994 0.00000 -0.01306 -0.01287 4.82879 R17 2.04198 -0.00673 0.00000 0.00817 0.00836 2.05034 R18 2.01964 0.00037 0.00000 -0.00006 -0.00009 2.01955 R19 6.16798 -0.01723 0.00000 -0.09956 -0.09934 6.06864 R20 2.52960 -0.01107 0.00000 0.00847 0.00895 2.53855 R21 6.57655 -0.01298 0.00000 0.00864 0.00946 6.58601 R22 2.02202 0.00613 0.00000 -0.00326 -0.00319 2.01883 R23 5.26378 0.00063 0.00000 -0.11307 -0.11195 5.15183 R24 4.75948 -0.00018 0.00000 0.13407 0.13408 4.89356 R25 2.01826 0.00317 0.00000 0.00234 0.00229 2.02055 R26 2.02055 0.00136 0.00000 0.01117 0.01198 2.03253 A1 1.79539 -0.00218 0.00000 -0.00061 -0.00053 1.79486 A2 0.89128 -0.00053 0.00000 0.00126 0.00144 0.89272 A3 0.84044 0.00327 0.00000 -0.00694 -0.00700 0.83344 A4 1.19947 0.00426 0.00000 -0.00521 -0.00522 1.19425 A5 0.48332 -0.01911 0.00000 -0.01338 -0.01328 0.47004 A6 0.89125 -0.00188 0.00000 0.00591 0.00613 0.89738 A7 1.79105 0.00447 0.00000 -0.01481 -0.01462 1.77642 A8 0.88077 -0.00415 0.00000 0.00240 0.00243 0.88320 A9 1.53569 -0.00506 0.00000 -0.02368 -0.02362 1.51206 A10 2.07419 -0.00878 0.00000 0.02076 0.02082 2.09501 A11 2.57878 -0.01619 0.00000 -0.00792 -0.00824 2.57054 A12 1.51224 0.00055 0.00000 0.00580 0.00567 1.51791 A13 0.50476 -0.00733 0.00000 -0.02883 -0.02918 0.47558 A14 1.44776 -0.00380 0.00000 0.02147 0.02150 1.46926 A15 1.84416 0.00219 0.00000 -0.02187 -0.02200 1.82216 A16 0.38851 0.00291 0.00000 -0.01695 -0.01660 0.37191 A17 0.92067 0.00516 0.00000 -0.00923 -0.00916 0.91151 A18 1.27639 0.00222 0.00000 -0.02429 -0.02464 1.25175 A19 0.99924 0.00190 0.00000 -0.00483 -0.00513 0.99411 A20 1.65004 -0.00062 0.00000 -0.03355 -0.03318 1.61685 A21 1.58389 -0.00339 0.00000 0.00602 0.00594 1.58983 A22 0.55641 0.00234 0.00000 0.02085 0.02197 0.57837 A23 0.42996 0.00029 0.00000 -0.01264 -0.01254 0.41742 A24 1.94127 0.00148 0.00000 -0.00113 -0.00122 1.94005 A25 1.67339 0.00460 0.00000 0.00396 0.00411 1.67750 A26 0.71642 -0.00881 0.00000 -0.00258 -0.00273 0.71369 A27 2.10576 -0.00064 0.00000 -0.01398 -0.01408 2.09168 A28 2.04510 -0.00676 0.00000 -0.00258 -0.00242 2.04268 A29 2.02687 -0.00413 0.00000 0.00529 0.00542 2.03229 A30 1.33282 0.00625 0.00000 -0.00063 -0.00073 1.33209 A31 1.90413 0.00316 0.00000 0.00699 0.00685 1.91097 A32 2.30257 -0.00640 0.00000 0.00252 0.00244 2.30501 A33 2.12337 0.00295 0.00000 0.01037 0.01043 2.13380 A34 0.63474 -0.00292 0.00000 -0.01043 -0.01049 0.62424 A35 2.05339 -0.00011 0.00000 -0.00556 -0.00546 2.04793 A36 2.02102 0.00206 0.00000 0.01698 0.01670 2.03772 A37 2.07532 -0.00324 0.00000 -0.00742 -0.00756 2.06776 A38 1.66456 0.00012 0.00000 -0.01569 -0.01568 1.64888 A39 0.39239 -0.00348 0.00000 0.01380 0.01370 0.40610 A40 0.43023 0.00325 0.00000 -0.00018 -0.00043 0.42980 A41 1.88880 -0.00269 0.00000 -0.02644 -0.02710 1.86170 A42 1.86518 -0.00079 0.00000 -0.01125 -0.01153 1.85365 A43 2.14330 -0.00121 0.00000 0.00381 0.00335 2.14666 A44 2.08288 0.00408 0.00000 0.00849 0.00853 2.09141 A45 0.68407 0.00200 0.00000 0.02242 0.02207 0.70613 A46 2.00723 0.00033 0.00000 -0.02347 -0.02364 1.98359 D1 -1.10887 -0.00010 0.00000 -0.02245 -0.02286 -1.13173 D2 0.28843 -0.00280 0.00000 0.00235 0.00224 0.29066 D3 0.39866 -0.00191 0.00000 -0.01525 -0.01545 0.38321 D4 0.38022 -0.00590 0.00000 -0.00641 -0.00697 0.37325 D5 -0.78771 0.00537 0.00000 -0.02142 -0.02157 -0.80927 D6 -0.80614 0.00138 0.00000 -0.01258 -0.01309 -0.81923 D7 -0.43390 0.00293 0.00000 -0.01824 -0.01844 -0.45233 D8 0.96340 0.00023 0.00000 0.00657 0.00666 0.97006 D9 -2.72664 -0.01123 0.00000 0.01020 0.01034 -2.71631 D10 -1.32935 -0.01392 0.00000 0.03501 0.03544 -1.29391 D11 -0.01599 0.00752 0.00000 0.00379 0.00400 -0.01199 D12 -2.22284 0.01040 0.00000 0.06277 0.06208 -2.16076 D13 2.07126 0.00144 0.00000 0.01264 0.01245 2.08372 D14 -0.86191 -0.00035 0.00000 0.00553 0.00565 -0.85626 D15 -3.06876 0.00254 0.00000 0.06450 0.06373 -3.00502 D16 1.22535 -0.00642 0.00000 0.01438 0.01410 1.23945 D17 0.47977 -0.01192 0.00000 -0.01095 -0.01081 0.46896 D18 -1.72708 -0.00903 0.00000 0.04802 0.04728 -1.67980 D19 2.56703 -0.01799 0.00000 -0.00210 -0.00236 2.56467 D20 1.19086 0.00018 0.00000 0.00286 0.00312 1.19399 D21 0.10706 0.00379 0.00000 0.07021 0.07182 0.17888 D22 -0.18253 0.00425 0.00000 -0.01929 -0.01924 -0.20177 D23 0.48043 0.00074 0.00000 0.01112 0.01128 0.49171 D24 0.84485 0.00051 0.00000 0.01324 0.01334 0.85819 D25 -1.97107 -0.00502 0.00000 0.01129 0.01171 -1.95936 D26 -3.05487 -0.00140 0.00000 0.07865 0.08040 -2.97447 D27 2.93872 -0.00094 0.00000 -0.01085 -0.01066 2.92806 D28 -0.95453 0.00053 0.00000 -0.00375 -0.00398 -0.95851 D29 -0.59012 0.00029 0.00000 -0.00163 -0.00192 -0.59204 D30 -0.07933 -0.00189 0.00000 0.01528 0.01544 -0.06389 D31 -2.19109 -0.00012 0.00000 0.00766 0.00762 -2.18347 D32 0.51027 -0.00924 0.00000 0.01025 0.00995 0.52023 D33 0.26315 -0.00005 0.00000 -0.01315 -0.01286 0.25030 D34 -1.84861 0.00172 0.00000 -0.02077 -0.02067 -1.86928 D35 0.85276 -0.00741 0.00000 -0.01818 -0.01834 0.83442 D36 0.81632 0.00193 0.00000 0.01214 0.01205 0.82837 D37 -1.29544 0.00371 0.00000 0.00452 0.00423 -1.29121 D38 1.40593 -0.00542 0.00000 0.00711 0.00657 1.41249 D39 -1.14912 -0.00294 0.00000 -0.01807 -0.01822 -1.16734 D40 1.72410 -0.00517 0.00000 -0.03032 -0.03023 1.69387 D41 -0.72153 -0.00819 0.00000 -0.01059 -0.01043 -0.73197 D42 0.87406 -0.01017 0.00000 -0.00030 -0.00070 0.87336 D43 -3.11323 -0.00343 0.00000 -0.00016 -0.00008 -3.11331 D44 -1.51764 -0.00541 0.00000 0.01013 0.00965 -1.50799 D45 0.73993 0.00141 0.00000 -0.01082 -0.01074 0.72919 D46 -2.67003 -0.00082 0.00000 -0.02307 -0.02276 -2.69279 D47 -1.53431 0.00623 0.00000 -0.01388 -0.01370 -1.54801 D48 1.33892 0.00400 0.00000 -0.02613 -0.02572 1.31320 D49 1.06426 0.00019 0.00000 0.00441 0.00439 1.06866 D50 1.39407 -0.00226 0.00000 0.02775 0.02723 1.42129 D51 0.67556 -0.00403 0.00000 0.00802 0.00815 0.68371 D52 -0.46950 0.00598 0.00000 0.03386 0.03410 -0.43540 D53 3.02265 -0.00502 0.00000 0.07641 0.07689 3.09955 D54 0.34559 0.00274 0.00000 0.00985 0.01000 0.35559 D55 0.67539 0.00029 0.00000 0.03319 0.03284 0.70823 D56 -0.04311 -0.00147 0.00000 0.01346 0.01376 -0.02936 D57 2.94372 0.00776 0.00000 0.04594 0.04590 2.98962 D58 0.15269 -0.00324 0.00000 0.08848 0.08869 0.24138 Item Value Threshold Converged? Maximum Force 0.032564 0.000450 NO RMS Force 0.007287 0.000300 NO Maximum Displacement 0.118885 0.001800 NO RMS Displacement 0.026465 0.001200 NO Predicted change in Energy=-4.731579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207340 1.127873 0.182880 2 6 0 1.435151 -0.044237 -0.391424 3 6 0 1.016472 -1.230652 0.238893 4 6 0 -0.960585 -1.161767 0.154792 5 6 0 -1.416990 0.085776 -0.431030 6 6 0 -1.244295 1.269949 0.179283 7 1 0 1.243452 -2.160386 -0.278717 8 1 0 1.323801 -1.270674 1.294616 9 1 0 -1.119955 -2.065707 -0.423739 10 1 0 1.310871 2.058137 -0.351951 11 1 0 1.107458 1.189700 1.260320 12 1 0 -1.123412 -1.282406 1.204105 13 1 0 1.577845 -0.138240 -1.525018 14 1 0 -1.659097 0.079555 -1.471532 15 1 0 -1.134906 1.368703 1.238307 16 1 0 -1.563106 2.174379 -0.307766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324977 0.000000 3 C 2.366899 1.407186 0.000000 4 C 3.153274 2.699403 1.980043 0.000000 5 C 2.889629 2.855378 2.846667 1.451845 0.000000 6 C 2.455751 3.038457 3.371591 2.448332 1.343343 7 H 3.320696 2.127801 1.088046 2.458240 3.485167 8 H 2.646233 2.087888 1.100274 2.555284 3.511373 9 H 3.997905 3.258214 2.387618 1.084991 2.171903 10 H 1.078032 2.106414 3.354385 3.972918 3.367148 11 H 1.083825 2.087640 2.628630 3.320902 3.232978 12 H 3.504961 3.259604 2.348066 1.068702 2.152156 13 H 2.158062 1.146400 2.149392 3.211385 3.196252 14 H 3.471673 3.279685 3.435239 2.161882 1.068317 15 H 2.580318 3.355237 3.519077 2.758200 2.124184 16 H 3.001880 3.730792 4.306658 3.421530 2.097334 6 7 8 9 10 6 C 0.000000 7 H 4.262141 0.000000 8 H 3.780721 1.809259 0.000000 9 H 3.392005 2.369744 3.091402 0.000000 10 H 2.726229 4.219697 3.713803 4.787501 0.000000 11 H 2.589561 3.689201 2.470105 4.288951 1.842547 12 H 2.753069 2.927738 2.448914 1.806501 4.416590 13 H 3.584984 2.398783 3.049144 3.493719 2.504283 14 H 2.077087 3.855507 4.286301 2.447590 3.740182 15 H 1.069229 4.518010 3.607592 3.815468 2.997676 16 H 1.075571 5.164088 4.771819 4.264759 2.876667 11 12 13 14 15 11 H 0.000000 12 H 3.330352 0.000000 13 H 3.121345 4.006746 0.000000 14 H 4.043423 3.049743 3.244702 0.000000 15 H 2.249605 2.651355 4.155220 3.046294 0.000000 16 H 3.249678 3.798480 4.086011 2.398303 1.795219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769828 -1.457694 0.150423 2 6 0 -1.358004 -0.422268 -0.430530 3 6 0 -1.368158 0.831603 0.208123 4 6 0 0.522542 1.418500 0.171048 5 6 0 1.377791 0.394928 -0.402281 6 6 0 1.591095 -0.784081 0.205180 7 1 0 -1.876971 1.638086 -0.315842 8 1 0 -1.695497 0.761074 1.256206 9 1 0 0.388282 2.328327 -0.404621 10 1 0 -0.548803 -2.366529 -0.385598 11 1 0 -0.679747 -1.490366 1.230004 12 1 0 0.612549 1.579028 1.223784 13 1 0 -1.497817 -0.372945 -1.567303 14 1 0 1.627984 0.487528 -1.436752 15 1 0 1.496241 -0.920443 1.261427 16 1 0 2.201155 -1.529698 -0.273081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6447170 3.4760751 2.2968578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5179856842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.002730 0.001831 -0.021963 Ang= -2.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724305. 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) = -231.610386357 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030272376 0.018457239 0.002004685 2 6 -0.000930672 0.015827835 -0.061299438 3 6 -0.033941323 -0.029871700 0.016741389 4 6 0.051086551 -0.014470738 -0.000931119 5 6 0.014534129 0.007597732 0.012863109 6 6 -0.037602331 -0.009762635 -0.006123342 7 1 -0.001088915 0.005970066 0.005166601 8 1 -0.016572350 -0.004186172 -0.009281002 9 1 -0.008161056 0.006193958 0.005630984 10 1 0.002520209 -0.002865950 0.004097246 11 1 -0.003126883 0.001175723 -0.008255321 12 1 -0.007519466 -0.002009889 0.004855061 13 1 -0.002527417 0.011491836 0.040226113 14 1 -0.001201160 -0.000365347 -0.004884499 15 1 0.007535247 -0.004007206 0.001879274 16 1 0.006723060 0.000825246 -0.002689742 ------------------------------------------------------------------- Cartesian Forces: Max 0.061299438 RMS 0.017725227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029055089 RMS 0.006532383 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 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 --- -0.05103 -0.00388 -0.00025 0.01189 0.01736 Eigenvalues --- 0.01882 0.01985 0.02041 0.02471 0.02608 Eigenvalues --- 0.03051 0.03199 0.03486 0.03640 0.04387 Eigenvalues --- 0.04552 0.05297 0.05809 0.06493 0.07073 Eigenvalues --- 0.08146 0.09342 0.09511 0.11734 0.12023 Eigenvalues --- 0.14469 0.14785 0.15157 0.20160 0.24090 Eigenvalues --- 0.28100 0.30082 0.31466 0.35690 0.36441 Eigenvalues --- 0.38787 0.39862 0.45519 0.63367 0.83345 Eigenvalues --- 1.12495 1.585131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R23 R16 R6 1 0.45685 -0.39437 -0.30280 0.30138 0.23081 D43 R19 D52 D58 R7 1 0.18226 0.17159 -0.13175 0.12879 -0.11416 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03797 0.05284 -0.04337 -0.05103 2 R2 -0.35627 -0.39437 0.00042 -0.00388 3 R3 0.22216 0.06057 -0.00506 -0.00025 4 R4 0.10344 -0.03897 0.00314 0.01189 5 R5 0.02122 -0.05686 -0.00103 0.01736 6 R6 -0.12360 0.23081 0.00251 0.01882 7 R7 -0.00102 -0.11416 0.00023 0.01985 8 R8 0.19840 0.03938 0.00285 0.02041 9 R9 -0.18170 0.00468 -0.00253 0.02471 10 R10 0.11413 0.45685 -0.00142 0.02608 11 R11 0.18159 -0.02785 -0.00595 0.03051 12 R12 0.09891 -0.01135 0.00620 0.03199 13 R13 -0.11372 0.08095 0.00230 0.03486 14 R14 -0.16284 0.01742 -0.00338 0.03640 15 R15 -0.13598 -0.08517 0.00062 0.04387 16 R16 -0.22162 0.30138 0.00163 0.04552 17 R17 -0.13750 0.00358 0.00268 0.05297 18 R18 0.09001 0.00199 0.00508 0.05809 19 R19 0.20804 0.17159 0.00981 0.06493 20 R20 0.00042 0.06130 -0.00544 0.07073 21 R21 -0.13047 0.07412 0.00075 0.08146 22 R22 0.17742 -0.00655 -0.00304 0.09342 23 R23 -0.19518 -0.30280 0.00239 0.09511 24 R24 -0.20512 0.01200 -0.00543 0.11734 25 R25 0.17621 0.00524 0.00208 0.12023 26 R26 0.16166 0.00435 -0.00342 0.14469 27 A1 -0.02687 0.07072 -0.00398 0.14785 28 A2 0.07363 -0.01422 -0.00116 0.15157 29 A3 0.03716 0.04340 0.01153 0.20160 30 A4 0.00292 0.03670 -0.00970 0.24090 31 A5 0.04895 0.01185 0.00500 0.28100 32 A6 -0.00284 0.00867 -0.00067 0.30082 33 A7 -0.00924 0.02174 -0.00021 0.31466 34 A8 -0.04408 0.04578 -0.00242 0.35690 35 A9 0.05806 0.00706 0.01768 0.36441 36 A10 0.02646 0.03103 0.00356 0.38787 37 A11 -0.01894 -0.01269 0.01703 0.39862 38 A12 0.02717 -0.06945 -0.02732 0.45519 39 A13 -0.04554 -0.04492 -0.02038 0.63367 40 A14 0.02114 0.07251 -0.02085 0.83345 41 A15 -0.00275 -0.06463 -0.02609 1.12495 42 A16 -0.03210 -0.01506 -0.01121 1.58513 43 A17 -0.00666 -0.04389 0.000001000.00000 44 A18 -0.01471 -0.03928 0.000001000.00000 45 A19 -0.07649 -0.06950 0.000001000.00000 46 A20 0.00240 -0.04414 0.000001000.00000 47 A21 -0.00238 0.01352 0.000001000.00000 48 A22 0.02852 -0.02496 0.000001000.00000 49 A23 0.05244 -0.00092 0.000001000.00000 50 A24 -0.09076 -0.08134 0.000001000.00000 51 A25 -0.05476 -0.06627 0.000001000.00000 52 A26 -0.00675 -0.01913 0.000001000.00000 53 A27 -0.03140 -0.07095 0.000001000.00000 54 A28 0.01941 0.01835 0.000001000.00000 55 A29 0.05702 0.04367 0.000001000.00000 56 A30 -0.11388 -0.04450 0.000001000.00000 57 A31 0.10042 -0.05317 0.000001000.00000 58 A32 -0.09307 -0.06669 0.000001000.00000 59 A33 0.00302 -0.02096 0.000001000.00000 60 A34 0.04905 0.06026 0.000001000.00000 61 A35 0.01217 -0.00534 0.000001000.00000 62 A36 -0.03061 -0.09332 0.000001000.00000 63 A37 -0.02863 0.01806 0.000001000.00000 64 A38 0.09333 0.08908 0.000001000.00000 65 A39 0.04995 0.02119 0.000001000.00000 66 A40 0.03558 -0.01894 0.000001000.00000 67 A41 0.10611 0.09710 0.000001000.00000 68 A42 0.09110 0.07991 0.000001000.00000 69 A43 -0.03834 -0.03267 0.000001000.00000 70 A44 0.03881 -0.01956 0.000001000.00000 71 A45 0.08139 -0.00401 0.000001000.00000 72 A46 -0.01446 -0.02007 0.000001000.00000 73 D1 -0.00359 -0.02261 0.000001000.00000 74 D2 0.03341 0.01626 0.000001000.00000 75 D3 -0.11902 -0.02563 0.000001000.00000 76 D4 -0.10429 0.09280 0.000001000.00000 77 D5 0.01174 -0.07906 0.000001000.00000 78 D6 0.02647 0.03937 0.000001000.00000 79 D7 0.01949 -0.04389 0.000001000.00000 80 D8 0.05649 -0.00502 0.000001000.00000 81 D9 -0.04574 0.06581 0.000001000.00000 82 D10 -0.00875 0.10468 0.000001000.00000 83 D11 0.02070 -0.02515 0.000001000.00000 84 D12 0.03802 -0.03420 0.000001000.00000 85 D13 -0.00874 -0.01001 0.000001000.00000 86 D14 -0.01530 -0.00405 0.000001000.00000 87 D15 0.00201 -0.01309 0.000001000.00000 88 D16 -0.04475 0.01109 0.000001000.00000 89 D17 0.06968 -0.00998 0.000001000.00000 90 D18 0.08700 -0.01902 0.000001000.00000 91 D19 0.04023 0.00516 0.000001000.00000 92 D20 -0.02393 -0.05308 0.000001000.00000 93 D21 0.02009 -0.08244 0.000001000.00000 94 D22 -0.02041 -0.10736 0.000001000.00000 95 D23 -0.03542 -0.04582 0.000001000.00000 96 D24 -0.00596 -0.06333 0.000001000.00000 97 D25 -0.00793 0.08547 0.000001000.00000 98 D26 0.03609 0.05612 0.000001000.00000 99 D27 -0.00441 0.03120 0.000001000.00000 100 D28 -0.07516 -0.00246 0.000001000.00000 101 D29 -0.04570 -0.01998 0.000001000.00000 102 D30 0.05463 0.02210 0.000001000.00000 103 D31 0.05139 0.03653 0.000001000.00000 104 D32 -0.04740 0.06480 0.000001000.00000 105 D33 0.01905 0.01481 0.000001000.00000 106 D34 0.01580 0.02924 0.000001000.00000 107 D35 -0.08298 0.05751 0.000001000.00000 108 D36 0.04740 -0.00787 0.000001000.00000 109 D37 0.04416 0.00657 0.000001000.00000 110 D38 -0.05463 0.03484 0.000001000.00000 111 D39 0.00130 0.04445 0.000001000.00000 112 D40 -0.05792 0.01398 0.000001000.00000 113 D41 0.11247 0.01788 0.000001000.00000 114 D42 0.08164 -0.08698 0.000001000.00000 115 D43 -0.04973 0.18226 0.000001000.00000 116 D44 -0.08056 0.07739 0.000001000.00000 117 D45 -0.09415 -0.06699 0.000001000.00000 118 D46 -0.15337 -0.09747 0.000001000.00000 119 D47 0.05510 0.02310 0.000001000.00000 120 D48 -0.00413 -0.00737 0.000001000.00000 121 D49 0.05272 0.03518 0.000001000.00000 122 D50 0.11133 0.06184 0.000001000.00000 123 D51 0.00364 0.04607 0.000001000.00000 124 D52 -0.07027 -0.13175 0.000001000.00000 125 D53 -0.02478 0.09431 0.000001000.00000 126 D54 0.00625 0.00038 0.000001000.00000 127 D55 0.06486 0.02705 0.000001000.00000 128 D56 -0.04283 0.01127 0.000001000.00000 129 D57 -0.01673 -0.09728 0.000001000.00000 130 D58 0.02876 0.12879 0.000001000.00000 RFO step: Lambda0=2.480445753D-02 Lambda=-1.37134082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02657739 RMS(Int)= 0.00050188 Iteration 2 RMS(Cart)= 0.00037133 RMS(Int)= 0.00024188 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50384 0.01357 0.00000 0.02282 0.02291 2.52675 R2 4.64070 0.01122 0.00000 -0.06247 -0.06193 4.57876 R3 5.00066 0.00451 0.00000 0.12237 0.12249 5.12314 R4 7.55495 0.00429 0.00000 0.03928 0.03890 7.59385 R5 6.62342 0.00912 0.00000 -0.04409 -0.04474 6.57868 R6 4.07815 -0.02533 0.00000 0.05000 0.05005 4.12820 R7 2.65920 0.02906 0.00000 0.02161 0.02157 2.68077 R8 4.02096 -0.00051 0.00000 0.01871 0.01887 4.03983 R9 6.19771 -0.00052 0.00000 -0.11319 -0.11344 6.08426 R10 3.74174 -0.01709 0.00000 0.05321 0.05357 3.79531 R11 6.33887 -0.00024 0.00000 0.04677 0.04675 6.38562 R12 4.96739 0.00510 0.00000 -0.02633 -0.02596 4.94143 R13 6.65009 -0.00298 0.00000 0.02315 0.02319 6.67328 R14 8.13840 -0.00060 0.00000 0.03217 0.03204 8.17045 R15 2.74359 0.00585 0.00000 -0.01071 -0.01021 2.73338 R16 4.82879 -0.01770 0.00000 0.06090 0.06103 4.88982 R17 2.05034 -0.01008 0.00000 -0.01002 -0.00969 2.04064 R18 2.01955 0.00069 0.00000 0.00427 0.00456 2.02411 R19 6.06864 -0.01156 0.00000 -0.00513 -0.00503 6.06361 R20 2.53855 -0.01202 0.00000 0.00040 0.00064 2.53919 R21 6.58601 -0.00715 0.00000 0.00643 0.00625 6.59226 R22 2.01883 0.00710 0.00000 0.00383 0.00400 2.02283 R23 5.15183 0.00046 0.00000 -0.16993 -0.17004 4.98179 R24 4.89356 -0.00358 0.00000 0.05567 0.05550 4.94906 R25 2.02055 0.00306 0.00000 0.00291 0.00287 2.02342 R26 2.03253 0.00053 0.00000 0.00388 0.00401 2.03654 A1 1.79486 -0.00447 0.00000 -0.00231 -0.00255 1.79231 A2 0.89272 -0.00117 0.00000 -0.01165 -0.01151 0.88122 A3 0.83344 0.00276 0.00000 0.01144 0.01137 0.84482 A4 1.19425 0.00354 0.00000 0.01143 0.01125 1.20550 A5 0.47004 -0.01429 0.00000 -0.00775 -0.00751 0.46253 A6 0.89738 -0.00309 0.00000 -0.00194 -0.00189 0.89549 A7 1.77642 0.00084 0.00000 -0.01716 -0.01722 1.75920 A8 0.88320 -0.00415 0.00000 0.00300 0.00297 0.88618 A9 1.51206 -0.00319 0.00000 -0.00309 -0.00314 1.50892 A10 2.09501 -0.01022 0.00000 0.00242 0.00251 2.09752 A11 2.57054 -0.00957 0.00000 0.00397 0.00409 2.57463 A12 1.51791 0.00137 0.00000 0.00386 0.00415 1.52206 A13 0.47558 0.00069 0.00000 0.00152 0.00155 0.47713 A14 1.46926 -0.00404 0.00000 0.01918 0.01879 1.48804 A15 1.82216 0.00144 0.00000 -0.01870 -0.01854 1.80362 A16 0.37191 0.00516 0.00000 0.01220 0.01212 0.38403 A17 0.91151 -0.00120 0.00000 -0.01041 -0.01037 0.90114 A18 1.25175 0.00356 0.00000 -0.01592 -0.01580 1.23595 A19 0.99411 0.00254 0.00000 -0.01696 -0.01680 0.97731 A20 1.61685 -0.00111 0.00000 -0.03160 -0.03151 1.58535 A21 1.58983 -0.00134 0.00000 0.00719 0.00723 1.59706 A22 0.57837 -0.00648 0.00000 -0.01178 -0.01069 0.56768 A23 0.41742 0.00065 0.00000 -0.00318 -0.00319 0.41423 A24 1.94005 0.00364 0.00000 -0.01969 -0.01973 1.92032 A25 1.67750 0.00351 0.00000 -0.01016 -0.01018 1.66732 A26 0.71369 -0.00394 0.00000 0.00489 0.00475 0.71844 A27 2.09168 0.00099 0.00000 0.00322 0.00263 2.09431 A28 2.04268 -0.00700 0.00000 -0.01115 -0.01101 2.03167 A29 2.03229 -0.00532 0.00000 -0.01091 -0.01137 2.02092 A30 1.33209 0.00363 0.00000 -0.02606 -0.02597 1.30612 A31 1.91097 0.00356 0.00000 -0.00151 -0.00131 1.90966 A32 2.30501 -0.00437 0.00000 -0.01850 -0.01895 2.28605 A33 2.13380 0.00196 0.00000 0.00370 0.00336 2.13717 A34 0.62424 -0.00046 0.00000 0.02525 0.02534 0.64958 A35 2.04793 0.00008 0.00000 -0.00445 -0.00417 2.04376 A36 2.03772 0.00315 0.00000 0.00329 0.00320 2.04092 A37 2.06776 -0.00234 0.00000 -0.00462 -0.00478 2.06299 A38 1.64888 0.00150 0.00000 0.00734 0.00752 1.65640 A39 0.40610 -0.00508 0.00000 0.01407 0.01417 0.42027 A40 0.42980 -0.00463 0.00000 -0.01046 -0.01068 0.41912 A41 1.86170 -0.00157 0.00000 0.02135 0.02178 1.88348 A42 1.85365 -0.00219 0.00000 -0.01124 -0.01107 1.84258 A43 2.14666 -0.00087 0.00000 -0.00805 -0.00825 2.13841 A44 2.09141 0.00296 0.00000 0.00717 0.00701 2.09842 A45 0.70613 -0.00678 0.00000 0.00590 0.00598 0.71211 A46 1.98359 0.00141 0.00000 -0.01093 -0.01110 1.97249 D1 -1.13173 -0.00022 0.00000 -0.02088 -0.02079 -1.15253 D2 0.29066 -0.00269 0.00000 0.00339 0.00319 0.29386 D3 0.38321 -0.00111 0.00000 -0.00579 -0.00619 0.37702 D4 0.37325 -0.00488 0.00000 -0.00233 -0.00261 0.37064 D5 -0.80927 0.00549 0.00000 -0.01199 -0.01195 -0.82122 D6 -0.81923 0.00172 0.00000 -0.00853 -0.00837 -0.82760 D7 -0.45233 0.00264 0.00000 -0.01169 -0.01168 -0.46401 D8 0.97006 0.00017 0.00000 0.01257 0.01231 0.98237 D9 -2.71631 -0.00800 0.00000 0.01416 0.01441 -2.70190 D10 -1.29391 -0.01046 0.00000 0.03843 0.03840 -1.25551 D11 -0.01199 0.00714 0.00000 0.01074 0.01076 -0.00124 D12 -2.16076 0.00859 0.00000 -0.01124 -0.01134 -2.17209 D13 2.08372 0.00300 0.00000 -0.02518 -0.02548 2.05824 D14 -0.85626 -0.00119 0.00000 -0.00888 -0.00883 -0.86509 D15 -3.00502 0.00026 0.00000 -0.03086 -0.03092 -3.03594 D16 1.23945 -0.00534 0.00000 -0.04481 -0.04506 1.19439 D17 0.46896 -0.00750 0.00000 0.00116 0.00122 0.47018 D18 -1.67980 -0.00605 0.00000 -0.02082 -0.02088 -1.70068 D19 2.56467 -0.01164 0.00000 -0.03476 -0.03502 2.52966 D20 1.19399 0.00163 0.00000 -0.00100 -0.00105 1.19294 D21 0.17888 0.00014 0.00000 0.02205 0.02190 0.20078 D22 -0.20177 0.00509 0.00000 -0.02196 -0.02218 -0.22395 D23 0.49171 0.00150 0.00000 0.00654 0.00653 0.49824 D24 0.85819 0.00100 0.00000 0.00411 0.00410 0.86229 D25 -1.95936 -0.00298 0.00000 0.00319 0.00325 -1.95612 D26 -2.97447 -0.00447 0.00000 0.02624 0.02619 -2.94828 D27 2.92806 0.00048 0.00000 -0.01778 -0.01789 2.91017 D28 -0.95851 0.00055 0.00000 -0.00896 -0.00908 -0.96759 D29 -0.59204 0.00004 0.00000 -0.01139 -0.01150 -0.60354 D30 -0.06389 -0.00335 0.00000 0.01690 0.01688 -0.04701 D31 -2.18347 -0.00047 0.00000 0.04166 0.04145 -2.14202 D32 0.52023 -0.01226 0.00000 0.00642 0.00647 0.52670 D33 0.25030 0.00124 0.00000 0.02194 0.02178 0.27208 D34 -1.86928 0.00411 0.00000 0.04670 0.04635 -1.82293 D35 0.83442 -0.00768 0.00000 0.01147 0.01137 0.84579 D36 0.82837 -0.00529 0.00000 0.01166 0.01139 0.83976 D37 -1.29121 -0.00241 0.00000 0.03642 0.03596 -1.25524 D38 1.41249 -0.01420 0.00000 0.00119 0.00099 1.41348 D39 -1.16734 -0.00256 0.00000 -0.02220 -0.02218 -1.18952 D40 1.69387 -0.00420 0.00000 -0.04484 -0.04488 1.64899 D41 -0.73197 -0.00796 0.00000 -0.04086 -0.04120 -0.77316 D42 0.87336 -0.00520 0.00000 -0.02524 -0.02534 0.84802 D43 -3.11331 -0.00600 0.00000 -0.02724 -0.02749 -3.14080 D44 -1.50799 -0.00325 0.00000 -0.01162 -0.01163 -1.51962 D45 0.72919 0.00117 0.00000 -0.05417 -0.05364 0.67555 D46 -2.69279 -0.00047 0.00000 -0.07681 -0.07634 -2.76913 D47 -1.54801 0.00501 0.00000 -0.02066 -0.02067 -1.56868 D48 1.31320 0.00337 0.00000 -0.04330 -0.04337 1.26983 D49 1.06866 0.00000 0.00000 0.02240 0.02229 1.09094 D50 1.42129 -0.00417 0.00000 0.03152 0.03137 1.45267 D51 0.68371 0.00338 0.00000 0.02455 0.02498 0.70869 D52 -0.43540 0.00424 0.00000 0.00746 0.00752 -0.42788 D53 3.09955 -0.00681 0.00000 0.04594 0.04595 -3.13769 D54 0.35559 -0.00074 0.00000 -0.00888 -0.00914 0.34645 D55 0.70823 -0.00491 0.00000 0.00024 -0.00005 0.70817 D56 -0.02936 0.00264 0.00000 -0.00674 -0.00645 -0.03580 D57 2.98962 0.00551 0.00000 0.03030 0.03035 3.01997 D58 0.24138 -0.00554 0.00000 0.06878 0.06878 0.31016 Item Value Threshold Converged? Maximum Force 0.029055 0.000450 NO RMS Force 0.006532 0.000300 NO Maximum Displacement 0.154767 0.001800 NO RMS Displacement 0.026564 0.001200 NO Predicted change in Energy= 2.833736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190366 1.144416 0.191202 2 6 0 1.428972 -0.035003 -0.391785 3 6 0 1.029521 -1.238577 0.244045 4 6 0 -0.975782 -1.161864 0.163298 5 6 0 -1.400017 0.083121 -0.438559 6 6 0 -1.229163 1.271073 0.165642 7 1 0 1.264135 -2.163909 -0.288258 8 1 0 1.344580 -1.326211 1.296651 9 1 0 -1.160353 -2.059136 -0.408488 10 1 0 1.228972 2.085814 -0.327897 11 1 0 1.149660 1.169418 1.256359 12 1 0 -1.124848 -1.242814 1.220893 13 1 0 1.550765 -0.146259 -1.534059 14 1 0 -1.595253 0.074327 -1.491002 15 1 0 -1.139179 1.368871 1.228112 16 1 0 -1.562331 2.176739 -0.314138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337100 0.000000 3 C 2.388999 1.418601 0.000000 4 C 3.164160 2.713074 2.008393 0.000000 5 C 2.869326 2.831840 2.848769 1.446442 0.000000 6 C 2.422977 3.013676 3.377298 2.446097 1.343681 7 H 3.343702 2.137786 1.092991 2.495040 3.488473 8 H 2.711051 2.127241 1.102235 2.587582 3.539771 9 H 4.018490 3.286640 2.427894 1.079863 2.155832 10 H 1.075725 2.131184 3.379123 3.955960 3.306752 11 H 1.066228 2.060346 2.614891 3.338737 3.248636 12 H 3.481286 3.252927 2.365493 1.071113 2.141869 13 H 2.184549 1.154124 2.150932 3.208724 3.155923 14 H 3.425577 3.219654 3.409331 2.156066 1.070435 15 H 2.559754 3.345195 3.531350 2.750481 2.121080 16 H 2.983019 3.720984 4.323614 3.423193 2.103583 6 7 8 9 10 6 C 0.000000 7 H 4.268684 0.000000 8 H 3.827430 1.794477 0.000000 9 H 3.380038 2.429728 3.117590 0.000000 10 H 2.636250 4.250053 3.780798 4.784975 0.000000 11 H 2.618930 3.675598 2.503554 4.304816 1.831922 12 H 2.728381 2.972069 2.471997 1.822780 4.361076 13 H 3.553282 2.388533 3.073714 3.503737 2.557445 14 H 2.076221 3.825231 4.286623 2.431592 3.657204 15 H 1.070749 4.533854 3.665681 3.798703 2.922894 16 H 1.077692 5.179846 4.828605 4.255952 2.792817 11 12 13 14 15 11 H 0.000000 12 H 3.315646 0.000000 13 H 3.111001 3.993883 0.000000 14 H 4.035067 3.051314 3.154035 0.000000 15 H 2.297686 2.611734 4.142584 3.045887 0.000000 16 H 3.291815 3.773732 4.071350 2.409612 1.791715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711130 -1.484371 0.158654 2 6 0 -1.335066 -0.462833 -0.437165 3 6 0 -1.405442 0.801076 0.203156 4 6 0 0.498700 1.439290 0.179279 5 6 0 1.352818 0.427938 -0.403683 6 6 0 1.596380 -0.746569 0.201866 7 1 0 -1.937172 1.586132 -0.340518 8 1 0 -1.760701 0.766382 1.245993 9 1 0 0.369902 2.346622 -0.391915 10 1 0 -0.399469 -2.375960 -0.356244 11 1 0 -0.694290 -1.498589 1.224654 12 1 0 0.579567 1.562548 1.240198 13 1 0 -1.456055 -0.396256 -1.582997 14 1 0 1.561933 0.510422 -1.450248 15 1 0 1.516873 -0.875103 1.261895 16 1 0 2.241852 -1.473382 -0.263460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6049342 3.4998927 2.3010902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2843238895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000928 0.001521 -0.013413 Ang= 1.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724347. 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) = -231.605349726 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030631641 0.001812942 -0.012737449 2 6 -0.003726327 0.014439305 -0.054820150 3 6 -0.026145412 -0.026619799 0.010118513 4 6 0.049916563 -0.007614482 0.001302588 5 6 0.013162132 0.006763009 0.009248873 6 6 -0.038468803 -0.007757809 -0.002176757 7 1 -0.003383572 0.009038160 0.004542900 8 1 -0.017469143 0.001668138 -0.010057530 9 1 -0.006108023 0.002045078 0.006135964 10 1 0.006291090 -0.003118305 0.002030207 11 1 -0.006992843 0.004637650 0.005772314 12 1 -0.007180709 -0.004152043 0.002525538 13 1 -0.003574522 0.014029885 0.043465285 14 1 -0.002953451 -0.000514471 -0.003221021 15 1 0.006695011 -0.004186060 0.001650607 16 1 0.009306368 -0.000471199 -0.003779883 ------------------------------------------------------------------- Cartesian Forces: Max 0.054820150 RMS 0.016674218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031453821 RMS 0.006151253 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 12 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04680 0.00023 0.00251 0.01512 0.01813 Eigenvalues --- 0.01903 0.02055 0.02116 0.02488 0.02640 Eigenvalues --- 0.03046 0.03436 0.03643 0.03816 0.04416 Eigenvalues --- 0.04894 0.05365 0.05846 0.06526 0.07232 Eigenvalues --- 0.08217 0.09294 0.09824 0.11748 0.12165 Eigenvalues --- 0.14471 0.15040 0.15278 0.19980 0.23878 Eigenvalues --- 0.28168 0.30257 0.31692 0.35698 0.36797 Eigenvalues --- 0.39185 0.40832 0.45968 0.63605 0.84022 Eigenvalues --- 1.12621 1.582721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 D43 R16 R19 1 0.42986 -0.42252 0.24848 0.23066 0.21996 D52 R6 D57 D21 R7 1 -0.18386 0.18363 -0.15839 -0.14932 -0.13519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02224 0.04874 -0.03897 -0.04680 2 R2 -0.34814 -0.42252 0.00839 0.00023 3 R3 0.22481 -0.05649 0.00576 0.00251 4 R4 0.09591 -0.08399 -0.00947 0.01512 5 R5 0.01556 -0.03367 0.00483 0.01813 6 R6 -0.12524 0.18363 0.00074 0.01903 7 R7 -0.02097 -0.13519 0.00438 0.02055 8 R8 0.19563 -0.01064 -0.00338 0.02116 9 R9 -0.18203 0.12846 -0.00296 0.02488 10 R10 0.12673 0.42986 -0.00443 0.02640 11 R11 0.17662 -0.08750 -0.00618 0.03046 12 R12 0.15041 0.03215 0.00094 0.03436 13 R13 -0.14284 0.01732 0.00256 0.03643 14 R14 -0.15438 -0.13045 -0.00435 0.03816 15 R15 -0.13467 -0.09073 -0.00167 0.04416 16 R16 -0.22160 0.23066 -0.00488 0.04894 17 R17 -0.12921 0.00505 0.00313 0.05365 18 R18 0.06754 0.00034 0.00155 0.05846 19 R19 0.20274 0.21996 0.00752 0.06526 20 R20 0.02116 0.06333 -0.00916 0.07232 21 R21 -0.12972 0.06403 -0.00144 0.08217 22 R22 0.17941 -0.00564 0.00025 0.09294 23 R23 -0.19354 -0.10794 -0.01083 0.09824 24 R24 -0.21272 -0.10757 -0.00392 0.11748 25 R25 0.18385 0.00439 -0.00001 0.12165 26 R26 0.15503 -0.00524 -0.00010 0.14471 27 A1 -0.01623 0.07730 -0.00084 0.15040 28 A2 0.08022 -0.00529 0.00356 0.15278 29 A3 0.03756 0.03725 0.01085 0.19980 30 A4 0.00201 0.03079 -0.00917 0.23878 31 A5 0.04354 0.01517 0.00299 0.28168 32 A6 0.00154 0.00579 -0.00104 0.30257 33 A7 0.00026 0.05319 -0.00109 0.31692 34 A8 -0.04191 0.03862 0.00076 0.35698 35 A9 0.05200 0.01747 -0.01502 0.36797 36 A10 0.02508 0.02446 0.00056 0.39185 37 A11 -0.01768 -0.01230 0.02198 0.40832 38 A12 0.02298 -0.08220 -0.03078 0.45968 39 A13 -0.04286 -0.03752 -0.01705 0.63605 40 A14 0.02243 0.05047 -0.02323 0.84022 41 A15 0.00291 -0.04278 -0.00039 1.12621 42 A16 -0.03024 -0.03033 -0.00560 1.58272 43 A17 -0.01566 -0.03518 0.000001000.00000 44 A18 -0.02862 -0.01616 0.000001000.00000 45 A19 -0.07224 -0.06779 0.000001000.00000 46 A20 0.00701 0.00392 0.000001000.00000 47 A21 0.00468 0.00999 0.000001000.00000 48 A22 0.01854 -0.02115 0.000001000.00000 49 A23 0.05042 0.01357 0.000001000.00000 50 A24 -0.10540 -0.07199 0.000001000.00000 51 A25 -0.05308 -0.07271 0.000001000.00000 52 A26 -0.01406 -0.03445 0.000001000.00000 53 A27 -0.03627 -0.08402 0.000001000.00000 54 A28 0.02760 0.02777 0.000001000.00000 55 A29 0.05178 0.05148 0.000001000.00000 56 A30 -0.11448 -0.01940 0.000001000.00000 57 A31 0.09928 -0.05554 0.000001000.00000 58 A32 -0.09303 -0.07381 0.000001000.00000 59 A33 0.01780 -0.03696 0.000001000.00000 60 A34 0.05468 0.05125 0.000001000.00000 61 A35 0.01718 0.00317 0.000001000.00000 62 A36 -0.02128 -0.12708 0.000001000.00000 63 A37 -0.04227 0.02681 0.000001000.00000 64 A38 0.07592 0.11290 0.000001000.00000 65 A39 0.05797 -0.00167 0.000001000.00000 66 A40 0.02866 -0.00657 0.000001000.00000 67 A41 0.09674 0.10108 0.000001000.00000 68 A42 0.08920 0.12607 0.000001000.00000 69 A43 -0.00624 -0.03266 0.000001000.00000 70 A44 0.03598 -0.03346 0.000001000.00000 71 A45 0.07012 -0.01906 0.000001000.00000 72 A46 -0.01408 0.00458 0.000001000.00000 73 D1 -0.00241 0.01053 0.000001000.00000 74 D2 0.03424 0.01758 0.000001000.00000 75 D3 -0.12294 -0.02570 0.000001000.00000 76 D4 -0.10881 0.09263 0.000001000.00000 77 D5 0.00830 -0.06466 0.000001000.00000 78 D6 0.02243 0.05367 0.000001000.00000 79 D7 0.01552 -0.02412 0.000001000.00000 80 D8 0.05217 -0.01707 0.000001000.00000 81 D9 -0.04729 0.04184 0.000001000.00000 82 D10 -0.01065 0.04889 0.000001000.00000 83 D11 0.02152 -0.04340 0.000001000.00000 84 D12 0.03127 -0.03300 0.000001000.00000 85 D13 0.04058 0.02117 0.000001000.00000 86 D14 -0.00345 -0.00245 0.000001000.00000 87 D15 0.00630 0.00795 0.000001000.00000 88 D16 0.01561 0.06212 0.000001000.00000 89 D17 0.06654 -0.02307 0.000001000.00000 90 D18 0.07629 -0.01266 0.000001000.00000 91 D19 0.08560 0.04150 0.000001000.00000 92 D20 -0.02070 -0.06103 0.000001000.00000 93 D21 0.02284 -0.14932 0.000001000.00000 94 D22 -0.01879 -0.09736 0.000001000.00000 95 D23 -0.05266 -0.06617 0.000001000.00000 96 D24 -0.00909 -0.08449 0.000001000.00000 97 D25 -0.00500 0.07667 0.000001000.00000 98 D26 0.03854 -0.01162 0.000001000.00000 99 D27 -0.00309 0.04034 0.000001000.00000 100 D28 -0.08914 0.00325 0.000001000.00000 101 D29 -0.04556 -0.01507 0.000001000.00000 102 D30 0.04219 0.00247 0.000001000.00000 103 D31 0.04391 0.00312 0.000001000.00000 104 D32 -0.03977 0.05490 0.000001000.00000 105 D33 0.00810 -0.00326 0.000001000.00000 106 D34 0.00982 -0.00260 0.000001000.00000 107 D35 -0.07385 0.04917 0.000001000.00000 108 D36 0.02677 -0.02445 0.000001000.00000 109 D37 0.02849 -0.02380 0.000001000.00000 110 D38 -0.05518 0.02797 0.000001000.00000 111 D39 -0.00283 0.08812 0.000001000.00000 112 D40 -0.03756 0.06692 0.000001000.00000 113 D41 0.11001 0.07960 0.000001000.00000 114 D42 0.08109 -0.06588 0.000001000.00000 115 D43 -0.05232 0.24848 0.000001000.00000 116 D44 -0.08124 0.10299 0.000001000.00000 117 D45 -0.10564 -0.01843 0.000001000.00000 118 D46 -0.14038 -0.03963 0.000001000.00000 119 D47 0.04174 0.06940 0.000001000.00000 120 D48 0.00701 0.04820 0.000001000.00000 121 D49 0.06325 0.01530 0.000001000.00000 122 D50 0.12669 0.02894 0.000001000.00000 123 D51 0.03147 0.02091 0.000001000.00000 124 D52 0.02726 -0.18386 0.000001000.00000 125 D53 -0.01326 -0.01371 0.000001000.00000 126 D54 0.00554 0.00587 0.000001000.00000 127 D55 0.06897 0.01951 0.000001000.00000 128 D56 -0.02625 0.01148 0.000001000.00000 129 D57 0.05243 -0.15839 0.000001000.00000 130 D58 0.01191 0.01176 0.000001000.00000 RFO step: Lambda0=2.205755590D-02 Lambda=-1.98036157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02690279 RMS(Int)= 0.00058578 Iteration 2 RMS(Cart)= 0.00047169 RMS(Int)= 0.00030623 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00030623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52675 0.00634 0.00000 0.01596 0.01581 2.54256 R2 4.57876 0.01201 0.00000 -0.11735 -0.11714 4.46162 R3 5.12314 -0.00124 0.00000 -0.04083 -0.04083 5.08232 R4 7.59385 0.00301 0.00000 -0.01468 -0.01505 7.57879 R5 6.57868 0.00896 0.00000 0.01486 0.01466 6.59334 R6 4.12820 -0.03145 0.00000 -0.00281 -0.00254 4.12566 R7 2.68077 0.02502 0.00000 -0.01357 -0.01369 2.66708 R8 4.03983 -0.00264 0.00000 -0.00072 -0.00075 4.03908 R9 6.08426 -0.00089 0.00000 0.06501 0.06533 6.14959 R10 3.79531 -0.01425 0.00000 0.04578 0.04575 3.84106 R11 6.38562 -0.00297 0.00000 -0.00838 -0.00820 6.37742 R12 4.94143 0.01315 0.00000 0.02811 0.02784 4.96926 R13 6.67328 -0.00235 0.00000 -0.05276 -0.05183 6.62145 R14 8.17045 -0.00130 0.00000 -0.13181 -0.13296 8.03749 R15 2.73338 0.00713 0.00000 -0.02500 -0.02469 2.70869 R16 4.88982 -0.01747 0.00000 -0.02954 -0.02955 4.86027 R17 2.04064 -0.00599 0.00000 -0.00898 -0.00864 2.03200 R18 2.02411 -0.00125 0.00000 0.00267 0.00280 2.02691 R19 6.06361 -0.01180 0.00000 0.10400 0.10400 6.16761 R20 2.53919 -0.01055 0.00000 0.00837 0.00890 2.54809 R21 6.59226 -0.00859 0.00000 -0.01404 -0.01401 6.57825 R22 2.02283 0.00572 0.00000 0.00323 0.00319 2.02602 R23 4.98179 0.00434 0.00000 0.04995 0.04964 5.03143 R24 4.94906 -0.00358 0.00000 -0.12677 -0.12653 4.82253 R25 2.02342 0.00244 0.00000 0.00097 0.00076 2.02418 R26 2.03654 -0.00037 0.00000 -0.00594 -0.00496 2.03159 A1 1.79231 -0.00266 0.00000 0.01005 0.00961 1.80192 A2 0.88122 0.00184 0.00000 0.00219 0.00240 0.88361 A3 0.84482 0.00218 0.00000 0.00474 0.00494 0.84976 A4 1.20550 0.00283 0.00000 0.00268 0.00263 1.20813 A5 0.46253 -0.01246 0.00000 -0.00304 -0.00283 0.45970 A6 0.89549 -0.00208 0.00000 -0.00324 -0.00353 0.89197 A7 1.75920 0.00261 0.00000 0.03257 0.03221 1.79141 A8 0.88618 -0.00388 0.00000 -0.00517 -0.00519 0.88099 A9 1.50892 -0.00259 0.00000 0.01408 0.01391 1.52283 A10 2.09752 -0.00848 0.00000 0.00177 0.00169 2.09920 A11 2.57463 -0.00974 0.00000 -0.00572 -0.00580 2.56883 A12 1.52206 0.00089 0.00000 -0.01805 -0.01818 1.50388 A13 0.47713 -0.00124 0.00000 -0.00759 -0.00747 0.46966 A14 1.48804 -0.00287 0.00000 -0.01097 -0.01092 1.47712 A15 1.80362 0.00107 0.00000 0.01200 0.01199 1.81561 A16 0.38403 0.00378 0.00000 -0.01163 -0.01167 0.37236 A17 0.90114 0.00592 0.00000 -0.00562 -0.00574 0.89541 A18 1.23595 0.00340 0.00000 0.00859 0.00826 1.24421 A19 0.97731 0.00172 0.00000 -0.01300 -0.01306 0.96426 A20 1.58535 -0.00041 0.00000 0.02677 0.02671 1.61206 A21 1.59706 -0.00421 0.00000 -0.00196 -0.00203 1.59503 A22 0.56768 0.00112 0.00000 -0.00576 -0.00518 0.56250 A23 0.41423 0.00075 0.00000 0.01196 0.01217 0.42640 A24 1.92032 0.00305 0.00000 -0.01628 -0.01620 1.90412 A25 1.66732 0.00311 0.00000 -0.01655 -0.01651 1.65081 A26 0.71844 -0.00416 0.00000 -0.02346 -0.02315 0.69529 A27 2.09431 0.00005 0.00000 -0.02415 -0.02427 2.07004 A28 2.03167 -0.00149 0.00000 0.00471 0.00452 2.03619 A29 2.02092 -0.00235 0.00000 0.00906 0.00867 2.02959 A30 1.30612 0.00345 0.00000 0.00538 0.00507 1.31119 A31 1.90966 0.00160 0.00000 -0.00377 -0.00396 1.90570 A32 2.28605 -0.00385 0.00000 -0.03449 -0.03444 2.25161 A33 2.13717 0.00099 0.00000 -0.01029 -0.01004 2.12712 A34 0.64958 -0.00121 0.00000 0.00813 0.00824 0.65782 A35 2.04376 0.00035 0.00000 0.00630 0.00617 2.04992 A36 2.04092 0.00218 0.00000 -0.04024 -0.04013 2.00079 A37 2.06299 -0.00146 0.00000 0.00215 0.00205 2.06504 A38 1.65640 -0.00030 0.00000 0.04431 0.04463 1.70103 A39 0.42027 -0.00478 0.00000 -0.00715 -0.00751 0.41275 A40 0.41912 0.00398 0.00000 0.00786 0.00792 0.42704 A41 1.88348 -0.00304 0.00000 0.03675 0.03681 1.92029 A42 1.84258 0.00004 0.00000 0.05065 0.05110 1.89368 A43 2.13841 -0.00101 0.00000 -0.01255 -0.01353 2.12488 A44 2.09842 0.00267 0.00000 -0.00546 -0.00479 2.09363 A45 0.71211 0.00034 0.00000 -0.00255 -0.00279 0.70932 A46 1.97249 0.00257 0.00000 0.01249 0.01265 1.98513 D1 -1.15253 0.00016 0.00000 0.02693 0.02719 -1.12534 D2 0.29386 -0.00161 0.00000 0.00327 0.00338 0.29724 D3 0.37702 -0.00207 0.00000 -0.00630 -0.00618 0.37085 D4 0.37064 -0.00520 0.00000 0.00898 0.00888 0.37951 D5 -0.82122 0.00585 0.00000 0.00508 0.00542 -0.81581 D6 -0.82760 0.00273 0.00000 0.02037 0.02047 -0.80714 D7 -0.46401 0.00201 0.00000 0.01597 0.01607 -0.44794 D8 0.98237 0.00024 0.00000 -0.00769 -0.00773 0.97464 D9 -2.70190 -0.00776 0.00000 -0.02556 -0.02560 -2.72749 D10 -1.25551 -0.00953 0.00000 -0.04922 -0.04940 -1.30491 D11 -0.00124 0.00472 0.00000 -0.01026 -0.01051 -0.01175 D12 -2.17209 0.00572 0.00000 -0.00716 -0.00705 -2.17915 D13 2.05824 0.00122 0.00000 0.00677 0.00695 2.06519 D14 -0.86509 -0.00113 0.00000 0.00110 0.00087 -0.86422 D15 -3.03594 -0.00013 0.00000 0.00420 0.00432 -3.03162 D16 1.19439 -0.00463 0.00000 0.01813 0.01832 1.21272 D17 0.47018 -0.00767 0.00000 -0.00963 -0.01015 0.46003 D18 -1.70068 -0.00668 0.00000 -0.00653 -0.00669 -1.70737 D19 2.52966 -0.01117 0.00000 0.00740 0.00731 2.53697 D20 1.19294 0.00140 0.00000 -0.02249 -0.02263 1.17031 D21 0.20078 -0.00109 0.00000 -0.05075 -0.05119 0.14959 D22 -0.22395 0.00573 0.00000 -0.00780 -0.00761 -0.23157 D23 0.49824 0.00131 0.00000 -0.02582 -0.02563 0.47261 D24 0.86229 0.00042 0.00000 -0.02729 -0.02706 0.83523 D25 -1.95612 -0.00238 0.00000 -0.00479 -0.00478 -1.96090 D26 -2.94828 -0.00487 0.00000 -0.03305 -0.03334 -2.98162 D27 2.91017 0.00194 0.00000 0.00990 0.01023 2.92041 D28 -0.96759 0.00075 0.00000 0.00199 0.00240 -0.96518 D29 -0.60354 -0.00015 0.00000 0.00052 0.00098 -0.60256 D30 -0.04701 -0.00301 0.00000 -0.00229 -0.00227 -0.04928 D31 -2.14202 -0.00286 0.00000 0.00078 0.00073 -2.14129 D32 0.52670 -0.01141 0.00000 -0.00059 -0.00077 0.52594 D33 0.27208 0.00061 0.00000 -0.00557 -0.00573 0.26635 D34 -1.82293 0.00076 0.00000 -0.00250 -0.00273 -1.82566 D35 0.84579 -0.00778 0.00000 -0.00387 -0.00423 0.84156 D36 0.83976 0.00178 0.00000 -0.01060 -0.01086 0.82890 D37 -1.25524 0.00193 0.00000 -0.00753 -0.00786 -1.26310 D38 1.41348 -0.00662 0.00000 -0.00891 -0.00936 1.40412 D39 -1.18952 -0.00306 0.00000 0.03947 0.03950 -1.15002 D40 1.64899 -0.00375 0.00000 0.03310 0.03325 1.68223 D41 -0.77316 -0.00505 0.00000 0.04866 0.04855 -0.72462 D42 0.84802 -0.00319 0.00000 -0.00384 -0.00378 0.84423 D43 -3.14080 -0.00591 0.00000 0.08036 0.08006 -3.06074 D44 -1.51962 -0.00405 0.00000 0.02785 0.02773 -1.49189 D45 0.67555 0.00140 0.00000 0.01389 0.01381 0.68936 D46 -2.76913 0.00071 0.00000 0.00751 0.00756 -2.76158 D47 -1.56868 0.00439 0.00000 0.04970 0.04977 -1.51892 D48 1.26983 0.00369 0.00000 0.04332 0.04351 1.31334 D49 1.09094 0.00096 0.00000 -0.00552 -0.00548 1.08546 D50 1.45267 -0.00320 0.00000 -0.00627 -0.00623 1.44644 D51 0.70869 -0.00338 0.00000 -0.01464 -0.01517 0.69351 D52 -0.42788 0.00424 0.00000 -0.07063 -0.06998 -0.49786 D53 -3.13769 -0.00817 0.00000 -0.05824 -0.05768 3.08782 D54 0.34645 0.00150 0.00000 0.00102 0.00126 0.34771 D55 0.70817 -0.00266 0.00000 0.00026 0.00052 0.70869 D56 -0.03580 -0.00284 0.00000 -0.00811 -0.00843 -0.04423 D57 3.01997 0.00464 0.00000 -0.06484 -0.06433 2.95564 D58 0.31016 -0.00777 0.00000 -0.05245 -0.05202 0.25813 Item Value Threshold Converged? Maximum Force 0.031454 0.000450 NO RMS Force 0.006151 0.000300 NO Maximum Displacement 0.155586 0.001800 NO RMS Displacement 0.026857 0.001200 NO Predicted change in Energy= 6.074192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160099 1.158966 0.181324 2 6 0 1.423510 -0.027350 -0.396214 3 6 0 1.027816 -1.227855 0.231597 4 6 0 -1.002893 -1.173805 0.162546 5 6 0 -1.419322 0.064964 -0.426186 6 6 0 -1.199128 1.250084 0.178104 7 1 0 1.257946 -2.155424 -0.285178 8 1 0 1.304314 -1.285458 1.293581 9 1 0 -1.151527 -2.061649 -0.425574 10 1 0 1.274743 2.089734 -0.335668 11 1 0 1.122019 1.199939 1.237502 12 1 0 -1.127115 -1.260560 1.224383 13 1 0 1.590596 -0.134183 -1.524201 14 1 0 -1.645683 0.062724 -1.474137 15 1 0 -1.135332 1.336030 1.243892 16 1 0 -1.479998 2.163848 -0.313752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345467 0.000000 3 C 2.391013 1.411358 0.000000 4 C 3.181306 2.741167 2.032601 0.000000 5 C 2.866936 2.844489 2.844740 1.433376 0.000000 6 C 2.360988 2.973198 3.332015 2.431869 1.348393 7 H 3.348489 2.137390 1.086462 2.505080 3.481059 8 H 2.689447 2.110083 1.098899 2.571946 3.492769 9 H 4.010524 3.281775 2.424174 1.075288 2.143408 10 H 1.070865 2.123168 3.374783 4.010801 3.371332 11 H 1.057659 2.065469 2.629621 3.362356 3.242598 12 H 3.489044 3.263867 2.372851 1.072594 2.137002 13 H 2.183204 1.145289 2.143751 3.263757 3.210125 14 H 3.437254 3.254225 3.423846 2.149631 1.072122 15 H 2.535628 3.331129 3.503920 2.736077 2.117881 16 H 2.867926 3.638476 4.253256 3.405057 2.102768 6 7 8 9 10 6 C 0.000000 7 H 4.224847 0.000000 8 H 3.733696 1.803183 0.000000 9 H 3.366641 2.415381 3.096630 0.000000 10 H 2.662520 4.245491 3.747966 4.809246 0.000000 11 H 2.551972 3.687206 2.492704 4.309616 1.813814 12 H 2.720886 2.961093 2.432540 1.834311 4.407624 13 H 3.549169 2.394003 3.057334 3.527229 2.541295 14 H 2.083060 3.842508 4.263841 2.420048 3.732797 15 H 1.071149 4.500676 3.581416 3.785710 2.978513 16 H 1.075069 5.114026 4.715254 4.239719 2.755825 11 12 13 14 15 11 H 0.000000 12 H 3.333591 0.000000 13 H 3.102652 4.026089 0.000000 14 H 4.038122 3.049919 3.242650 0.000000 15 H 2.261459 2.596676 4.153860 3.044577 0.000000 16 H 3.178994 3.770538 4.021776 2.405965 1.797312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782466 -1.440352 0.156394 2 6 0 -1.365250 -0.378455 -0.429285 3 6 0 -1.344801 0.883124 0.203115 4 6 0 0.616245 1.416919 0.174293 5 6 0 1.383548 0.352660 -0.402910 6 6 0 1.502480 -0.847571 0.199970 7 1 0 -1.822335 1.706652 -0.320490 8 1 0 -1.646969 0.855164 1.259284 9 1 0 0.514175 2.311813 -0.413065 10 1 0 -0.613778 -2.362991 -0.360358 11 1 0 -0.754943 -1.472011 1.213220 12 1 0 0.689308 1.532378 1.238149 13 1 0 -1.533851 -0.320685 -1.560623 14 1 0 1.620192 0.423426 -1.446192 15 1 0 1.445246 -0.951690 1.264509 16 1 0 2.044421 -1.640006 -0.283891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913521 3.5453250 2.3132584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7518880533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999440 -0.000128 -0.002409 0.033386 Ang= -3.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724334. 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) = -231.603548736 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031667150 -0.002562173 -0.018046850 2 6 -0.002517396 0.012631586 -0.049869845 3 6 -0.023036981 -0.018887065 0.014123242 4 6 0.045018043 -0.003616787 0.000589624 5 6 0.010677978 0.005995558 0.007253077 6 6 -0.033828327 -0.006298669 -0.002877961 7 1 -0.001812349 0.006035972 0.003168779 8 1 -0.015590508 -0.001475779 -0.009355240 9 1 -0.008320858 -0.001560160 0.006336670 10 1 0.002923485 0.000622066 -0.000132944 11 1 -0.007014027 0.003512820 0.012335818 12 1 -0.005964011 -0.005359024 0.000901040 13 1 -0.005840384 0.013566809 0.039142730 14 1 0.000166255 -0.000182166 -0.002545995 15 1 0.007201873 -0.003063178 0.001333790 16 1 0.006270057 0.000640191 -0.002355937 ------------------------------------------------------------------- Cartesian Forces: Max 0.049869845 RMS 0.015245941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030448288 RMS 0.005648579 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02250 -0.00616 0.00640 0.00998 0.01731 Eigenvalues --- 0.01869 0.01948 0.02119 0.02228 0.02811 Eigenvalues --- 0.02966 0.03467 0.03698 0.03788 0.04535 Eigenvalues --- 0.04936 0.05379 0.05826 0.06651 0.07405 Eigenvalues --- 0.08581 0.09118 0.10303 0.11842 0.12531 Eigenvalues --- 0.14498 0.14831 0.15376 0.20279 0.24235 Eigenvalues --- 0.28009 0.30420 0.31559 0.35512 0.36826 Eigenvalues --- 0.38844 0.41872 0.46866 0.64115 0.82284 Eigenvalues --- 1.11372 1.582991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R23 R16 R14 1 0.46255 -0.41319 -0.37365 0.25799 -0.16599 D46 R19 A42 D43 A36 1 -0.13686 0.13589 0.13279 0.13182 -0.12569 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01627 0.05519 -0.02574 -0.02250 2 R2 -0.35278 -0.41319 -0.01763 -0.00616 3 R3 0.22178 0.01992 0.00601 0.00640 4 R4 0.09984 0.03960 -0.01288 0.00998 5 R5 0.01217 -0.02808 0.00203 0.01731 6 R6 -0.12620 0.00791 -0.00074 0.01869 7 R7 -0.02225 -0.08668 0.00132 0.01948 8 R8 0.19526 -0.01758 0.00204 0.02119 9 R9 -0.18262 -0.02042 -0.00313 0.02228 10 R10 0.12217 0.46255 0.00047 0.02811 11 R11 0.17291 -0.05049 -0.00358 0.02966 12 R12 0.14188 0.07556 0.00213 0.03467 13 R13 -0.10907 -0.00261 0.00264 0.03698 14 R14 -0.17328 -0.16599 -0.00223 0.03788 15 R15 -0.13421 -0.08542 0.00271 0.04535 16 R16 -0.22145 0.25799 -0.00400 0.04936 17 R17 -0.13358 -0.00727 0.00307 0.05379 18 R18 0.07035 -0.01064 0.00271 0.05826 19 R19 0.20214 0.13589 0.00830 0.06651 20 R20 0.02118 0.05566 -0.00790 0.07405 21 R21 -0.12834 0.09896 -0.00281 0.08581 22 R22 0.18097 -0.00769 0.00042 0.09118 23 R23 -0.19182 -0.37365 -0.01014 0.10303 24 R24 -0.21135 -0.07578 -0.00570 0.11842 25 R25 0.17473 0.00098 0.00536 0.12531 26 R26 0.17180 -0.00411 0.00072 0.14498 27 A1 -0.02056 0.06688 0.00022 0.14831 28 A2 0.07668 0.00127 0.00510 0.15376 29 A3 0.03786 0.06227 0.01094 0.20279 30 A4 0.00204 0.03609 -0.00870 0.24235 31 A5 0.04525 0.01346 0.00193 0.28009 32 A6 -0.00354 0.00962 -0.00178 0.30420 33 A7 -0.00163 0.01602 -0.00079 0.31559 34 A8 -0.04328 0.02169 0.00201 0.35512 35 A9 0.05295 0.00798 -0.01077 0.36826 36 A10 0.02231 -0.00099 0.00108 0.38844 37 A11 -0.01883 -0.02249 0.01745 0.41872 38 A12 0.02605 -0.06963 -0.03654 0.46866 39 A13 -0.04102 -0.02065 -0.01208 0.64115 40 A14 0.02014 0.07153 -0.01241 0.82284 41 A15 0.00454 -0.05911 0.01440 1.11372 42 A16 -0.02849 -0.00239 -0.00901 1.58299 43 A17 -0.01502 -0.00794 0.000001000.00000 44 A18 -0.00915 -0.03281 0.000001000.00000 45 A19 -0.07307 -0.09159 0.000001000.00000 46 A20 0.00806 -0.05232 0.000001000.00000 47 A21 0.00930 -0.00130 0.000001000.00000 48 A22 0.01796 0.00172 0.000001000.00000 49 A23 0.05456 0.01378 0.000001000.00000 50 A24 -0.09990 -0.07841 0.000001000.00000 51 A25 -0.05500 -0.09338 0.000001000.00000 52 A26 -0.01153 -0.01467 0.000001000.00000 53 A27 -0.03191 -0.07364 0.000001000.00000 54 A28 0.02883 0.08403 0.000001000.00000 55 A29 0.04663 0.07814 0.000001000.00000 56 A30 -0.11053 -0.06102 0.000001000.00000 57 A31 0.09804 -0.06200 0.000001000.00000 58 A32 -0.09106 -0.09073 0.000001000.00000 59 A33 0.01054 -0.03326 0.000001000.00000 60 A34 0.05127 0.07441 0.000001000.00000 61 A35 0.01109 0.00137 0.000001000.00000 62 A36 -0.03292 -0.12569 0.000001000.00000 63 A37 -0.03649 0.00755 0.000001000.00000 64 A38 0.08881 0.11377 0.000001000.00000 65 A39 0.05721 0.03210 0.000001000.00000 66 A40 0.02988 0.01222 0.000001000.00000 67 A41 0.10649 0.11113 0.000001000.00000 68 A42 0.10370 0.13279 0.000001000.00000 69 A43 -0.03753 -0.01415 0.000001000.00000 70 A44 0.03809 0.00582 0.000001000.00000 71 A45 0.06926 0.03012 0.000001000.00000 72 A46 -0.01509 -0.00516 0.000001000.00000 73 D1 0.00087 -0.02446 0.000001000.00000 74 D2 0.03657 0.01746 0.000001000.00000 75 D3 -0.11752 -0.04587 0.000001000.00000 76 D4 -0.10524 0.04800 0.000001000.00000 77 D5 0.01181 -0.04317 0.000001000.00000 78 D6 0.02409 0.05070 0.000001000.00000 79 D7 0.01624 -0.04082 0.000001000.00000 80 D8 0.05194 0.00110 0.000001000.00000 81 D9 -0.04464 0.07168 0.000001000.00000 82 D10 -0.00894 0.11361 0.000001000.00000 83 D11 0.01763 -0.01924 0.000001000.00000 84 D12 0.03047 0.01206 0.000001000.00000 85 D13 0.04279 0.04071 0.000001000.00000 86 D14 -0.00838 -0.00277 0.000001000.00000 87 D15 0.00446 0.02853 0.000001000.00000 88 D16 0.01678 0.05718 0.000001000.00000 89 D17 0.06334 -0.00200 0.000001000.00000 90 D18 0.07618 0.02929 0.000001000.00000 91 D19 0.08850 0.05794 0.000001000.00000 92 D20 -0.01756 -0.03409 0.000001000.00000 93 D21 0.02307 -0.04248 0.000001000.00000 94 D22 -0.02029 -0.07981 0.000001000.00000 95 D23 -0.03793 -0.04903 0.000001000.00000 96 D24 -0.01030 -0.07353 0.000001000.00000 97 D25 -0.00172 0.07911 0.000001000.00000 98 D26 0.03891 0.07072 0.000001000.00000 99 D27 -0.00444 0.03339 0.000001000.00000 100 D28 -0.07668 -0.01071 0.000001000.00000 101 D29 -0.04905 -0.03522 0.000001000.00000 102 D30 0.03905 -0.00361 0.000001000.00000 103 D31 0.04146 -0.02496 0.000001000.00000 104 D32 -0.04051 -0.00453 0.000001000.00000 105 D33 0.00720 -0.00463 0.000001000.00000 106 D34 0.00961 -0.02598 0.000001000.00000 107 D35 -0.07236 -0.00556 0.000001000.00000 108 D36 0.02538 -0.00191 0.000001000.00000 109 D37 0.02779 -0.02326 0.000001000.00000 110 D38 -0.05417 -0.00284 0.000001000.00000 111 D39 0.01197 0.07351 0.000001000.00000 112 D40 -0.04889 -0.01395 0.000001000.00000 113 D41 0.11566 0.04255 0.000001000.00000 114 D42 0.07639 -0.08794 0.000001000.00000 115 D43 -0.04476 0.13182 0.000001000.00000 116 D44 -0.08403 0.00133 0.000001000.00000 117 D45 -0.09276 -0.04939 0.000001000.00000 118 D46 -0.15362 -0.13686 0.000001000.00000 119 D47 0.05340 0.07460 0.000001000.00000 120 D48 -0.00746 -0.01286 0.000001000.00000 121 D49 0.05462 0.02785 0.000001000.00000 122 D50 0.12189 0.07884 0.000001000.00000 123 D51 0.01890 0.01212 0.000001000.00000 124 D52 -0.06471 -0.10951 0.000001000.00000 125 D53 -0.02291 -0.07264 0.000001000.00000 126 D54 0.00810 -0.00706 0.000001000.00000 127 D55 0.07536 0.04392 0.000001000.00000 128 D56 -0.02762 -0.02279 0.000001000.00000 129 D57 -0.01150 -0.02018 0.000001000.00000 130 D58 0.03029 0.01668 0.000001000.00000 RFO step: Lambda0=1.684456126D-02 Lambda=-2.85117428D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.02952117 RMS(Int)= 0.00067208 Iteration 2 RMS(Cart)= 0.00049057 RMS(Int)= 0.00028744 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00028744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54256 0.00173 0.00000 0.01691 0.01722 2.55978 R2 4.46162 0.01221 0.00000 -0.08814 -0.08777 4.37385 R3 5.08232 0.00090 0.00000 0.04770 0.04773 5.13005 R4 7.57879 0.00431 0.00000 0.07308 0.07261 7.65140 R5 6.59334 0.00784 0.00000 0.00840 0.00841 6.60175 R6 4.12566 -0.03045 0.00000 -0.07293 -0.07284 4.05282 R7 2.66708 0.02075 0.00000 0.02080 0.02115 2.68823 R8 4.03908 -0.00119 0.00000 0.00883 0.00866 4.04775 R9 6.14959 -0.00169 0.00000 -0.05884 -0.05884 6.09075 R10 3.84106 -0.01293 0.00000 0.03922 0.03938 3.88044 R11 6.37742 -0.00023 0.00000 0.02643 0.02596 6.40338 R12 4.96926 0.01252 0.00000 0.01683 0.01687 4.98613 R13 6.62145 -0.00279 0.00000 -0.06312 -0.06311 6.55834 R14 8.03749 -0.00087 0.00000 -0.11535 -0.11615 7.92134 R15 2.70869 0.00632 0.00000 -0.02003 -0.01948 2.68920 R16 4.86027 -0.01573 0.00000 -0.00604 -0.00617 4.85411 R17 2.03200 -0.00412 0.00000 -0.01530 -0.01490 2.01710 R18 2.02691 -0.00235 0.00000 -0.00159 -0.00155 2.02536 R19 6.16761 -0.01071 0.00000 0.05620 0.05622 6.22382 R20 2.54809 -0.00818 0.00000 0.00258 0.00327 2.55137 R21 6.57825 -0.00544 0.00000 0.00445 0.00468 6.58293 R22 2.02602 0.00442 0.00000 0.00044 0.00055 2.02657 R23 5.03143 0.00255 0.00000 -0.14742 -0.14728 4.88415 R24 4.82253 -0.00187 0.00000 -0.08240 -0.08214 4.74039 R25 2.02418 0.00220 0.00000 -0.00200 -0.00201 2.02216 R26 2.03159 0.00089 0.00000 -0.00400 -0.00331 2.02827 A1 1.80192 -0.00121 0.00000 -0.00425 -0.00449 1.79743 A2 0.88361 0.00057 0.00000 -0.00245 -0.00251 0.88110 A3 0.84976 0.00255 0.00000 0.01408 0.01423 0.86399 A4 1.20813 0.00265 0.00000 0.00216 0.00209 1.21022 A5 0.45970 -0.00970 0.00000 0.00409 0.00405 0.46375 A6 0.89197 -0.00140 0.00000 -0.00089 -0.00099 0.89098 A7 1.79141 0.00248 0.00000 0.00114 0.00094 1.79236 A8 0.88099 -0.00406 0.00000 -0.01504 -0.01482 0.86617 A9 1.52283 -0.00188 0.00000 0.01004 0.00992 1.53276 A10 2.09920 -0.00884 0.00000 -0.00451 -0.00434 2.09487 A11 2.56883 -0.00778 0.00000 -0.00232 -0.00230 2.56653 A12 1.50388 0.00067 0.00000 -0.00054 -0.00039 1.50349 A13 0.46966 0.00104 0.00000 0.00210 0.00200 0.47166 A14 1.47712 -0.00241 0.00000 -0.00037 -0.00065 1.47647 A15 1.81561 0.00176 0.00000 0.00277 0.00259 1.81819 A16 0.37236 0.00447 0.00000 0.00366 0.00399 0.37635 A17 0.89541 0.01010 0.00000 0.00571 0.00530 0.90071 A18 1.24421 0.00387 0.00000 -0.00735 -0.00756 1.23665 A19 0.96426 0.00255 0.00000 -0.02349 -0.02349 0.94077 A20 1.61206 -0.00018 0.00000 -0.01499 -0.01521 1.59685 A21 1.59503 -0.00376 0.00000 -0.00608 -0.00636 1.58867 A22 0.56250 0.00508 0.00000 0.01106 0.01078 0.57328 A23 0.42640 0.00052 0.00000 0.00831 0.00840 0.43480 A24 1.90412 0.00210 0.00000 -0.01943 -0.01928 1.88484 A25 1.65081 0.00205 0.00000 -0.02283 -0.02277 1.62804 A26 0.69529 -0.00275 0.00000 -0.00558 -0.00534 0.68995 A27 2.07004 0.00100 0.00000 -0.00919 -0.00927 2.06077 A28 2.03619 0.00015 0.00000 0.02780 0.02801 2.06420 A29 2.02959 -0.00091 0.00000 0.01673 0.01627 2.04586 A30 1.31119 0.00223 0.00000 -0.02461 -0.02452 1.28667 A31 1.90570 0.00001 0.00000 -0.00300 -0.00309 1.90261 A32 2.25161 -0.00239 0.00000 -0.03708 -0.03687 2.21473 A33 2.12712 0.00075 0.00000 -0.00343 -0.00318 2.12395 A34 0.65782 -0.00076 0.00000 0.02147 0.02156 0.67938 A35 2.04992 0.00053 0.00000 0.00325 0.00283 2.05275 A36 2.00079 0.00217 0.00000 -0.02592 -0.02602 1.97477 A37 2.06504 -0.00143 0.00000 -0.01167 -0.01229 2.05275 A38 1.70103 -0.00156 0.00000 0.03553 0.03582 1.73686 A39 0.41275 -0.00254 0.00000 0.01742 0.01782 0.43058 A40 0.42704 0.00780 0.00000 0.01268 0.01258 0.43962 A41 1.92029 -0.00259 0.00000 0.03485 0.03473 1.95503 A42 1.89368 0.00070 0.00000 0.03192 0.03164 1.92532 A43 2.12488 0.00106 0.00000 -0.00181 -0.00240 2.12248 A44 2.09363 0.00210 0.00000 0.01893 0.01862 2.11226 A45 0.70932 0.00496 0.00000 0.03304 0.03344 0.74276 A46 1.98513 0.00075 0.00000 0.00324 0.00268 1.98782 D1 -1.12534 -0.00012 0.00000 0.00221 0.00220 -1.12314 D2 0.29724 -0.00116 0.00000 0.00216 0.00188 0.29912 D3 0.37085 -0.00228 0.00000 -0.01140 -0.01132 0.35952 D4 0.37951 -0.00533 0.00000 -0.02062 -0.02035 0.35916 D5 -0.81581 0.00525 0.00000 0.01610 0.01582 -0.79999 D6 -0.80714 0.00220 0.00000 0.00688 0.00679 -0.80035 D7 -0.44794 0.00129 0.00000 0.00665 0.00661 -0.44134 D8 0.97464 0.00025 0.00000 0.00659 0.00629 0.98092 D9 -2.72749 -0.00649 0.00000 -0.00963 -0.00956 -2.73705 D10 -1.30491 -0.00753 0.00000 -0.00969 -0.00988 -1.31479 D11 -0.01175 0.00377 0.00000 0.00880 0.00895 -0.00280 D12 -2.17915 0.00344 0.00000 0.02845 0.02834 -2.15080 D13 2.06519 0.00110 0.00000 -0.00718 -0.00713 2.05806 D14 -0.86422 -0.00069 0.00000 0.00073 0.00082 -0.86340 D15 -3.03162 -0.00102 0.00000 0.02038 0.02021 -3.01140 D16 1.21272 -0.00336 0.00000 -0.01525 -0.01526 1.19746 D17 0.46003 -0.00605 0.00000 0.01295 0.01301 0.47304 D18 -1.70737 -0.00637 0.00000 0.03260 0.03240 -1.67496 D19 2.53697 -0.00871 0.00000 -0.00302 -0.00307 2.53390 D20 1.17031 0.00286 0.00000 -0.00631 -0.00656 1.16375 D21 0.14959 0.00070 0.00000 0.04539 0.04503 0.19462 D22 -0.23157 0.00547 0.00000 0.00197 0.00207 -0.22950 D23 0.47261 0.00114 0.00000 -0.01022 -0.01028 0.46233 D24 0.83523 0.00002 0.00000 -0.01048 -0.01045 0.82478 D25 -1.96090 -0.00068 0.00000 -0.01736 -0.01737 -1.97827 D26 -2.98162 -0.00285 0.00000 0.03434 0.03422 -2.94740 D27 2.92041 0.00192 0.00000 -0.00908 -0.00874 2.91167 D28 -0.96518 0.00028 0.00000 -0.01014 -0.01018 -0.97537 D29 -0.60256 -0.00084 0.00000 -0.01040 -0.01035 -0.61292 D30 -0.04928 -0.00469 0.00000 0.00568 0.00595 -0.04333 D31 -2.14129 -0.00522 0.00000 0.00314 0.00319 -2.13810 D32 0.52594 -0.01073 0.00000 -0.02723 -0.02715 0.49879 D33 0.26635 -0.00052 0.00000 -0.00182 -0.00174 0.26460 D34 -1.82566 -0.00105 0.00000 -0.00436 -0.00450 -1.83016 D35 0.84156 -0.00656 0.00000 -0.03473 -0.03484 0.80672 D36 0.82890 0.00442 0.00000 0.00931 0.00906 0.83797 D37 -1.26310 0.00389 0.00000 0.00677 0.00631 -1.25680 D38 1.40412 -0.00162 0.00000 -0.02360 -0.02403 1.38009 D39 -1.15002 -0.00206 0.00000 0.01636 0.01638 -1.13364 D40 1.68223 -0.00288 0.00000 -0.02902 -0.02896 1.65327 D41 -0.72462 -0.00659 0.00000 0.00855 0.00851 -0.71610 D42 0.84423 -0.00424 0.00000 -0.01897 -0.01880 0.82543 D43 -3.06074 -0.00800 0.00000 -0.00967 -0.01001 -3.07075 D44 -1.49189 -0.00565 0.00000 -0.03719 -0.03732 -1.52922 D45 0.68936 0.00127 0.00000 -0.01502 -0.01530 0.67406 D46 -2.76158 0.00045 0.00000 -0.06040 -0.06063 -2.82221 D47 -1.51892 0.00305 0.00000 0.03604 0.03610 -1.48281 D48 1.31334 0.00222 0.00000 -0.00933 -0.00924 1.30410 D49 1.08546 0.00130 0.00000 0.00376 0.00349 1.08895 D50 1.44644 -0.00133 0.00000 0.02861 0.02937 1.47581 D51 0.69351 -0.00650 0.00000 -0.01584 -0.01653 0.67699 D52 -0.49786 0.00464 0.00000 -0.00701 -0.00672 -0.50457 D53 3.08782 -0.00590 0.00000 -0.06179 -0.06131 3.02650 D54 0.34771 0.00128 0.00000 -0.01065 -0.01066 0.33705 D55 0.70869 -0.00134 0.00000 0.01420 0.01522 0.72391 D56 -0.04423 -0.00651 0.00000 -0.03024 -0.03068 -0.07491 D57 2.95564 0.00513 0.00000 0.03620 0.03605 2.99170 D58 0.25813 -0.00541 0.00000 -0.01858 -0.01854 0.23959 Item Value Threshold Converged? Maximum Force 0.030448 0.000450 NO RMS Force 0.005649 0.000300 NO Maximum Displacement 0.195106 0.001800 NO RMS Displacement 0.029482 0.001200 NO Predicted change in Energy=-3.700169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143993 1.173548 0.183056 2 6 0 1.419025 -0.015874 -0.403896 3 6 0 1.024293 -1.228717 0.226060 4 6 0 -1.027712 -1.182429 0.164904 5 6 0 -1.422224 0.051506 -0.424064 6 6 0 -1.169700 1.235531 0.173561 7 1 0 1.274252 -2.150170 -0.294906 8 1 0 1.281693 -1.304568 1.282876 9 1 0 -1.195808 -2.081691 -0.385020 10 1 0 1.205287 2.103626 -0.361150 11 1 0 1.095797 1.201944 1.250128 12 1 0 -1.122761 -1.270365 1.228827 13 1 0 1.588884 -0.076637 -1.501779 14 1 0 -1.618806 0.058731 -1.478280 15 1 0 -1.099415 1.322930 1.237750 16 1 0 -1.376752 2.162639 -0.326048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354578 0.000000 3 C 2.405630 1.422549 0.000000 4 C 3.204257 2.769641 2.053438 0.000000 5 C 2.865841 2.842120 2.836736 1.423066 0.000000 6 C 2.314543 2.932741 3.299830 2.422140 1.350126 7 H 3.360435 2.141975 1.087640 2.539092 3.483538 8 H 2.714705 2.127156 1.090353 2.568683 3.473290 9 H 4.048946 3.332463 2.455571 1.067401 2.145534 10 H 1.079333 2.130679 3.388522 4.007639 3.334512 11 H 1.068537 2.079268 2.638549 3.372275 3.235253 12 H 3.493497 3.271117 2.370045 1.071773 2.137538 13 H 2.144658 1.112605 2.152086 3.293506 3.200728 14 H 3.411145 3.223086 3.398274 2.142411 1.072412 15 H 2.483460 3.290888 3.470526 2.726346 2.117157 16 H 2.755294 3.545187 4.191793 3.398873 2.113896 6 7 8 9 10 6 C 0.000000 7 H 4.201825 0.000000 8 H 3.700272 1.790110 0.000000 9 H 3.364023 2.472652 3.086067 0.000000 10 H 2.584583 4.254871 3.784765 4.825215 0.000000 11 H 2.508507 3.695355 2.513609 4.325208 1.849658 12 H 2.719430 2.973464 2.405304 1.807785 4.396776 13 H 3.484011 2.419726 3.058837 3.608587 2.490327 14 H 2.077289 3.827454 4.230303 2.440400 3.661294 15 H 1.070083 4.477249 3.546189 3.772813 2.911634 16 H 1.073317 5.062520 4.655909 4.248594 2.582952 11 12 13 14 15 11 H 0.000000 12 H 3.321861 0.000000 13 H 3.074231 4.029169 0.000000 14 H 4.014999 3.056302 3.210630 0.000000 15 H 2.198579 2.593415 4.085432 3.040524 0.000000 16 H 3.085574 3.777255 3.897653 2.410945 1.796521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832821 -1.412456 0.170235 2 6 0 -1.377001 -0.327899 -0.431834 3 6 0 -1.299842 0.947286 0.193940 4 6 0 0.702954 1.399776 0.168030 5 6 0 1.395708 0.295728 -0.403183 6 6 0 1.426653 -0.911492 0.200556 7 1 0 -1.755971 1.778255 -0.339351 8 1 0 -1.587579 0.963196 1.245521 9 1 0 0.658254 2.310477 -0.386923 10 1 0 -0.656686 -2.332068 -0.366655 11 1 0 -0.799053 -1.423518 1.238182 12 1 0 0.754027 1.512921 1.232590 13 1 0 -1.536054 -0.315083 -1.532937 14 1 0 1.607768 0.331655 -1.453806 15 1 0 1.359852 -1.008544 1.264133 16 1 0 1.861532 -1.762941 -0.287218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540087 3.5972767 2.3247801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0146703858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.003317 -0.000061 0.023273 Ang= 2.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724434. 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) = -231.604838453 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024838838 -0.007036223 -0.015899199 2 6 -0.007309837 0.014298222 -0.023075906 3 6 -0.015874727 -0.012065772 0.000647425 4 6 0.043940720 -0.003394152 0.006972789 5 6 0.009693351 0.008719804 0.003305616 6 6 -0.027922165 -0.004484014 -0.001107930 7 1 -0.003773843 0.006110844 0.002521642 8 1 -0.013348614 0.001079150 -0.004734664 9 1 -0.007165781 -0.004570203 -0.000091020 10 1 0.006430018 -0.003611029 0.006253916 11 1 -0.004103471 0.005667972 0.002786442 12 1 -0.006210791 -0.002383220 0.002277555 13 1 -0.004644368 0.006096001 0.023183580 14 1 -0.001033738 -0.001269952 -0.002426117 15 1 0.004082220 -0.003012551 0.002095578 16 1 0.002402189 -0.000144877 -0.002709706 ------------------------------------------------------------------- Cartesian Forces: Max 0.043940720 RMS 0.011420133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017326231 RMS 0.003739186 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 7 9 10 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02863 0.00148 0.00710 0.01517 0.01828 Eigenvalues --- 0.01915 0.02090 0.02233 0.02769 0.02895 Eigenvalues --- 0.03028 0.03498 0.03605 0.03907 0.04583 Eigenvalues --- 0.05028 0.05516 0.05758 0.06302 0.07152 Eigenvalues --- 0.08682 0.08912 0.10323 0.11926 0.12741 Eigenvalues --- 0.14386 0.14939 0.15341 0.21473 0.24637 Eigenvalues --- 0.27806 0.30610 0.31528 0.35377 0.36856 Eigenvalues --- 0.37702 0.41587 0.47316 0.63716 0.82229 Eigenvalues --- 1.10367 1.582861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R23 D43 R16 1 0.48443 -0.45121 -0.28872 0.15966 0.15800 R14 A42 D46 R12 D52 1 -0.15682 0.14182 -0.13443 0.13137 -0.13012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00567 0.05607 -0.02427 -0.02863 2 R2 -0.35448 -0.45121 -0.00214 0.00148 3 R3 0.22004 -0.01018 0.00046 0.00710 4 R4 0.09931 0.00605 -0.00730 0.01517 5 R5 0.01538 -0.06425 0.00447 0.01828 6 R6 -0.12911 0.04660 -0.00276 0.01915 7 R7 -0.01379 -0.11545 -0.00524 0.02090 8 R8 0.17964 -0.04000 -0.00418 0.02233 9 R9 -0.18694 -0.02957 -0.00149 0.02769 10 R10 0.12603 0.48443 -0.00183 0.02895 11 R11 0.16692 -0.06121 -0.00283 0.03028 12 R12 0.15177 0.13137 0.00282 0.03498 13 R13 -0.10536 0.03290 0.00177 0.03605 14 R14 -0.17721 -0.15682 -0.00129 0.03907 15 R15 -0.13488 -0.09074 0.00215 0.04583 16 R16 -0.22019 0.15800 -0.00297 0.05028 17 R17 -0.12922 0.00960 -0.00205 0.05516 18 R18 0.06984 -0.00660 0.00308 0.05758 19 R19 0.20400 0.10690 -0.00034 0.06302 20 R20 0.02201 0.06823 -0.00844 0.07152 21 R21 -0.11870 0.05480 -0.00333 0.08682 22 R22 0.18425 -0.00907 0.00266 0.08912 23 R23 -0.18822 -0.28872 -0.00750 0.10323 24 R24 -0.21201 -0.04618 -0.00243 0.11926 25 R25 0.17246 0.00127 0.00287 0.12741 26 R26 0.17441 -0.00416 0.00004 0.14386 27 A1 -0.02068 0.07018 0.00262 0.14939 28 A2 0.07530 0.00797 0.00081 0.15341 29 A3 0.04070 0.05643 -0.00186 0.21473 30 A4 0.00352 0.03607 -0.00055 0.24637 31 A5 0.04274 0.00754 0.00252 0.27806 32 A6 -0.00018 0.00960 0.00355 0.30610 33 A7 -0.00468 0.01764 -0.00008 0.31528 34 A8 -0.04180 0.01509 0.00246 0.35377 35 A9 0.05192 0.00232 -0.00708 0.36856 36 A10 0.02089 0.01478 -0.00319 0.37702 37 A11 -0.00148 -0.01445 0.01029 0.41587 38 A12 0.02862 -0.07046 -0.02022 0.47316 39 A13 -0.02238 -0.02927 -0.00759 0.63716 40 A14 0.01610 0.07737 -0.01367 0.82229 41 A15 0.00524 -0.06860 0.00480 1.10367 42 A16 -0.02990 -0.01700 0.00239 1.58286 43 A17 0.00110 -0.02644 0.000001000.00000 44 A18 -0.01599 -0.03827 0.000001000.00000 45 A19 -0.07695 -0.09601 0.000001000.00000 46 A20 0.01063 -0.03712 0.000001000.00000 47 A21 0.00117 0.00349 0.000001000.00000 48 A22 0.03372 -0.01367 0.000001000.00000 49 A23 0.05553 0.01534 0.000001000.00000 50 A24 -0.10420 -0.08460 0.000001000.00000 51 A25 -0.05668 -0.09090 0.000001000.00000 52 A26 -0.01201 -0.01995 0.000001000.00000 53 A27 -0.03492 -0.07975 0.000001000.00000 54 A28 0.02532 0.06196 0.000001000.00000 55 A29 0.04478 0.06529 0.000001000.00000 56 A30 -0.11239 -0.06005 0.000001000.00000 57 A31 0.09687 -0.04642 0.000001000.00000 58 A32 -0.09161 -0.09247 0.000001000.00000 59 A33 0.02469 -0.03119 0.000001000.00000 60 A34 0.06639 0.07981 0.000001000.00000 61 A35 0.00700 -0.00544 0.000001000.00000 62 A36 -0.02872 -0.12321 0.000001000.00000 63 A37 -0.04767 0.01430 0.000001000.00000 64 A38 0.09050 0.11293 0.000001000.00000 65 A39 0.05956 0.02004 0.000001000.00000 66 A40 0.04854 0.00476 0.000001000.00000 67 A41 0.11153 0.10957 0.000001000.00000 68 A42 0.10238 0.14182 0.000001000.00000 69 A43 -0.03894 -0.02527 0.000001000.00000 70 A44 0.04235 -0.00904 0.000001000.00000 71 A45 0.08929 0.00196 0.000001000.00000 72 A46 -0.01480 0.00372 0.000001000.00000 73 D1 -0.00352 -0.02690 0.000001000.00000 74 D2 0.02903 0.01909 0.000001000.00000 75 D3 -0.11401 -0.07546 0.000001000.00000 76 D4 -0.09984 0.04248 0.000001000.00000 77 D5 0.00974 -0.06251 0.000001000.00000 78 D6 0.02390 0.05543 0.000001000.00000 79 D7 0.01742 -0.04588 0.000001000.00000 80 D8 0.04996 0.00011 0.000001000.00000 81 D9 -0.04040 0.07225 0.000001000.00000 82 D10 -0.00785 0.11825 0.000001000.00000 83 D11 0.03271 -0.02660 0.000001000.00000 84 D12 0.03075 -0.01560 0.000001000.00000 85 D13 0.03613 0.06599 0.000001000.00000 86 D14 0.00100 -0.00620 0.000001000.00000 87 D15 -0.00095 0.00481 0.000001000.00000 88 D16 0.00443 0.08640 0.000001000.00000 89 D17 0.07538 -0.01458 0.000001000.00000 90 D18 0.07343 -0.00358 0.000001000.00000 91 D19 0.07881 0.07801 0.000001000.00000 92 D20 -0.01839 -0.04250 0.000001000.00000 93 D21 0.02355 -0.10389 0.000001000.00000 94 D22 -0.01593 -0.09495 0.000001000.00000 95 D23 -0.03842 -0.04893 0.000001000.00000 96 D24 -0.00637 -0.07200 0.000001000.00000 97 D25 -0.00145 0.09865 0.000001000.00000 98 D26 0.04048 0.03726 0.000001000.00000 99 D27 0.00100 0.04619 0.000001000.00000 100 D28 -0.07782 -0.01019 0.000001000.00000 101 D29 -0.04577 -0.03326 0.000001000.00000 102 D30 0.03800 0.00830 0.000001000.00000 103 D31 0.03915 -0.00374 0.000001000.00000 104 D32 -0.03821 0.01536 0.000001000.00000 105 D33 0.00487 0.00771 0.000001000.00000 106 D34 0.00602 -0.00432 0.000001000.00000 107 D35 -0.07135 0.01478 0.000001000.00000 108 D36 0.03854 -0.00562 0.000001000.00000 109 D37 0.03970 -0.01765 0.000001000.00000 110 D38 -0.03767 0.00144 0.000001000.00000 111 D39 0.01826 0.06534 0.000001000.00000 112 D40 -0.04238 -0.00257 0.000001000.00000 113 D41 0.11423 0.05683 0.000001000.00000 114 D42 0.07719 -0.06379 0.000001000.00000 115 D43 -0.03974 0.15966 0.000001000.00000 116 D44 -0.07678 0.03904 0.000001000.00000 117 D45 -0.09335 -0.06652 0.000001000.00000 118 D46 -0.15399 -0.13443 0.000001000.00000 119 D47 0.05768 0.06349 0.000001000.00000 120 D48 -0.00296 -0.00442 0.000001000.00000 121 D49 0.04648 0.03562 0.000001000.00000 122 D50 0.11716 0.07437 0.000001000.00000 123 D51 -0.01437 0.02984 0.000001000.00000 124 D52 -0.05966 -0.13012 0.000001000.00000 125 D53 -0.02145 -0.03660 0.000001000.00000 126 D54 -0.01789 -0.00423 0.000001000.00000 127 D55 0.05279 0.03451 0.000001000.00000 128 D56 -0.07874 -0.01002 0.000001000.00000 129 D57 -0.00961 -0.05839 0.000001000.00000 130 D58 0.02859 0.03513 0.000001000.00000 RFO step: Lambda0=1.386481120D-02 Lambda=-9.49990230D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.02736574 RMS(Int)= 0.00047875 Iteration 2 RMS(Cart)= 0.00034914 RMS(Int)= 0.00025888 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00025888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55978 -0.00363 0.00000 0.00970 0.00974 2.56953 R2 4.37385 0.01031 0.00000 -0.13663 -0.13644 4.23741 R3 5.13005 0.00009 0.00000 -0.00412 -0.00410 5.12595 R4 7.65140 0.00349 0.00000 0.03556 0.03543 7.68683 R5 6.60175 0.00508 0.00000 -0.03929 -0.03958 6.56218 R6 4.05282 -0.01733 0.00000 -0.01879 -0.01874 4.03408 R7 2.68823 0.01282 0.00000 -0.02331 -0.02316 2.66507 R8 4.04775 -0.00156 0.00000 -0.01284 -0.01306 4.03469 R9 6.09075 -0.00095 0.00000 -0.07396 -0.07374 6.01701 R10 3.88044 -0.01166 0.00000 0.08616 0.08603 3.96647 R11 6.40338 -0.00578 0.00000 -0.00803 -0.00821 6.39517 R12 4.98613 0.00743 0.00000 0.10629 0.10620 5.09233 R13 6.55834 -0.00124 0.00000 -0.02132 -0.02069 6.53765 R14 7.92134 0.00096 0.00000 -0.10232 -0.10327 7.81807 R15 2.68920 0.00834 0.00000 -0.02531 -0.02491 2.66429 R16 4.85411 -0.01277 0.00000 -0.07388 -0.07402 4.78009 R17 2.01710 0.00224 0.00000 0.00646 0.00658 2.02368 R18 2.02536 -0.00015 0.00000 0.00102 0.00119 2.02655 R19 6.22382 -0.00802 0.00000 0.00110 0.00105 6.22488 R20 2.55137 -0.00800 0.00000 0.01619 0.01666 2.56803 R21 6.58293 -0.00741 0.00000 -0.04213 -0.04181 6.54113 R22 2.02657 0.00368 0.00000 -0.00049 -0.00052 2.02605 R23 4.88415 0.00441 0.00000 -0.08380 -0.08381 4.80034 R24 4.74039 -0.00220 0.00000 -0.04660 -0.04635 4.69404 R25 2.02216 0.00249 0.00000 0.00071 0.00052 2.02268 R26 2.02827 -0.00019 0.00000 -0.00375 -0.00295 2.02532 A1 1.79743 -0.00117 0.00000 0.00508 0.00481 1.80224 A2 0.88110 0.00352 0.00000 0.00756 0.00773 0.88884 A3 0.86399 0.00020 0.00000 0.01028 0.01044 0.87443 A4 1.21022 0.00111 0.00000 0.00474 0.00463 1.21484 A5 0.46375 -0.00547 0.00000 -0.00120 -0.00112 0.46263 A6 0.89098 -0.00048 0.00000 0.00243 0.00229 0.89327 A7 1.79236 0.00125 0.00000 -0.00396 -0.00417 1.78819 A8 0.86617 -0.00167 0.00000 -0.01657 -0.01657 0.84960 A9 1.53276 -0.00109 0.00000 -0.00153 -0.00162 1.53114 A10 2.09487 -0.00256 0.00000 0.01039 0.01065 2.10552 A11 2.56653 -0.00457 0.00000 0.00172 0.00154 2.56807 A12 1.50349 0.00138 0.00000 -0.00397 -0.00375 1.49974 A13 0.47166 -0.00200 0.00000 -0.00868 -0.00873 0.46293 A14 1.47647 -0.00159 0.00000 0.01600 0.01566 1.49213 A15 1.81819 0.00118 0.00000 -0.01201 -0.01225 1.80594 A16 0.37635 0.00110 0.00000 -0.00838 -0.00836 0.36799 A17 0.90071 0.00233 0.00000 -0.01444 -0.01457 0.88614 A18 1.23665 0.00130 0.00000 -0.01410 -0.01437 1.22228 A19 0.94077 0.00104 0.00000 -0.03434 -0.03438 0.90639 A20 1.59685 0.00106 0.00000 -0.00167 -0.00193 1.59492 A21 1.58867 -0.00231 0.00000 0.00016 -0.00023 1.58844 A22 0.57328 0.00023 0.00000 -0.00963 -0.00978 0.56350 A23 0.43480 0.00059 0.00000 0.01008 0.01017 0.44498 A24 1.88484 0.00128 0.00000 -0.02856 -0.02848 1.85636 A25 1.62804 0.00293 0.00000 -0.02580 -0.02577 1.60226 A26 0.68995 -0.00183 0.00000 -0.00772 -0.00766 0.68229 A27 2.06077 0.00054 0.00000 -0.01972 -0.01962 2.04115 A28 2.06420 -0.00121 0.00000 0.01737 0.01740 2.08160 A29 2.04586 -0.00128 0.00000 0.01175 0.01093 2.05680 A30 1.28667 0.00154 0.00000 -0.02507 -0.02507 1.26160 A31 1.90261 0.00297 0.00000 0.00450 0.00452 1.90713 A32 2.21473 -0.00017 0.00000 -0.03766 -0.03745 2.17729 A33 2.12395 0.00050 0.00000 -0.00812 -0.00777 2.11617 A34 0.67938 -0.00159 0.00000 0.02558 0.02571 0.70510 A35 2.05275 -0.00060 0.00000 -0.00159 -0.00175 2.05100 A36 1.97477 0.00201 0.00000 -0.02774 -0.02777 1.94701 A37 2.05275 0.00032 0.00000 -0.00055 -0.00120 2.05155 A38 1.73686 -0.00189 0.00000 0.03434 0.03452 1.77138 A39 0.43058 -0.00341 0.00000 0.00533 0.00538 0.43595 A40 0.43962 0.00280 0.00000 0.00556 0.00587 0.44549 A41 1.95503 -0.00266 0.00000 0.03593 0.03607 1.99110 A42 1.92532 -0.00051 0.00000 0.05356 0.05386 1.97918 A43 2.12248 -0.00067 0.00000 -0.01082 -0.01140 2.11107 A44 2.11226 -0.00005 0.00000 -0.00079 -0.00042 2.11184 A45 0.74276 -0.00099 0.00000 -0.00360 -0.00376 0.73901 A46 1.98782 0.00241 0.00000 0.01084 0.01101 1.99883 D1 -1.12314 0.00022 0.00000 -0.00838 -0.00831 -1.13146 D2 0.29912 -0.00042 0.00000 0.00630 0.00610 0.30522 D3 0.35952 -0.00154 0.00000 -0.04069 -0.04031 0.31921 D4 0.35916 -0.00340 0.00000 -0.01351 -0.01334 0.34582 D5 -0.79999 0.00295 0.00000 -0.00747 -0.00734 -0.80733 D6 -0.80035 0.00109 0.00000 0.01971 0.01963 -0.78072 D7 -0.44134 0.00153 0.00000 -0.00564 -0.00561 -0.44694 D8 0.98092 0.00088 0.00000 0.00905 0.00881 0.98973 D9 -2.73705 -0.00412 0.00000 0.01078 0.01082 -2.72623 D10 -1.31479 -0.00476 0.00000 0.02546 0.02523 -1.28956 D11 -0.00280 0.00162 0.00000 -0.00118 -0.00110 -0.00389 D12 -2.15080 -0.00008 0.00000 -0.00577 -0.00578 -2.15658 D13 2.05806 0.00206 0.00000 0.04953 0.04950 2.10756 D14 -0.86340 -0.00119 0.00000 -0.00491 -0.00484 -0.86824 D15 -3.01140 -0.00289 0.00000 -0.00950 -0.00953 -3.02093 D16 1.19746 -0.00075 0.00000 0.04580 0.04575 1.24321 D17 0.47304 -0.00397 0.00000 -0.00244 -0.00239 0.47065 D18 -1.67496 -0.00567 0.00000 -0.00704 -0.00708 -1.68204 D19 2.53390 -0.00353 0.00000 0.04826 0.04820 2.58210 D20 1.16375 0.00056 0.00000 -0.00983 -0.00992 1.15383 D21 0.19462 -0.00144 0.00000 -0.02596 -0.02630 0.16833 D22 -0.22950 0.00373 0.00000 -0.01450 -0.01444 -0.24393 D23 0.46233 0.00120 0.00000 -0.00767 -0.00756 0.45477 D24 0.82478 0.00162 0.00000 -0.00830 -0.00823 0.81655 D25 -1.97827 -0.00167 0.00000 0.02270 0.02285 -1.95542 D26 -2.94740 -0.00367 0.00000 0.00657 0.00647 -2.94093 D27 2.91167 0.00150 0.00000 0.01803 0.01833 2.93000 D28 -0.97537 0.00010 0.00000 -0.01077 -0.01084 -0.98620 D29 -0.61292 0.00052 0.00000 -0.01140 -0.01150 -0.62442 D30 -0.04333 -0.00032 0.00000 0.01569 0.01582 -0.02751 D31 -2.13810 -0.00046 0.00000 0.02076 0.02047 -2.11763 D32 0.49879 -0.00412 0.00000 0.00073 0.00077 0.49956 D33 0.26460 0.00101 0.00000 0.01245 0.01253 0.27713 D34 -1.83016 0.00088 0.00000 0.01752 0.01717 -1.81299 D35 0.80672 -0.00279 0.00000 -0.00251 -0.00252 0.80420 D36 0.83797 0.00118 0.00000 0.00283 0.00275 0.84072 D37 -1.25680 0.00105 0.00000 0.00791 0.00739 -1.24940 D38 1.38009 -0.00262 0.00000 -0.01213 -0.01230 1.36779 D39 -1.13364 -0.00267 0.00000 0.00987 0.00995 -1.12369 D40 1.65327 -0.00191 0.00000 -0.02285 -0.02264 1.63063 D41 -0.71610 -0.00015 0.00000 0.02185 0.02176 -0.69435 D42 0.82543 0.00164 0.00000 0.00105 0.00109 0.82653 D43 -3.07075 -0.00438 0.00000 0.01718 0.01707 -3.05368 D44 -1.52922 -0.00259 0.00000 -0.00361 -0.00359 -1.53280 D45 0.67406 0.00108 0.00000 -0.03342 -0.03358 0.64048 D46 -2.82221 0.00183 0.00000 -0.06615 -0.06617 -2.88838 D47 -1.48281 0.00060 0.00000 0.01965 0.01967 -1.46315 D48 1.30410 0.00136 0.00000 -0.01307 -0.01292 1.29118 D49 1.08895 0.00058 0.00000 0.01213 0.01220 1.10115 D50 1.47581 -0.00333 0.00000 0.02156 0.02208 1.49788 D51 0.67699 -0.00183 0.00000 0.01012 0.00986 0.68685 D52 -0.50457 0.00312 0.00000 -0.03364 -0.03315 -0.53773 D53 3.02650 -0.00263 0.00000 -0.03361 -0.03304 2.99346 D54 0.33705 0.00157 0.00000 -0.00583 -0.00568 0.33137 D55 0.72391 -0.00234 0.00000 0.00360 0.00420 0.72811 D56 -0.07491 -0.00084 0.00000 -0.00784 -0.00802 -0.08293 D57 2.99170 0.00254 0.00000 -0.00072 -0.00044 2.99126 D58 0.23959 -0.00320 0.00000 -0.00068 -0.00033 0.23926 Item Value Threshold Converged? Maximum Force 0.017326 0.000450 NO RMS Force 0.003739 0.000300 NO Maximum Displacement 0.164530 0.001800 NO RMS Displacement 0.027317 0.001200 NO Predicted change in Energy= 1.719658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110373 1.181806 0.184039 2 6 0 1.405025 -0.006975 -0.406604 3 6 0 1.046010 -1.223912 0.209109 4 6 0 -1.052282 -1.193752 0.165356 5 6 0 -1.419649 0.033409 -0.423615 6 6 0 -1.131669 1.217848 0.177130 7 1 0 1.275294 -2.136115 -0.314760 8 1 0 1.213734 -1.295151 1.284877 9 1 0 -1.221813 -2.104125 -0.372486 10 1 0 1.187254 2.110731 -0.350244 11 1 0 1.107544 1.260294 1.251503 12 1 0 -1.109451 -1.273840 1.233234 13 1 0 1.556109 -0.058361 -1.495376 14 1 0 -1.591582 0.043082 -1.481834 15 1 0 -1.085166 1.297350 1.243516 16 1 0 -1.289687 2.147715 -0.331825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359734 0.000000 3 C 2.406709 1.410295 0.000000 4 C 3.212585 2.788178 2.098965 0.000000 5 C 2.844129 2.825013 2.839132 1.409883 0.000000 6 C 2.242343 2.876761 3.271926 2.412935 1.358942 7 H 3.359255 2.135065 1.076626 2.556593 3.461415 8 H 2.712534 2.134736 1.091092 2.529513 3.408624 9 H 4.067697 3.361470 2.501210 1.070885 2.147278 10 H 1.074370 2.129619 3.384179 4.025043 3.334155 11 H 1.070350 2.108029 2.694746 3.444838 3.270775 12 H 3.472553 3.258314 2.386910 1.072402 2.133136 13 H 2.134742 1.100404 2.126965 3.294062 3.164210 14 H 3.372297 3.184066 3.379564 2.129281 1.072138 15 H 2.440540 3.259633 3.459577 2.714608 2.118668 16 H 2.638065 3.451051 4.137145 3.386585 2.120285 6 7 8 9 10 6 C 0.000000 7 H 4.157463 0.000000 8 H 3.611535 1.808272 0.000000 9 H 3.368340 2.497979 3.055026 0.000000 10 H 2.540230 4.247906 3.778141 4.854803 0.000000 11 H 2.483980 3.743917 2.557868 4.402563 1.815266 12 H 2.706355 2.970996 2.323857 1.811170 4.386066 13 H 3.413229 2.406194 3.062135 3.628069 2.480391 14 H 2.084168 3.785490 4.161172 2.444970 3.643844 15 H 1.070356 4.448446 3.465215 3.768311 2.892327 16 H 1.071755 4.993057 4.553479 4.252577 2.477286 11 12 13 14 15 11 H 0.000000 12 H 3.367082 0.000000 13 H 3.079838 4.003487 0.000000 14 H 4.029642 3.055868 3.149354 0.000000 15 H 2.193038 2.571325 4.039284 3.042561 0.000000 16 H 3.006853 3.766820 3.784069 2.417259 1.801847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896956 -1.355417 0.170378 2 6 0 -1.383508 -0.236222 -0.429244 3 6 0 -1.249259 1.025311 0.186747 4 6 0 0.823152 1.357868 0.173636 5 6 0 1.405658 0.211734 -0.405011 6 6 0 1.317492 -1.003778 0.196221 7 1 0 -1.624687 1.883466 -0.344051 8 1 0 -1.442898 1.068059 1.259668 9 1 0 0.841031 2.283068 -0.365326 10 1 0 -0.804285 -2.284429 -0.361242 11 1 0 -0.896649 -1.430708 1.238076 12 1 0 0.849595 1.448155 1.241903 13 1 0 -1.524828 -0.213257 -1.520294 14 1 0 1.592551 0.230378 -1.460570 15 1 0 1.269404 -1.088587 1.262128 16 1 0 1.641292 -1.893120 -0.306654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5420982 3.6590741 2.3470335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7002848893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999413 -0.001502 -0.000635 0.034228 Ang= -3.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724478. 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) = -231.602555056 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016957777 0.001735477 -0.009523248 2 6 -0.006979535 0.002673007 -0.014065856 3 6 -0.012404820 -0.001900200 0.006787724 4 6 0.029674620 -0.001481234 0.002869505 5 6 0.008691495 0.002894007 0.003769560 6 6 -0.016412104 -0.002633921 -0.000722765 7 1 -0.000885179 0.000255704 0.000854998 8 1 -0.008045838 0.000114103 -0.008672432 9 1 -0.005284444 -0.001750481 0.000516568 10 1 0.006334536 -0.001343192 0.000913373 11 1 -0.003104081 -0.000402651 0.002120957 12 1 -0.004640070 -0.001733427 0.001580973 13 1 -0.002762753 0.005959475 0.015952942 14 1 -0.001516581 -0.000853058 -0.002700660 15 1 0.001232207 -0.002018754 0.002084401 16 1 -0.000855231 0.000485144 -0.001766042 ------------------------------------------------------------------- Cartesian Forces: Max 0.029674620 RMS 0.007476877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012299790 RMS 0.002661548 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03197 0.00224 0.01165 0.01494 0.01882 Eigenvalues --- 0.01955 0.02142 0.02414 0.02746 0.02888 Eigenvalues --- 0.02999 0.03379 0.03736 0.03916 0.04922 Eigenvalues --- 0.05265 0.05748 0.05852 0.06540 0.07171 Eigenvalues --- 0.08566 0.08805 0.10474 0.11811 0.12923 Eigenvalues --- 0.14291 0.15089 0.15273 0.21475 0.24438 Eigenvalues --- 0.28008 0.30589 0.31394 0.35175 0.37027 Eigenvalues --- 0.37767 0.40633 0.47209 0.63550 0.81345 Eigenvalues --- 1.09827 1.612261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R23 D52 R19 1 0.50753 -0.46598 0.20616 0.16848 -0.16041 R14 D43 D21 A42 R16 1 0.15071 -0.14173 0.13848 -0.12712 -0.12682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02306 -0.08161 0.01647 -0.03197 2 R2 -0.35215 0.50753 -0.00112 0.00224 3 R3 0.21735 -0.00548 -0.00138 0.01165 4 R4 0.09991 -0.03684 -0.00173 0.01494 5 R5 0.01613 0.05202 -0.00086 0.01882 6 R6 -0.12558 0.00812 0.00124 0.01955 7 R7 0.00479 0.12140 -0.00155 0.02142 8 R8 0.18051 0.01225 0.00393 0.02414 9 R9 -0.18635 0.03976 0.00272 0.02746 10 R10 0.12477 -0.46598 0.00089 0.02888 11 R11 0.16278 0.05091 -0.00438 0.02999 12 R12 0.10829 -0.04067 0.00077 0.03379 13 R13 -0.10119 -0.04939 0.00039 0.03736 14 R14 -0.17972 0.15071 0.00101 0.03916 15 R15 -0.13279 0.10916 0.00207 0.04922 16 R16 -0.21977 -0.12682 -0.00365 0.05265 17 R17 -0.12631 -0.00353 0.00093 0.05748 18 R18 0.10289 0.00389 -0.00572 0.05852 19 R19 0.20627 -0.16041 0.00476 0.06540 20 R20 0.00417 -0.07761 -0.00451 0.07171 21 R21 -0.12192 -0.03673 0.00142 0.08566 22 R22 0.18606 0.00190 -0.00214 0.08805 23 R23 -0.18995 0.20616 -0.00497 0.10474 24 R24 -0.20078 0.10887 0.00198 0.11811 25 R25 0.17222 -0.00399 0.00192 0.12923 26 R26 0.17732 0.00028 -0.00090 0.14291 27 A1 -0.03107 -0.06101 0.00262 0.15089 28 A2 0.07729 0.01229 0.00032 0.15273 29 A3 0.03964 -0.05801 -0.00067 0.21475 30 A4 0.00688 -0.02871 -0.00115 0.24438 31 A5 0.04634 -0.02158 0.00070 0.28008 32 A6 -0.00464 -0.00547 0.00261 0.30589 33 A7 -0.01763 -0.02901 0.00062 0.31394 34 A8 -0.04160 -0.00794 0.00116 0.35175 35 A9 0.05740 -0.01829 -0.00226 0.37027 36 A10 0.02130 -0.02652 -0.00037 0.37767 37 A11 -0.00772 0.00793 0.00168 0.40633 38 A12 0.03127 0.06815 -0.01516 0.47209 39 A13 -0.02867 0.03133 -0.00578 0.63550 40 A14 0.01438 -0.06823 -0.00209 0.81345 41 A15 -0.00182 0.06327 0.00310 1.09827 42 A16 -0.02892 0.03545 -0.01254 1.61226 43 A17 0.01260 0.01918 0.000001000.00000 44 A18 -0.01986 0.03618 0.000001000.00000 45 A19 -0.08044 0.08610 0.000001000.00000 46 A20 0.00409 0.01537 0.000001000.00000 47 A21 -0.00964 0.00190 0.000001000.00000 48 A22 0.04226 -0.00245 0.000001000.00000 49 A23 0.05626 -0.01481 0.000001000.00000 50 A24 -0.09952 0.09709 0.000001000.00000 51 A25 -0.05769 0.08385 0.000001000.00000 52 A26 -0.00373 0.02511 0.000001000.00000 53 A27 -0.03561 0.08738 0.000001000.00000 54 A28 0.02431 -0.05389 0.000001000.00000 55 A29 0.03662 -0.06204 0.000001000.00000 56 A30 -0.11934 0.07775 0.000001000.00000 57 A31 0.09439 0.03394 0.000001000.00000 58 A32 -0.09148 0.10054 0.000001000.00000 59 A33 0.02394 0.02285 0.000001000.00000 60 A34 0.06717 -0.08775 0.000001000.00000 61 A35 0.00846 0.00402 0.000001000.00000 62 A36 -0.02901 0.11971 0.000001000.00000 63 A37 -0.04805 -0.00962 0.000001000.00000 64 A38 0.10028 -0.12495 0.000001000.00000 65 A39 0.05256 -0.01189 0.000001000.00000 66 A40 0.05566 -0.01202 0.000001000.00000 67 A41 0.11644 -0.11040 0.000001000.00000 68 A42 0.09476 -0.12712 0.000001000.00000 69 A43 -0.03821 0.04731 0.000001000.00000 70 A44 0.04327 0.02268 0.000001000.00000 71 A45 0.10042 -0.02125 0.000001000.00000 72 A46 -0.01487 -0.00020 0.000001000.00000 73 D1 -0.00563 0.01347 0.000001000.00000 74 D2 0.02698 -0.02109 0.000001000.00000 75 D3 -0.10948 0.06728 0.000001000.00000 76 D4 -0.09756 -0.04409 0.000001000.00000 77 D5 0.01018 0.05592 0.000001000.00000 78 D6 0.02210 -0.05545 0.000001000.00000 79 D7 0.02105 0.03580 0.000001000.00000 80 D8 0.05366 0.00123 0.000001000.00000 81 D9 -0.03683 -0.03927 0.000001000.00000 82 D10 -0.00422 -0.07384 0.000001000.00000 83 D11 0.03530 0.02836 0.000001000.00000 84 D12 0.03350 0.00168 0.000001000.00000 85 D13 -0.01398 0.00833 0.000001000.00000 86 D14 -0.01037 0.00366 0.000001000.00000 87 D15 -0.01217 -0.02302 0.000001000.00000 88 D16 -0.05965 -0.01637 0.000001000.00000 89 D17 0.08065 0.00220 0.000001000.00000 90 D18 0.07884 -0.02449 0.000001000.00000 91 D19 0.03137 -0.01784 0.000001000.00000 92 D20 -0.02124 0.05539 0.000001000.00000 93 D21 0.01683 0.13848 0.000001000.00000 94 D22 -0.01470 0.10051 0.000001000.00000 95 D23 -0.03515 0.05155 0.000001000.00000 96 D24 -0.00170 0.07168 0.000001000.00000 97 D25 -0.00451 -0.08238 0.000001000.00000 98 D26 0.03356 0.00072 0.000001000.00000 99 D27 0.00203 -0.03725 0.000001000.00000 100 D28 -0.07721 0.00893 0.000001000.00000 101 D29 -0.04377 0.02906 0.000001000.00000 102 D30 0.04461 -0.02028 0.000001000.00000 103 D31 0.04658 -0.00408 0.000001000.00000 104 D32 -0.04525 0.00428 0.000001000.00000 105 D33 0.01313 -0.00857 0.000001000.00000 106 D34 0.01509 0.00763 0.000001000.00000 107 D35 -0.07673 0.01598 0.000001000.00000 108 D36 0.05521 -0.01107 0.000001000.00000 109 D37 0.05717 0.00514 0.000001000.00000 110 D38 -0.03465 0.01349 0.000001000.00000 111 D39 0.01280 -0.06086 0.000001000.00000 112 D40 -0.04295 -0.01355 0.000001000.00000 113 D41 0.11089 -0.03835 0.000001000.00000 114 D42 0.07798 0.07680 0.000001000.00000 115 D43 -0.03638 -0.14173 0.000001000.00000 116 D44 -0.06928 -0.02658 0.000001000.00000 117 D45 -0.10101 0.07268 0.000001000.00000 118 D46 -0.15676 0.11999 0.000001000.00000 119 D47 0.05548 -0.07790 0.000001000.00000 120 D48 -0.00027 -0.03059 0.000001000.00000 121 D49 0.04766 -0.04645 0.000001000.00000 122 D50 0.11623 -0.08517 0.000001000.00000 123 D51 -0.03464 -0.01648 0.000001000.00000 124 D52 -0.05200 0.16848 0.000001000.00000 125 D53 -0.01894 -0.04384 0.000001000.00000 126 D54 -0.01614 0.00208 0.000001000.00000 127 D55 0.05243 -0.03664 0.000001000.00000 128 D56 -0.09843 0.03204 0.000001000.00000 129 D57 -0.00826 0.11825 0.000001000.00000 130 D58 0.02481 -0.09406 0.000001000.00000 RFO step: Lambda0=6.965609635D-03 Lambda=-4.57457596D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.02502743 RMS(Int)= 0.00067924 Iteration 2 RMS(Cart)= 0.00050473 RMS(Int)= 0.00039729 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00039729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56953 0.00067 0.00000 0.02480 0.02463 2.59416 R2 4.23741 0.00624 0.00000 -0.16891 -0.16845 4.06896 R3 5.12595 -0.00138 0.00000 0.00911 0.00916 5.13510 R4 7.68683 0.00261 0.00000 0.04867 0.04828 7.73512 R5 6.56218 0.00303 0.00000 -0.04283 -0.04317 6.51900 R6 4.03408 -0.01230 0.00000 -0.06130 -0.06136 3.97272 R7 2.66507 0.00622 0.00000 -0.02796 -0.02815 2.63692 R8 4.03469 0.00192 0.00000 0.01122 0.01111 4.04580 R9 6.01701 -0.00079 0.00000 -0.08626 -0.08583 5.93119 R10 3.96647 -0.00988 0.00000 0.07319 0.07296 4.03943 R11 6.39517 -0.00249 0.00000 -0.00493 -0.00488 6.39029 R12 5.09233 0.00273 0.00000 0.01592 0.01583 5.10816 R13 6.53765 -0.00138 0.00000 -0.00280 -0.00185 6.53580 R14 7.81807 0.00081 0.00000 -0.09287 -0.09358 7.72449 R15 2.66429 0.00245 0.00000 -0.03605 -0.03573 2.62856 R16 4.78009 -0.01011 0.00000 -0.05770 -0.05784 4.72225 R17 2.02368 -0.00013 0.00000 0.00267 0.00304 2.02672 R18 2.02655 0.00031 0.00000 0.00144 0.00157 2.02812 R19 6.22488 -0.00544 0.00000 0.01740 0.01739 6.24226 R20 2.56803 -0.00356 0.00000 0.02059 0.02105 2.58908 R21 6.54113 -0.00241 0.00000 -0.04393 -0.04377 6.49735 R22 2.02605 0.00366 0.00000 0.00232 0.00231 2.02836 R23 4.80034 0.00518 0.00000 -0.03838 -0.03887 4.76147 R24 4.69404 -0.00148 0.00000 -0.07584 -0.07569 4.61835 R25 2.02268 0.00226 0.00000 0.00098 0.00083 2.02351 R26 2.02532 0.00076 0.00000 -0.00387 -0.00327 2.02205 A1 1.80224 -0.00146 0.00000 -0.00010 -0.00073 1.80151 A2 0.88884 -0.00509 0.00000 -0.00952 -0.00949 0.87935 A3 0.87443 -0.00011 0.00000 0.00973 0.00994 0.88436 A4 1.21484 0.00000 0.00000 0.00045 0.00032 1.21517 A5 0.46263 -0.00248 0.00000 0.01130 0.01129 0.47392 A6 0.89327 -0.00070 0.00000 -0.00157 -0.00204 0.89123 A7 1.78819 0.00060 0.00000 -0.00140 -0.00180 1.78639 A8 0.84960 -0.00229 0.00000 -0.01494 -0.01481 0.83479 A9 1.53114 -0.00043 0.00000 0.00757 0.00748 1.53862 A10 2.10552 -0.00248 0.00000 0.01862 0.01879 2.12431 A11 2.56807 -0.00075 0.00000 0.00727 0.00714 2.57521 A12 1.49974 0.00113 0.00000 -0.00327 -0.00297 1.49677 A13 0.46293 0.00170 0.00000 -0.01070 -0.01073 0.45220 A14 1.49213 -0.00117 0.00000 0.01222 0.01163 1.50376 A15 1.80594 0.00133 0.00000 -0.01017 -0.01021 1.79573 A16 0.36799 0.00127 0.00000 -0.02136 -0.02114 0.34685 A17 0.88614 0.00282 0.00000 -0.00807 -0.00825 0.87788 A18 1.22228 0.00212 0.00000 -0.01035 -0.01077 1.21152 A19 0.90639 0.00199 0.00000 -0.02762 -0.02757 0.87882 A20 1.59492 0.00127 0.00000 0.00900 0.00876 1.60368 A21 1.58844 -0.00062 0.00000 -0.00165 -0.00170 1.58674 A22 0.56350 0.00096 0.00000 0.00592 0.00578 0.56928 A23 0.44498 0.00054 0.00000 0.00901 0.00880 0.45378 A24 1.85636 0.00130 0.00000 -0.03295 -0.03306 1.82330 A25 1.60226 0.00158 0.00000 -0.02211 -0.02218 1.58008 A26 0.68229 -0.00041 0.00000 -0.00616 -0.00597 0.67632 A27 2.04115 0.00082 0.00000 -0.02338 -0.02334 2.01781 A28 2.08160 -0.00292 0.00000 0.01262 0.01259 2.09419 A29 2.05680 -0.00162 0.00000 0.00552 0.00463 2.06143 A30 1.26160 0.00092 0.00000 -0.03737 -0.03739 1.22421 A31 1.90713 -0.00011 0.00000 0.00795 0.00806 1.91519 A32 2.17729 0.00000 0.00000 -0.04262 -0.04253 2.13475 A33 2.11617 0.00072 0.00000 -0.00769 -0.00729 2.10889 A34 0.70510 -0.00112 0.00000 0.02688 0.02716 0.73225 A35 2.05100 -0.00024 0.00000 -0.00020 -0.00031 2.05069 A36 1.94701 0.00239 0.00000 -0.02658 -0.02657 1.92044 A37 2.05155 -0.00033 0.00000 -0.00112 -0.00174 2.04981 A38 1.77138 -0.00115 0.00000 0.04152 0.04206 1.81344 A39 0.43595 -0.00198 0.00000 0.00072 0.00078 0.43673 A40 0.44549 0.00207 0.00000 0.00925 0.00921 0.45471 A41 1.99110 -0.00192 0.00000 0.03220 0.03240 2.02350 A42 1.97918 -0.00068 0.00000 0.03764 0.03783 2.01701 A43 2.11107 -0.00021 0.00000 -0.02485 -0.02678 2.08430 A44 2.11184 -0.00121 0.00000 -0.01169 -0.01226 2.09957 A45 0.73901 0.00036 0.00000 0.01486 0.01495 0.75396 A46 1.99883 0.00148 0.00000 0.00801 0.00694 2.00577 D1 -1.13146 0.00046 0.00000 0.00113 0.00164 -1.12982 D2 0.30522 0.00015 0.00000 0.01065 0.01064 0.31586 D3 0.31921 0.00044 0.00000 -0.02594 -0.02573 0.29348 D4 0.34582 -0.00054 0.00000 -0.00283 -0.00263 0.34320 D5 -0.80733 0.00083 0.00000 -0.00533 -0.00498 -0.81231 D6 -0.78072 -0.00015 0.00000 0.01777 0.01813 -0.76259 D7 -0.44694 0.00080 0.00000 -0.00052 -0.00022 -0.44716 D8 0.98973 0.00049 0.00000 0.00899 0.00879 0.99852 D9 -2.72623 -0.00334 0.00000 0.00196 0.00207 -2.72416 D10 -1.28956 -0.00365 0.00000 0.01148 0.01108 -1.27848 D11 -0.00389 0.00079 0.00000 -0.00734 -0.00746 -0.01136 D12 -2.15658 0.00075 0.00000 0.00959 0.00987 -2.14672 D13 2.10756 -0.00036 0.00000 -0.01770 -0.01763 2.08993 D14 -0.86824 -0.00034 0.00000 -0.00664 -0.00687 -0.87511 D15 -3.02093 -0.00039 0.00000 0.01029 0.01046 -3.01047 D16 1.24321 -0.00149 0.00000 -0.01700 -0.01704 1.22618 D17 0.47065 -0.00174 0.00000 0.00415 0.00396 0.47461 D18 -1.68204 -0.00179 0.00000 0.02108 0.02129 -1.66075 D19 2.58210 -0.00289 0.00000 -0.00621 -0.00621 2.57589 D20 1.15383 0.00168 0.00000 -0.01773 -0.01782 1.13601 D21 0.16833 -0.00090 0.00000 -0.03898 -0.04004 0.12829 D22 -0.24393 0.00257 0.00000 -0.02126 -0.02133 -0.26526 D23 0.45477 0.00078 0.00000 -0.00785 -0.00727 0.44750 D24 0.81655 0.00109 0.00000 -0.00890 -0.00841 0.80814 D25 -1.95542 0.00041 0.00000 0.01067 0.01091 -1.94452 D26 -2.94093 -0.00216 0.00000 -0.01058 -0.01130 -2.95224 D27 2.93000 0.00131 0.00000 0.00715 0.00740 2.93740 D28 -0.98620 -0.00022 0.00000 -0.00852 -0.00811 -0.99431 D29 -0.62442 0.00008 0.00000 -0.00957 -0.00925 -0.63367 D30 -0.02751 -0.00220 0.00000 0.02281 0.02283 -0.00468 D31 -2.11763 -0.00131 0.00000 0.03155 0.03117 -2.08646 D32 0.49956 -0.00425 0.00000 -0.01355 -0.01339 0.48616 D33 0.27713 -0.00062 0.00000 0.00988 0.00992 0.28705 D34 -1.81299 0.00028 0.00000 0.01862 0.01826 -1.79472 D35 0.80420 -0.00267 0.00000 -0.02647 -0.02630 0.77790 D36 0.84072 0.00032 0.00000 0.01573 0.01554 0.85626 D37 -1.24940 0.00122 0.00000 0.02447 0.02388 -1.22552 D38 1.36779 -0.00173 0.00000 -0.02063 -0.02068 1.34710 D39 -1.12369 -0.00055 0.00000 0.00716 0.00741 -1.11629 D40 1.63063 -0.00023 0.00000 -0.01893 -0.01876 1.61187 D41 -0.69435 -0.00748 0.00000 0.00613 0.00601 -0.68833 D42 0.82653 -0.00508 0.00000 -0.01136 -0.01130 0.81523 D43 -3.05368 -0.00461 0.00000 0.00677 0.00658 -3.04710 D44 -1.53280 -0.00221 0.00000 -0.01072 -0.01074 -1.54354 D45 0.64048 0.00147 0.00000 -0.03680 -0.03672 0.60376 D46 -2.88838 0.00178 0.00000 -0.06289 -0.06288 -2.95127 D47 -1.46315 0.00098 0.00000 0.02768 0.02777 -1.43537 D48 1.29118 0.00129 0.00000 0.00159 0.00161 1.29278 D49 1.10115 0.00002 0.00000 0.01899 0.01932 1.12047 D50 1.49788 -0.00214 0.00000 0.03033 0.03124 1.52912 D51 0.68685 -0.00207 0.00000 0.00057 0.00022 0.68707 D52 -0.53773 0.00054 0.00000 -0.06874 -0.06777 -0.60550 D53 2.99346 0.00004 0.00000 0.01634 0.01648 3.00994 D54 0.33137 0.00027 0.00000 -0.00061 -0.00039 0.33098 D55 0.72811 -0.00189 0.00000 0.01073 0.01152 0.73963 D56 -0.08293 -0.00181 0.00000 -0.01902 -0.01949 -0.10242 D57 2.99126 0.00020 0.00000 -0.04283 -0.04193 2.94933 D58 0.23926 -0.00029 0.00000 0.04225 0.04233 0.28158 Item Value Threshold Converged? Maximum Force 0.012300 0.000450 NO RMS Force 0.002662 0.000300 NO Maximum Displacement 0.110618 0.001800 NO RMS Displacement 0.024987 0.001200 NO Predicted change in Energy= 1.166937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072459 1.201873 0.183588 2 6 0 1.388320 0.002370 -0.404558 3 6 0 1.061880 -1.215848 0.192536 4 6 0 -1.075521 -1.200118 0.170304 5 6 0 -1.407956 0.013712 -0.422071 6 6 0 -1.080736 1.200969 0.178325 7 1 0 1.275146 -2.134098 -0.324884 8 1 0 1.167609 -1.287882 1.268123 9 1 0 -1.259827 -2.119200 -0.350810 10 1 0 1.203373 2.116851 -0.362693 11 1 0 1.112209 1.269233 1.254941 12 1 0 -1.097089 -1.262753 1.241491 13 1 0 1.526765 -0.005279 -1.476515 14 1 0 -1.558516 0.021726 -1.484791 15 1 0 -1.096921 1.272197 1.246625 16 1 0 -1.231151 2.126253 -0.337594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372769 0.000000 3 C 2.417761 1.395400 0.000000 4 C 3.222353 2.801242 2.137574 0.000000 5 C 2.816204 2.796354 2.826597 1.390973 0.000000 6 C 2.153201 2.805821 3.229862 2.401107 1.370083 7 H 3.380581 2.140946 1.075355 2.577433 3.438251 8 H 2.717380 2.123988 1.083169 2.498908 3.344315 9 H 4.093247 3.393616 2.549822 1.072493 2.139237 10 H 1.073660 2.122967 3.381595 4.059523 3.353469 11 H 1.074205 2.105972 2.703121 3.472793 3.277184 12 H 3.449708 3.238406 2.400761 1.073233 2.119774 13 H 2.102273 1.080887 2.113605 3.303263 3.118461 14 H 3.331406 3.138649 3.348357 2.113180 1.073362 15 H 2.416858 3.242729 3.458597 2.696529 2.113072 16 H 2.536281 3.372979 4.087624 3.368520 2.121609 6 7 8 9 10 6 C 0.000000 7 H 4.114131 0.000000 8 H 3.526627 1.807019 0.000000 9 H 3.366836 2.535150 3.033889 0.000000 10 H 2.519661 4.251722 3.775321 4.900166 0.000000 11 H 2.443926 3.755669 2.557748 4.436944 1.828526 12 H 2.683378 2.973260 2.264994 1.815326 4.391726 13 H 3.315508 2.433400 3.050754 3.674367 2.418391 14 H 2.094002 3.744677 4.089666 2.441043 3.643718 15 H 1.070794 4.438376 3.417976 3.752321 2.931671 16 H 1.070022 4.942901 4.470871 4.245571 2.434671 11 12 13 14 15 11 H 0.000000 12 H 3.360377 0.000000 13 H 3.042547 3.981634 0.000000 14 H 4.024324 3.048839 3.085410 0.000000 15 H 2.209148 2.534956 3.991386 3.039306 0.000000 16 H 2.960066 3.741236 3.666970 2.419145 1.804765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011742 -1.258013 0.174893 2 6 0 -1.386211 -0.079183 -0.420612 3 6 0 -1.133122 1.156699 0.175778 4 6 0 1.002071 1.257560 0.176195 5 6 0 1.406549 0.062024 -0.408526 6 6 0 1.138131 -1.139634 0.192389 7 1 0 -1.390577 2.060492 -0.346969 8 1 0 -1.254167 1.225867 1.249938 9 1 0 1.141569 2.183867 -0.346046 10 1 0 -1.086691 -2.180296 -0.369645 11 1 0 -1.059265 -1.324442 1.245988 12 1 0 1.008686 1.324277 1.247332 13 1 0 -1.513347 -0.082100 -1.493992 14 1 0 1.568726 0.059263 -1.469561 15 1 0 1.146702 -1.206881 1.261035 16 1 0 1.344312 -2.056772 -0.318780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419552 3.7399972 2.3770032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7044274389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998313 0.000162 -0.001159 0.058042 Ang= 6.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.601487956 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004636940 -0.001632646 -0.000999324 2 6 -0.005280033 -0.005324428 -0.005777270 3 6 0.000297588 0.004140797 0.003637592 4 6 0.010637457 0.001137270 0.001131505 5 6 0.006077428 -0.004969111 0.000086616 6 6 -0.003913399 0.002777604 0.001209480 7 1 -0.000439871 0.001222689 -0.000740667 8 1 -0.005453383 -0.000134661 -0.004527043 9 1 -0.002301833 -0.000596476 0.000600968 10 1 0.004156901 0.000251425 0.002678834 11 1 -0.001699375 0.002964458 -0.000270084 12 1 -0.002443394 -0.001832076 0.000780168 13 1 0.000048473 0.000470028 0.002801831 14 1 -0.001893424 -0.000552119 -0.001991006 15 1 0.000437912 -0.000054051 0.002387007 16 1 -0.002867988 0.002131298 -0.001008607 ------------------------------------------------------------------- Cartesian Forces: Max 0.010637457 RMS 0.003186581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006092297 RMS 0.001223880 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04875 0.00433 0.01139 0.01354 0.01925 Eigenvalues --- 0.01998 0.02226 0.02542 0.02716 0.02968 Eigenvalues --- 0.03268 0.03333 0.03757 0.04068 0.04991 Eigenvalues --- 0.05139 0.05786 0.06151 0.06871 0.07365 Eigenvalues --- 0.08314 0.08890 0.10563 0.11649 0.13013 Eigenvalues --- 0.14213 0.15042 0.15246 0.21430 0.24404 Eigenvalues --- 0.27792 0.30499 0.31268 0.34852 0.36999 Eigenvalues --- 0.37798 0.40174 0.47008 0.63153 0.80882 Eigenvalues --- 1.09010 1.624721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R23 D21 R19 1 0.51703 -0.46236 0.18195 0.17228 -0.15957 R7 D52 R24 A42 R14 1 0.14562 0.13843 0.12838 -0.12744 0.12300 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00244 -0.09219 0.00303 -0.04875 2 R2 -0.34955 0.51703 -0.00056 0.00433 3 R3 0.21818 -0.01277 -0.00183 0.01139 4 R4 0.09393 -0.04145 0.00083 0.01354 5 R5 0.00976 0.05954 -0.00026 0.01925 6 R6 -0.12955 -0.04260 0.00043 0.01998 7 R7 -0.01456 0.14562 0.00101 0.02226 8 R8 0.17851 0.04821 0.00418 0.02542 9 R9 -0.18778 0.04120 0.00042 0.02716 10 R10 0.12863 -0.46236 0.00176 0.02968 11 R11 0.15523 0.05363 -0.00503 0.03268 12 R12 0.15058 -0.07941 -0.00266 0.03333 13 R13 -0.09698 -0.05331 0.00038 0.03757 14 R14 -0.18807 0.12300 0.00288 0.04068 15 R15 -0.13241 0.12135 -0.00207 0.04991 16 R16 -0.22228 -0.03858 0.00097 0.05139 17 R17 -0.11827 -0.00326 -0.00113 0.05786 18 R18 0.08233 0.00219 0.00109 0.06151 19 R19 0.20264 -0.15957 -0.00068 0.06871 20 R20 0.02407 -0.10463 -0.00061 0.07365 21 R21 -0.11921 -0.00166 0.00133 0.08314 22 R22 0.19064 0.00077 -0.00232 0.08890 23 R23 -0.18766 0.18195 -0.00107 0.10563 24 R24 -0.20825 0.12838 0.00119 0.11649 25 R25 0.16952 -0.00885 0.00239 0.13013 26 R26 0.18613 -0.00515 -0.00091 0.14213 27 A1 -0.02389 -0.05875 0.00143 0.15042 28 A2 0.08004 0.00547 0.00058 0.15246 29 A3 0.04085 -0.05962 -0.00151 0.21430 30 A4 0.00598 -0.02683 0.00106 0.24404 31 A5 0.04241 -0.01146 0.00152 0.27792 32 A6 -0.00507 -0.00929 0.00227 0.30499 33 A7 -0.00859 -0.03191 -0.00163 0.31268 34 A8 -0.04012 0.00641 0.00256 0.34852 35 A9 0.05311 -0.01409 -0.00061 0.36999 36 A10 0.01671 -0.02647 0.00241 0.37798 37 A11 -0.00713 0.00433 -0.00088 0.40174 38 A12 0.03000 0.06241 -0.00361 0.47008 39 A13 -0.02325 0.02487 -0.00125 0.63153 40 A14 0.01181 -0.06639 0.00428 0.80882 41 A15 0.00635 0.06232 -0.00023 1.09010 42 A16 -0.02564 0.03269 -0.00559 1.62472 43 A17 0.00567 0.02061 0.000001000.00000 44 A18 -0.01499 0.04269 0.000001000.00000 45 A19 -0.07574 0.08038 0.000001000.00000 46 A20 0.00995 0.00731 0.000001000.00000 47 A21 0.00050 0.00467 0.000001000.00000 48 A22 0.03349 0.00753 0.000001000.00000 49 A23 0.05745 -0.01181 0.000001000.00000 50 A24 -0.10832 0.10453 0.000001000.00000 51 A25 -0.05909 0.08070 0.000001000.00000 52 A26 -0.00945 0.03258 0.000001000.00000 53 A27 -0.03719 0.08175 0.000001000.00000 54 A28 0.02811 -0.05348 0.000001000.00000 55 A29 0.02623 -0.06317 0.000001000.00000 56 A30 -0.11511 0.07511 0.000001000.00000 57 A31 0.09313 0.02577 0.000001000.00000 58 A32 -0.09129 0.09467 0.000001000.00000 59 A33 0.03309 0.01324 0.000001000.00000 60 A34 0.06957 -0.09907 0.000001000.00000 61 A35 0.00736 0.00303 0.000001000.00000 62 A36 -0.02953 0.11214 0.000001000.00000 63 A37 -0.05676 -0.00607 0.000001000.00000 64 A38 0.09421 -0.11739 0.000001000.00000 65 A39 0.05948 -0.01071 0.000001000.00000 66 A40 0.05339 -0.01067 0.000001000.00000 67 A41 0.11358 -0.11008 0.000001000.00000 68 A42 0.10636 -0.12744 0.000001000.00000 69 A43 -0.03501 0.05211 0.000001000.00000 70 A44 0.04007 0.03374 0.000001000.00000 71 A45 0.09119 -0.00896 0.000001000.00000 72 A46 -0.01609 0.00756 0.000001000.00000 73 D1 -0.00004 0.02053 0.000001000.00000 74 D2 0.03038 -0.01467 0.000001000.00000 75 D3 -0.10856 0.09150 0.000001000.00000 76 D4 -0.09841 -0.02134 0.000001000.00000 77 D5 0.00845 0.05461 0.000001000.00000 78 D6 0.01860 -0.05822 0.000001000.00000 79 D7 0.01903 0.03729 0.000001000.00000 80 D8 0.04945 0.00209 0.000001000.00000 81 D9 -0.03561 -0.02137 0.000001000.00000 82 D10 -0.00519 -0.05658 0.000001000.00000 83 D11 0.03281 0.01831 0.000001000.00000 84 D12 0.02577 0.01303 0.000001000.00000 85 D13 0.03523 -0.02324 0.000001000.00000 86 D14 -0.00203 -0.00294 0.000001000.00000 87 D15 -0.00907 -0.00822 0.000001000.00000 88 D16 0.00039 -0.04449 0.000001000.00000 89 D17 0.07505 0.00229 0.000001000.00000 90 D18 0.06801 -0.00298 0.000001000.00000 91 D19 0.07747 -0.03926 0.000001000.00000 92 D20 -0.01621 0.05139 0.000001000.00000 93 D21 0.02169 0.17228 0.000001000.00000 94 D22 -0.01341 0.09229 0.000001000.00000 95 D23 -0.03860 0.04980 0.000001000.00000 96 D24 -0.00513 0.06276 0.000001000.00000 97 D25 -0.00012 -0.09081 0.000001000.00000 98 D26 0.03778 0.03008 0.000001000.00000 99 D27 0.00267 -0.04991 0.000001000.00000 100 D28 -0.07914 0.01388 0.000001000.00000 101 D29 -0.04566 0.02685 0.000001000.00000 102 D30 0.02934 -0.02398 0.000001000.00000 103 D31 0.03656 0.00146 0.000001000.00000 104 D32 -0.03820 -0.00966 0.000001000.00000 105 D33 0.00095 -0.01967 0.000001000.00000 106 D34 0.00817 0.00577 0.000001000.00000 107 D35 -0.06658 -0.00535 0.000001000.00000 108 D36 0.03427 -0.01213 0.000001000.00000 109 D37 0.04149 0.01331 0.000001000.00000 110 D38 -0.03327 0.00219 0.000001000.00000 111 D39 0.02218 -0.05230 0.000001000.00000 112 D40 -0.03487 -0.02665 0.000001000.00000 113 D41 0.11465 -0.03898 0.000001000.00000 114 D42 0.07482 0.06298 0.000001000.00000 115 D43 -0.03154 -0.12191 0.000001000.00000 116 D44 -0.07137 -0.01996 0.000001000.00000 117 D45 -0.10155 0.08222 0.000001000.00000 118 D46 -0.15861 0.10787 0.000001000.00000 119 D47 0.05408 -0.06560 0.000001000.00000 120 D48 -0.00297 -0.03995 0.000001000.00000 121 D49 0.04950 -0.05011 0.000001000.00000 122 D50 0.12667 -0.08468 0.000001000.00000 123 D51 -0.02393 -0.02307 0.000001000.00000 124 D52 -0.04658 0.13843 0.000001000.00000 125 D53 -0.01592 -0.08572 0.000001000.00000 126 D54 -0.01497 0.01285 0.000001000.00000 127 D55 0.06220 -0.02171 0.000001000.00000 128 D56 -0.08839 0.03989 0.000001000.00000 129 D57 -0.00416 0.11072 0.000001000.00000 130 D58 0.02650 -0.11343 0.000001000.00000 RFO step: Lambda0=1.870415829D-04 Lambda=-2.68055297D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02356435 RMS(Int)= 0.00053599 Iteration 2 RMS(Cart)= 0.00035043 RMS(Int)= 0.00031084 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00031084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59416 0.00124 0.00000 0.02237 0.02220 2.61636 R2 4.06896 0.00124 0.00000 -0.03973 -0.03880 4.03016 R3 5.13510 -0.00055 0.00000 -0.01357 -0.01347 5.12164 R4 7.73512 0.00113 0.00000 0.01441 0.01420 7.74932 R5 6.51900 0.00111 0.00000 -0.00855 -0.00836 6.51064 R6 3.97272 -0.00179 0.00000 0.01410 0.01419 3.98691 R7 2.63692 -0.00194 0.00000 -0.03549 -0.03557 2.60135 R8 4.04580 -0.00018 0.00000 -0.03850 -0.03848 4.00732 R9 5.93119 0.00052 0.00000 -0.03114 -0.03075 5.90044 R10 4.03943 -0.00258 0.00000 0.01786 0.01805 4.05748 R11 6.39029 -0.00126 0.00000 -0.00961 -0.00921 6.38107 R12 5.10816 0.00091 0.00000 0.03635 0.03636 5.14452 R13 6.53580 0.00012 0.00000 0.04849 0.04828 6.58408 R14 7.72449 0.00176 0.00000 0.03785 0.03730 7.76179 R15 2.62856 -0.00110 0.00000 -0.02355 -0.02349 2.60507 R16 4.72225 -0.00609 0.00000 -0.17406 -0.17429 4.54796 R17 2.02672 -0.00036 0.00000 0.00415 0.00435 2.03107 R18 2.02812 0.00079 0.00000 -0.00283 -0.00279 2.02532 R19 6.24226 -0.00166 0.00000 0.02069 0.02049 6.26275 R20 2.58908 0.00294 0.00000 0.02508 0.02527 2.61435 R21 6.49735 -0.00117 0.00000 -0.05579 -0.05581 6.44154 R22 2.02836 0.00195 0.00000 -0.00416 -0.00418 2.02418 R23 4.76147 0.00279 0.00000 0.09822 0.09739 4.85886 R24 4.61835 -0.00134 0.00000 -0.02402 -0.02389 4.59446 R25 2.02351 0.00206 0.00000 -0.00085 -0.00071 2.02280 R26 2.02205 0.00130 0.00000 -0.00119 -0.00072 2.02132 A1 1.80151 -0.00004 0.00000 0.00161 0.00170 1.80321 A2 0.87935 -0.00245 0.00000 0.00868 0.00871 0.88805 A3 0.88436 -0.00006 0.00000 0.00272 0.00275 0.88711 A4 1.21517 -0.00014 0.00000 -0.00148 -0.00147 1.21369 A5 0.47392 -0.00069 0.00000 -0.00752 -0.00736 0.46656 A6 0.89123 0.00021 0.00000 0.00671 0.00675 0.89798 A7 1.78639 0.00058 0.00000 0.01299 0.01297 1.79936 A8 0.83479 -0.00141 0.00000 -0.02749 -0.02754 0.80725 A9 1.53862 -0.00014 0.00000 0.00325 0.00313 1.54175 A10 2.12431 -0.00119 0.00000 0.00639 0.00667 2.13098 A11 2.57521 0.00078 0.00000 0.00726 0.00730 2.58251 A12 1.49677 0.00068 0.00000 0.00325 0.00318 1.49995 A13 0.45220 0.00198 0.00000 0.00137 0.00119 0.45338 A14 1.50376 -0.00027 0.00000 0.00278 0.00263 1.50639 A15 1.79573 0.00103 0.00000 -0.00250 -0.00254 1.79319 A16 0.34685 0.00097 0.00000 -0.01089 -0.00992 0.33693 A17 0.87788 0.00113 0.00000 0.00071 0.00039 0.87827 A18 1.21152 0.00114 0.00000 -0.00499 -0.00500 1.20651 A19 0.87882 0.00124 0.00000 0.00155 0.00169 0.88051 A20 1.60368 0.00125 0.00000 0.02345 0.02306 1.62674 A21 1.58674 0.00046 0.00000 -0.00788 -0.00800 1.57873 A22 0.56928 -0.00023 0.00000 -0.00479 -0.00429 0.56499 A23 0.45378 0.00037 0.00000 -0.00324 -0.00329 0.45049 A24 1.82330 -0.00009 0.00000 -0.01793 -0.01789 1.80541 A25 1.58008 0.00077 0.00000 0.00720 0.00729 1.58738 A26 0.67632 -0.00050 0.00000 -0.01433 -0.01440 0.66192 A27 2.01781 0.00070 0.00000 -0.00425 -0.00444 2.01337 A28 2.09419 -0.00098 0.00000 -0.00378 -0.00376 2.09043 A29 2.06143 -0.00015 0.00000 0.01039 0.01030 2.07173 A30 1.22421 0.00042 0.00000 -0.00805 -0.00789 1.21632 A31 1.91519 -0.00026 0.00000 0.01992 0.02004 1.93522 A32 2.13475 0.00043 0.00000 -0.00502 -0.00503 2.12973 A33 2.10889 0.00028 0.00000 0.01039 0.01035 2.11924 A34 0.73225 0.00013 0.00000 0.01874 0.01873 0.75098 A35 2.05069 0.00020 0.00000 -0.00066 -0.00095 2.04975 A36 1.92044 0.00114 0.00000 0.01159 0.01157 1.93201 A37 2.04981 -0.00017 0.00000 0.00229 0.00206 2.05187 A38 1.81344 -0.00119 0.00000 -0.00935 -0.00945 1.80398 A39 0.43673 -0.00029 0.00000 -0.01357 -0.01316 0.42357 A40 0.45471 0.00031 0.00000 0.00354 0.00346 0.45816 A41 2.02350 -0.00067 0.00000 -0.00517 -0.00564 2.01786 A42 2.01701 -0.00047 0.00000 -0.00537 -0.00550 2.01152 A43 2.08430 0.00041 0.00000 -0.01067 -0.01137 2.07293 A44 2.09957 -0.00133 0.00000 -0.01407 -0.01474 2.08484 A45 0.75396 -0.00061 0.00000 -0.01486 -0.01444 0.73952 A46 2.00577 0.00049 0.00000 -0.00420 -0.00529 2.00048 D1 -1.12982 -0.00032 0.00000 -0.01048 -0.01038 -1.14020 D2 0.31586 -0.00004 0.00000 -0.00610 -0.00623 0.30962 D3 0.29348 -0.00081 0.00000 -0.04872 -0.04844 0.24503 D4 0.34320 -0.00057 0.00000 -0.03871 -0.03811 0.30508 D5 -0.81231 -0.00011 0.00000 -0.00471 -0.00471 -0.81702 D6 -0.76259 0.00013 0.00000 0.00529 0.00562 -0.75697 D7 -0.44716 -0.00012 0.00000 -0.00405 -0.00397 -0.45113 D8 0.99852 0.00016 0.00000 0.00032 0.00018 0.99869 D9 -2.72416 -0.00155 0.00000 -0.03449 -0.03453 -2.75868 D10 -1.27848 -0.00127 0.00000 -0.03012 -0.03038 -1.30886 D11 -0.01136 0.00054 0.00000 0.01085 0.01085 -0.00051 D12 -2.14672 -0.00085 0.00000 -0.01242 -0.01211 -2.15883 D13 2.08993 0.00175 0.00000 0.01525 0.01522 2.10514 D14 -0.87511 0.00051 0.00000 0.00859 0.00866 -0.86645 D15 -3.01047 -0.00088 0.00000 -0.01468 -0.01430 -3.02477 D16 1.22618 0.00172 0.00000 0.01299 0.01303 1.23920 D17 0.47461 -0.00011 0.00000 0.00431 0.00434 0.47895 D18 -1.66075 -0.00151 0.00000 -0.01896 -0.01862 -1.67937 D19 2.57589 0.00110 0.00000 0.00871 0.00871 2.58460 D20 1.13601 0.00124 0.00000 -0.00524 -0.00545 1.13056 D21 0.12829 -0.00166 0.00000 -0.07546 -0.07678 0.05151 D22 -0.26526 0.00109 0.00000 0.00296 0.00299 -0.26228 D23 0.44750 -0.00007 0.00000 0.00457 0.00469 0.45220 D24 0.80814 0.00045 0.00000 0.00749 0.00764 0.81577 D25 -1.94452 0.00121 0.00000 0.00619 0.00622 -1.93830 D26 -2.95224 -0.00169 0.00000 -0.06404 -0.06511 -3.01735 D27 2.93740 0.00106 0.00000 0.01438 0.01465 2.95205 D28 -0.99431 -0.00087 0.00000 -0.00009 0.00021 -0.99409 D29 -0.63367 -0.00036 0.00000 0.00283 0.00316 -0.63052 D30 -0.00468 -0.00111 0.00000 0.01470 0.01474 0.01006 D31 -2.08646 -0.00117 0.00000 0.00446 0.00466 -2.08180 D32 0.48616 -0.00088 0.00000 0.00300 0.00306 0.48922 D33 0.28705 0.00026 0.00000 0.01920 0.01919 0.30625 D34 -1.79472 0.00020 0.00000 0.00896 0.00911 -1.78561 D35 0.77790 0.00049 0.00000 0.00750 0.00751 0.78541 D36 0.85626 0.00002 0.00000 0.01360 0.01328 0.86954 D37 -1.22552 -0.00003 0.00000 0.00337 0.00320 -1.22232 D38 1.34710 0.00025 0.00000 0.00191 0.00160 1.34871 D39 -1.11629 -0.00010 0.00000 -0.02225 -0.02228 -1.13857 D40 1.61187 0.00068 0.00000 0.01023 0.01010 1.62197 D41 -0.68833 -0.00330 0.00000 -0.00173 -0.00171 -0.69005 D42 0.81523 -0.00166 0.00000 0.01790 0.01791 0.83314 D43 -3.04710 -0.00252 0.00000 -0.02548 -0.02553 -3.07263 D44 -1.54354 -0.00088 0.00000 -0.00585 -0.00591 -1.54945 D45 0.60376 0.00070 0.00000 -0.02056 -0.02066 0.58310 D46 -2.95127 0.00148 0.00000 0.01192 0.01171 -2.93955 D47 -1.43537 0.00002 0.00000 -0.01008 -0.01015 -1.44552 D48 1.29278 0.00079 0.00000 0.02240 0.02223 1.31501 D49 1.12047 -0.00009 0.00000 0.01277 0.01272 1.13319 D50 1.52912 -0.00088 0.00000 -0.00729 -0.00680 1.52232 D51 0.68707 0.00005 0.00000 0.01180 0.01186 0.69893 D52 -0.60550 0.00084 0.00000 -0.00696 -0.00687 -0.61237 D53 3.00994 0.00173 0.00000 0.06296 0.06292 3.07287 D54 0.33098 -0.00077 0.00000 -0.01385 -0.01407 0.31691 D55 0.73963 -0.00156 0.00000 -0.03391 -0.03359 0.70604 D56 -0.10242 -0.00063 0.00000 -0.01481 -0.01493 -0.11734 D57 2.94933 -0.00003 0.00000 -0.03876 -0.03860 2.91073 D58 0.28158 0.00086 0.00000 0.03117 0.03119 0.31278 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.163355 0.001800 NO RMS Displacement 0.023589 0.001200 NO Predicted change in Energy=-1.366198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063893 1.206317 0.181299 2 6 0 1.383081 -0.001745 -0.415018 3 6 0 1.078329 -1.209648 0.170691 4 6 0 -1.068768 -1.203280 0.179704 5 6 0 -1.388169 -0.001162 -0.414667 6 6 0 -1.068775 1.205649 0.181605 7 1 0 1.282085 -2.119029 -0.353613 8 1 0 1.081165 -1.280590 1.258548 9 1 0 -1.272009 -2.124206 -0.335824 10 1 0 1.274835 2.121239 -0.347779 11 1 0 1.111888 1.287857 1.253558 12 1 0 -1.082238 -1.268201 1.249407 13 1 0 1.542064 -0.008937 -1.475710 14 1 0 -1.554662 -0.002495 -1.472800 15 1 0 -1.108323 1.279450 1.248746 16 1 0 -1.274351 2.118786 -0.336129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384518 0.000000 3 C 2.416032 1.376576 0.000000 4 C 3.217826 2.794450 2.147125 0.000000 5 C 2.797462 2.771251 2.808326 1.378543 0.000000 6 C 2.132668 2.797384 3.231692 2.408930 1.383455 7 H 3.375154 2.120581 1.069292 2.578669 3.408716 8 H 2.710253 2.127774 1.090171 2.406677 3.245643 9 H 4.100761 3.400091 2.572365 1.074794 2.127681 10 H 1.077730 2.126804 3.376719 4.101602 3.405973 11 H 1.076425 2.126208 2.722362 3.480544 3.270295 12 H 3.445283 3.232959 2.415596 1.071756 2.113794 13 H 2.109780 1.072565 2.089831 3.314106 3.116431 14 H 3.324770 3.122377 3.330303 2.099702 1.071152 15 H 2.421428 3.258323 3.484144 2.703398 2.117834 16 H 2.562755 3.400708 4.107364 3.368155 2.124453 6 7 8 9 10 6 C 0.000000 7 H 4.106883 0.000000 8 H 3.458820 1.828227 0.000000 9 H 3.375941 2.554161 2.964986 0.000000 10 H 2.571198 4.240278 3.766993 4.950794 0.000000 11 H 2.431282 3.770787 2.568635 4.455477 1.812555 12 H 2.694498 2.980538 2.163458 1.811551 4.426635 13 H 3.322408 2.403992 3.050524 3.700367 2.425137 14 H 2.105410 3.712065 4.005169 2.423688 3.712407 15 H 1.070420 4.453231 3.368644 3.757995 2.989472 16 H 1.069639 4.949217 4.432517 4.242993 2.549213 11 12 13 14 15 11 H 0.000000 12 H 3.368625 0.000000 13 H 3.052151 3.987352 0.000000 14 H 4.025981 3.039014 3.096734 0.000000 15 H 2.220233 2.547784 4.013372 3.041284 0.000000 16 H 2.985244 3.744664 3.709184 2.422896 1.801077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035733 -1.231423 0.178829 2 6 0 -1.383243 -0.029171 -0.413384 3 6 0 -1.105681 1.183594 0.175786 4 6 0 1.041004 1.226535 0.182587 5 6 0 1.387289 0.033922 -0.415864 6 6 0 1.096356 -1.181753 0.176959 7 1 0 -1.330849 2.089675 -0.345466 8 1 0 -1.108959 1.251079 1.263861 9 1 0 1.222470 2.153482 -0.330269 10 1 0 -1.226177 -2.149305 -0.352890 11 1 0 -1.080671 -1.317368 1.250876 12 1 0 1.054147 1.288431 1.252473 13 1 0 -1.543508 -0.022344 -1.473886 14 1 0 1.552551 0.042361 -1.474157 15 1 0 1.138755 -1.257933 1.243823 16 1 0 1.322290 -2.088314 -0.343835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368262 3.7685980 2.3857352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0004271045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.002887 -0.003964 0.014828 Ang= -1.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602435600 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002045461 0.003026219 -0.001355515 2 6 0.000278853 -0.001977633 0.002280240 3 6 0.000460259 0.004153957 0.014148890 4 6 -0.004556728 0.000207497 -0.002737497 5 6 0.001032486 -0.002848580 0.003488279 6 6 0.004392354 -0.001046168 -0.001103065 7 1 0.000279860 -0.003273064 -0.000422171 8 1 0.001880071 -0.000665091 -0.011736418 9 1 0.000205417 0.000457551 0.000655320 10 1 -0.000905971 -0.001808474 0.001770068 11 1 -0.000320807 -0.000485186 -0.001480003 12 1 -0.000206186 -0.000831716 0.001496314 13 1 0.001348808 0.001744447 -0.002858272 14 1 -0.001163192 0.000267451 -0.003713747 15 1 0.000057195 0.000132836 0.003076624 16 1 -0.000736959 0.002945954 -0.001509046 ------------------------------------------------------------------- Cartesian Forces: Max 0.014148890 RMS 0.003318542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014825020 RMS 0.002698411 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06237 -0.01420 0.01226 0.01526 0.01969 Eigenvalues --- 0.02020 0.02223 0.02719 0.02806 0.03110 Eigenvalues --- 0.03249 0.03593 0.03779 0.04257 0.04959 Eigenvalues --- 0.05161 0.05767 0.06138 0.07094 0.07441 Eigenvalues --- 0.08327 0.08819 0.10641 0.11774 0.13017 Eigenvalues --- 0.14297 0.15044 0.15264 0.21328 0.24212 Eigenvalues --- 0.27844 0.30539 0.31361 0.34793 0.37029 Eigenvalues --- 0.37809 0.40635 0.46741 0.63340 0.80812 Eigenvalues --- 1.08599 1.699461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R23 D21 D46 1 0.50641 -0.39513 0.19374 0.18399 0.17552 R9 R5 D52 R12 R7 1 0.17404 0.16057 0.14920 -0.14058 0.13931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02634 -0.10260 -0.00315 -0.06237 2 R2 -0.34937 0.50641 -0.00061 -0.01420 3 R3 0.21796 -0.02340 0.00009 0.01226 4 R4 0.09641 -0.01886 -0.00029 0.01526 5 R5 0.01626 0.16057 -0.00022 0.01969 6 R6 -0.12652 -0.04048 0.00026 0.02020 7 R7 0.00355 0.13931 0.00038 0.02223 8 R8 0.17999 0.02775 0.00006 0.02719 9 R9 -0.18638 0.17404 -0.00044 0.02806 10 R10 0.12266 -0.39513 -0.00058 0.03110 11 R11 0.16426 0.04330 -0.00065 0.03249 12 R12 0.10745 -0.14058 0.00029 0.03593 13 R13 -0.09498 -0.13691 0.00047 0.03779 14 R14 -0.18345 0.07768 -0.00074 0.04257 15 R15 -0.12893 0.12189 -0.00013 0.04959 16 R16 -0.22335 0.02883 0.00055 0.05161 17 R17 -0.12031 0.01142 0.00025 0.05767 18 R18 0.10822 -0.00404 0.00042 0.06138 19 R19 0.20862 -0.04508 0.00142 0.07094 20 R20 0.00473 -0.11039 -0.00117 0.07441 21 R21 -0.12208 0.02608 -0.00106 0.08327 22 R22 0.18737 -0.01929 -0.00007 0.08819 23 R23 -0.19558 0.19374 0.00083 0.10641 24 R24 -0.19944 0.03697 0.00149 0.11774 25 R25 0.16510 -0.02917 0.00048 0.13017 26 R26 0.18061 -0.02900 -0.00028 0.14297 27 A1 -0.03374 -0.04055 -0.00047 0.15044 28 A2 0.08038 0.03349 0.00091 0.15264 29 A3 0.03914 -0.04464 0.00049 0.21328 30 A4 0.00813 -0.01808 -0.00010 0.24212 31 A5 0.04600 -0.01978 0.00390 0.27844 32 A6 -0.00863 -0.01679 0.00305 0.30539 33 A7 -0.01882 0.00360 -0.00307 0.31361 34 A8 -0.04090 0.02241 0.00273 0.34793 35 A9 0.05822 -0.00529 0.00070 0.37029 36 A10 0.01458 -0.03878 -0.00079 0.37809 37 A11 -0.01417 -0.00969 -0.00594 0.40635 38 A12 0.03094 0.03709 0.00046 0.46741 39 A13 -0.02817 0.02280 -0.00269 0.63340 40 A14 0.01057 -0.08482 0.00356 0.80812 41 A15 0.00166 0.08113 -0.00043 1.08599 42 A16 -0.02313 0.03752 -0.02875 1.69946 43 A17 0.01745 0.02972 0.000001000.00000 44 A18 -0.01650 0.05461 0.000001000.00000 45 A19 -0.07513 0.09683 0.000001000.00000 46 A20 0.00431 0.01510 0.000001000.00000 47 A21 -0.00692 -0.00341 0.000001000.00000 48 A22 0.04190 0.00838 0.000001000.00000 49 A23 0.05507 -0.01242 0.000001000.00000 50 A24 -0.10430 0.09565 0.000001000.00000 51 A25 -0.05864 0.09070 0.000001000.00000 52 A26 -0.00157 0.00736 0.000001000.00000 53 A27 -0.03914 0.06481 0.000001000.00000 54 A28 0.02927 -0.05143 0.000001000.00000 55 A29 0.02118 -0.04318 0.000001000.00000 56 A30 -0.12146 0.09496 0.000001000.00000 57 A31 0.09248 0.04345 0.000001000.00000 58 A32 -0.09068 0.10117 0.000001000.00000 59 A33 0.03150 0.01408 0.000001000.00000 60 A34 0.06855 -0.09574 0.000001000.00000 61 A35 0.00825 -0.00144 0.000001000.00000 62 A36 -0.02935 0.08256 0.000001000.00000 63 A37 -0.05397 0.00218 0.000001000.00000 64 A38 0.10299 -0.09529 0.000001000.00000 65 A39 0.05188 -0.01082 0.000001000.00000 66 A40 0.05848 -0.00371 0.000001000.00000 67 A41 0.11903 -0.08695 0.000001000.00000 68 A42 0.09588 -0.10867 0.000001000.00000 69 A43 -0.03493 0.05342 0.000001000.00000 70 A44 0.03906 0.03670 0.000001000.00000 71 A45 0.10178 -0.00339 0.000001000.00000 72 A46 -0.01697 0.02369 0.000001000.00000 73 D1 -0.00264 0.05033 0.000001000.00000 74 D2 0.02759 -0.02109 0.000001000.00000 75 D3 -0.10334 0.09927 0.000001000.00000 76 D4 -0.09624 -0.00229 0.000001000.00000 77 D5 0.01010 0.06323 0.000001000.00000 78 D6 0.01720 -0.03833 0.000001000.00000 79 D7 0.02191 0.04821 0.000001000.00000 80 D8 0.05215 -0.02321 0.000001000.00000 81 D9 -0.03395 -0.03502 0.000001000.00000 82 D10 -0.00372 -0.10644 0.000001000.00000 83 D11 0.03598 0.00912 0.000001000.00000 84 D12 0.03348 -0.00706 0.000001000.00000 85 D13 -0.01214 -0.04175 0.000001000.00000 86 D14 -0.01071 0.00436 0.000001000.00000 87 D15 -0.01321 -0.01183 0.000001000.00000 88 D16 -0.05884 -0.04652 0.000001000.00000 89 D17 0.08041 -0.01298 0.000001000.00000 90 D18 0.07792 -0.02916 0.000001000.00000 91 D19 0.03229 -0.06385 0.000001000.00000 92 D20 -0.01658 0.03146 0.000001000.00000 93 D21 0.01515 0.18399 0.000001000.00000 94 D22 -0.01236 0.09651 0.000001000.00000 95 D23 -0.03364 0.02098 0.000001000.00000 96 D24 -0.00078 0.03413 0.000001000.00000 97 D25 -0.00211 -0.09390 0.000001000.00000 98 D26 0.02962 0.05863 0.000001000.00000 99 D27 0.00211 -0.02886 0.000001000.00000 100 D28 -0.07511 0.02561 0.000001000.00000 101 D29 -0.04224 0.03875 0.000001000.00000 102 D30 0.03114 -0.04118 0.000001000.00000 103 D31 0.04214 -0.03708 0.000001000.00000 104 D32 -0.04855 -0.00632 0.000001000.00000 105 D33 0.00588 -0.03317 0.000001000.00000 106 D34 0.01688 -0.02907 0.000001000.00000 107 D35 -0.07381 0.00170 0.000001000.00000 108 D36 0.04700 -0.02618 0.000001000.00000 109 D37 0.05800 -0.02208 0.000001000.00000 110 D38 -0.03269 0.00868 0.000001000.00000 111 D39 0.01780 -0.01819 0.000001000.00000 112 D40 -0.03582 0.02558 0.000001000.00000 113 D41 0.11326 0.02397 0.000001000.00000 114 D42 0.07679 0.07780 0.000001000.00000 115 D43 -0.03253 -0.07106 0.000001000.00000 116 D44 -0.06900 -0.01723 0.000001000.00000 117 D45 -0.10638 0.13175 0.000001000.00000 118 D46 -0.16000 0.17552 0.000001000.00000 119 D47 0.05281 -0.03131 0.000001000.00000 120 D48 -0.00081 0.01246 0.000001000.00000 121 D49 0.05020 -0.05770 0.000001000.00000 122 D50 0.12010 -0.08906 0.000001000.00000 123 D51 -0.03899 -0.04442 0.000001000.00000 124 D52 -0.04485 0.14920 0.000001000.00000 125 D53 -0.01387 -0.08543 0.000001000.00000 126 D54 -0.01428 0.01550 0.000001000.00000 127 D55 0.05562 -0.01586 0.000001000.00000 128 D56 -0.10347 0.02878 0.000001000.00000 129 D57 -0.00419 0.10613 0.000001000.00000 130 D58 0.02680 -0.12850 0.000001000.00000 RFO step: Lambda0=1.589721529D-04 Lambda=-1.42324275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.02614257 RMS(Int)= 0.00051646 Iteration 2 RMS(Cart)= 0.00038824 RMS(Int)= 0.00023929 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00023929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61636 0.00107 0.00000 -0.00273 -0.00263 2.61373 R2 4.03016 -0.00191 0.00000 0.05053 0.05056 4.08072 R3 5.12164 -0.00389 0.00000 0.03184 0.03202 5.15366 R4 7.74932 0.00102 0.00000 -0.01272 -0.01307 7.73625 R5 6.51064 0.00032 0.00000 -0.08951 -0.08983 6.42081 R6 3.98691 0.00122 0.00000 -0.00897 -0.00872 3.97818 R7 2.60135 0.00238 0.00000 0.02885 0.02881 2.63016 R8 4.00732 0.00376 0.00000 0.03810 0.03807 4.04539 R9 5.90044 0.00137 0.00000 -0.13652 -0.13667 5.76377 R10 4.05748 -0.00182 0.00000 -0.10113 -0.10105 3.95643 R11 6.38107 -0.00092 0.00000 0.02263 0.02240 6.40348 R12 5.14452 -0.00148 0.00000 0.06124 0.06125 5.20577 R13 6.58408 -0.00144 0.00000 0.04135 0.04112 6.62519 R14 7.76179 0.00047 0.00000 0.03918 0.03915 7.80094 R15 2.60507 -0.00280 0.00000 0.01316 0.01330 2.61837 R16 4.54796 -0.00290 0.00000 -0.02070 -0.02088 4.52708 R17 2.03107 -0.00169 0.00000 -0.01381 -0.01349 2.01758 R18 2.02532 0.00154 0.00000 0.00561 0.00583 2.03115 R19 6.26275 0.00211 0.00000 -0.11793 -0.11760 6.14516 R20 2.61435 0.00246 0.00000 -0.00814 -0.00766 2.60669 R21 6.44154 0.00245 0.00000 -0.02370 -0.02360 6.41794 R22 2.02418 0.00264 0.00000 0.01230 0.01227 2.03645 R23 4.85886 -0.00178 0.00000 -0.05390 -0.05367 4.80519 R24 4.59446 -0.00045 0.00000 0.09339 0.09351 4.68797 R25 2.02280 0.00323 0.00000 0.01106 0.01119 2.03399 R26 2.02132 0.00301 0.00000 0.01370 0.01372 2.03504 A1 1.80321 -0.00034 0.00000 -0.02534 -0.02556 1.77766 A2 0.88805 -0.01395 0.00000 -0.02052 -0.02001 0.86804 A3 0.88711 0.00014 0.00000 -0.01754 -0.01732 0.86980 A4 1.21369 -0.00051 0.00000 -0.00862 -0.00850 1.20519 A5 0.46656 0.00191 0.00000 0.00627 0.00619 0.47275 A6 0.89798 -0.00059 0.00000 0.00644 0.00640 0.90439 A7 1.79936 -0.00028 0.00000 -0.04079 -0.04115 1.75821 A8 0.80725 -0.00252 0.00000 -0.00757 -0.00744 0.79980 A9 1.54175 0.00071 0.00000 -0.00866 -0.00876 1.53300 A10 2.13098 -0.00130 0.00000 0.00684 0.00668 2.13766 A11 2.58251 0.00234 0.00000 0.00919 0.00881 2.59132 A12 1.49995 0.00019 0.00000 0.03208 0.03211 1.53205 A13 0.45338 0.00373 0.00000 0.00067 0.00082 0.45420 A14 1.50639 0.00024 0.00000 0.01046 0.01055 1.51694 A15 1.79319 -0.00033 0.00000 -0.01161 -0.01177 1.78143 A16 0.33693 0.00115 0.00000 -0.00121 -0.00146 0.33548 A17 0.87827 0.00034 0.00000 -0.00909 -0.00917 0.86910 A18 1.20651 0.00088 0.00000 -0.01230 -0.01239 1.19412 A19 0.88051 0.00023 0.00000 -0.01179 -0.01174 0.86878 A20 1.62674 0.00016 0.00000 -0.01591 -0.01597 1.61077 A21 1.57873 0.00172 0.00000 0.00697 0.00672 1.58545 A22 0.56499 -0.00083 0.00000 -0.00267 -0.00223 0.56276 A23 0.45049 0.00065 0.00000 -0.00016 -0.00022 0.45028 A24 1.80541 0.00130 0.00000 0.01519 0.01519 1.82060 A25 1.58738 -0.00183 0.00000 -0.00237 -0.00185 1.58552 A26 0.66192 0.00228 0.00000 0.02609 0.02659 0.68851 A27 2.01337 -0.00001 0.00000 0.02363 0.02309 2.03646 A28 2.09043 -0.00332 0.00000 -0.00220 -0.00203 2.08840 A29 2.07173 -0.00149 0.00000 -0.02217 -0.02217 2.04956 A30 1.21632 -0.00017 0.00000 -0.01532 -0.01592 1.20040 A31 1.93522 -0.00528 0.00000 -0.01374 -0.01360 1.92163 A32 2.12973 0.00014 0.00000 0.00038 -0.00019 2.12954 A33 2.11924 0.00018 0.00000 0.00002 0.00027 2.11951 A34 0.75098 -0.00007 0.00000 -0.01177 -0.01142 0.73957 A35 2.04975 0.00003 0.00000 0.00511 0.00483 2.05458 A36 1.93201 -0.00005 0.00000 0.03674 0.03680 1.96880 A37 2.05187 -0.00079 0.00000 -0.01123 -0.01135 2.04052 A38 1.80398 0.00096 0.00000 -0.02592 -0.02586 1.77812 A39 0.42357 -0.00077 0.00000 0.00684 0.00684 0.43041 A40 0.45816 -0.00019 0.00000 -0.00918 -0.00935 0.44882 A41 2.01786 0.00066 0.00000 -0.02377 -0.02372 1.99414 A42 2.01152 0.00082 0.00000 -0.02408 -0.02423 1.98729 A43 2.07293 0.00100 0.00000 0.00933 0.00924 2.08216 A44 2.08484 -0.00075 0.00000 0.01202 0.01186 2.09670 A45 0.73952 -0.00087 0.00000 -0.00204 -0.00218 0.73734 A46 2.00048 -0.00052 0.00000 -0.00521 -0.00559 1.99489 D1 -1.14020 0.00036 0.00000 -0.03100 -0.03102 -1.17123 D2 0.30962 0.00096 0.00000 0.00097 0.00130 0.31092 D3 0.24503 0.00106 0.00000 0.00789 0.00834 0.25338 D4 0.30508 0.00291 0.00000 -0.01869 -0.01873 0.28635 D5 -0.81702 -0.00210 0.00000 0.00010 0.00041 -0.81661 D6 -0.75697 -0.00024 0.00000 -0.02648 -0.02667 -0.78364 D7 -0.45113 -0.00055 0.00000 -0.00728 -0.00750 -0.45864 D8 0.99869 0.00005 0.00000 0.02470 0.02482 1.02351 D9 -2.75868 0.00004 0.00000 0.00890 0.00890 -2.74979 D10 -1.30886 0.00065 0.00000 0.04088 0.04122 -1.26764 D11 -0.00051 -0.00077 0.00000 0.01607 0.01572 0.01521 D12 -2.15883 -0.00108 0.00000 0.02365 0.02330 -2.13553 D13 2.10514 -0.00071 0.00000 0.02317 0.02306 2.12820 D14 -0.86645 0.00020 0.00000 -0.00797 -0.00787 -0.87432 D15 -3.02477 -0.00011 0.00000 -0.00039 -0.00030 -3.02507 D16 1.23920 0.00027 0.00000 -0.00088 -0.00053 1.23867 D17 0.47895 0.00116 0.00000 0.01860 0.01813 0.49709 D18 -1.67937 0.00085 0.00000 0.02619 0.02571 -1.65366 D19 2.58460 0.00123 0.00000 0.02570 0.02547 2.61008 D20 1.13056 0.00237 0.00000 0.02311 0.02316 1.15372 D21 0.05151 -0.00135 0.00000 0.04215 0.04245 0.09396 D22 -0.26228 -0.00039 0.00000 0.00687 0.00699 -0.25529 D23 0.45220 -0.00068 0.00000 0.03039 0.03064 0.48283 D24 0.81577 -0.00048 0.00000 0.03340 0.03379 0.84957 D25 -1.93830 0.00379 0.00000 -0.01027 -0.01027 -1.94857 D26 -3.01735 0.00007 0.00000 0.00877 0.00902 -3.00833 D27 2.95205 0.00104 0.00000 -0.02651 -0.02644 2.92561 D28 -0.99409 -0.00125 0.00000 -0.01347 -0.01348 -1.00758 D29 -0.63052 -0.00105 0.00000 -0.01046 -0.01033 -0.64085 D30 0.01006 -0.00345 0.00000 0.01862 0.01870 0.02876 D31 -2.08180 -0.00158 0.00000 0.03998 0.03997 -2.04183 D32 0.48922 -0.00143 0.00000 -0.00484 -0.00491 0.48432 D33 0.30625 -0.00184 0.00000 0.01418 0.01401 0.32026 D34 -1.78561 0.00003 0.00000 0.03554 0.03528 -1.75033 D35 0.78541 0.00018 0.00000 -0.00929 -0.00960 0.77581 D36 0.86954 -0.00253 0.00000 0.01332 0.01313 0.88267 D37 -1.22232 -0.00066 0.00000 0.03468 0.03440 -1.18792 D38 1.34871 -0.00051 0.00000 -0.01015 -0.01048 1.33823 D39 -1.13857 0.00330 0.00000 -0.03686 -0.03694 -1.17551 D40 1.62197 0.00141 0.00000 -0.05712 -0.05730 1.56467 D41 -0.69005 -0.01450 0.00000 -0.05533 -0.05568 -0.74572 D42 0.83314 -0.01483 0.00000 -0.00406 -0.00415 0.82899 D43 -3.07263 -0.00106 0.00000 -0.06015 -0.06036 -3.13299 D44 -1.54945 -0.00139 0.00000 -0.00889 -0.00883 -1.55828 D45 0.58310 0.00142 0.00000 -0.03791 -0.03770 0.54540 D46 -2.93955 -0.00047 0.00000 -0.05817 -0.05806 -2.99761 D47 -1.44552 0.00112 0.00000 -0.03495 -0.03455 -1.48008 D48 1.31501 -0.00077 0.00000 -0.05522 -0.05491 1.26010 D49 1.13319 -0.00073 0.00000 0.00102 0.00076 1.13395 D50 1.52232 -0.00138 0.00000 0.00464 0.00447 1.52679 D51 0.69893 -0.00071 0.00000 0.01688 0.01649 0.71542 D52 -0.61237 -0.00173 0.00000 0.02060 0.02055 -0.59182 D53 3.07287 -0.00106 0.00000 -0.01006 -0.01011 3.06275 D54 0.31691 -0.00061 0.00000 -0.00293 -0.00291 0.31400 D55 0.70604 -0.00127 0.00000 0.00068 0.00080 0.70684 D56 -0.11734 -0.00060 0.00000 0.01292 0.01282 -0.10452 D57 2.91073 -0.00001 0.00000 0.03748 0.03740 2.94812 D58 0.31278 0.00066 0.00000 0.00681 0.00673 0.31951 Item Value Threshold Converged? Maximum Force 0.014825 0.000450 NO RMS Force 0.002698 0.000300 NO Maximum Displacement 0.124784 0.001800 NO RMS Displacement 0.026118 0.001200 NO Predicted change in Energy=-1.399072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072457 1.202435 0.202278 2 6 0 1.360255 -0.004925 -0.408050 3 6 0 1.053387 -1.229989 0.176939 4 6 0 -1.040040 -1.199934 0.183187 5 6 0 -1.367193 0.000463 -0.426607 6 6 0 -1.086730 1.211303 0.171684 7 1 0 1.266286 -2.143001 -0.357963 8 1 0 1.112915 -1.324859 1.226365 9 1 0 -1.263190 -2.120630 -0.309165 10 1 0 1.235308 2.114534 -0.336380 11 1 0 1.133288 1.294935 1.275641 12 1 0 -1.053084 -1.229263 1.257548 13 1 0 1.483617 0.002704 -1.477993 14 1 0 -1.488629 0.001986 -1.497385 15 1 0 -1.134948 1.292752 1.243857 16 1 0 -1.283654 2.131493 -0.351937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383128 0.000000 3 C 2.432631 1.391821 0.000000 4 C 3.199122 2.745728 2.093651 0.000000 5 C 2.791438 2.727517 2.781634 1.385579 0.000000 6 C 2.159423 2.793392 3.246542 2.411716 1.379401 7 H 3.397555 2.140726 1.079368 2.549775 3.396227 8 H 2.727197 2.115352 1.055385 2.395629 3.261859 9 H 4.093847 3.371713 2.529044 1.067655 2.126885 10 H 1.071726 2.124347 3.388573 4.053746 3.354169 11 H 1.079058 2.139150 2.754773 3.484420 3.290245 12 H 3.397746 3.177645 2.367474 1.074840 2.108854 13 H 2.105164 1.077058 2.107945 3.251876 3.038509 14 H 3.299863 3.050056 3.283743 2.114277 1.077643 15 H 2.442474 3.261717 3.505901 2.710629 2.124711 16 H 2.592598 3.399660 4.128079 3.382915 2.133974 6 7 8 9 10 6 C 0.000000 7 H 4.131412 0.000000 8 H 3.518935 1.789685 0.000000 9 H 3.371072 2.530045 2.938873 0.000000 10 H 2.542797 4.257702 3.779758 4.917300 0.000000 11 H 2.480765 3.808642 2.620336 4.463272 1.811288 12 H 2.671440 2.970567 2.168332 1.814736 4.354116 13 H 3.284636 2.430175 3.035357 3.663285 2.413454 14 H 2.099944 3.672712 3.993415 2.442987 3.637393 15 H 1.076342 4.487331 3.450373 3.752266 2.964892 16 H 1.076898 4.977301 4.492321 4.252387 2.519067 11 12 13 14 15 11 H 0.000000 12 H 3.339480 0.000000 13 H 3.061877 3.928840 0.000000 14 H 4.029372 3.048824 2.972310 0.000000 15 H 2.268459 2.523381 3.991187 3.050504 0.000000 16 H 3.031575 3.733402 3.668451 2.426699 1.808911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879188 -1.354668 0.188309 2 6 0 -1.342580 -0.202446 -0.420539 3 6 0 -1.229911 1.052483 0.170750 4 6 0 0.843648 1.340919 0.193835 5 6 0 1.354051 0.206840 -0.417052 6 6 0 1.256422 -1.035138 0.175154 7 1 0 -1.575099 1.924837 -0.362993 8 1 0 -1.311057 1.132661 1.219951 9 1 0 0.927941 2.286956 -0.293808 10 1 0 -0.897441 -2.278582 -0.354504 11 1 0 -0.933318 -1.459983 1.260850 12 1 0 0.844005 1.367241 1.268353 13 1 0 -1.455301 -0.224106 -1.491464 14 1 0 1.482354 0.228424 -1.486812 15 1 0 1.308399 -1.112951 1.247420 16 1 0 1.594870 -1.912434 -0.349739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5025584 3.8326636 2.4060611 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3391996685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997932 -0.000105 0.002606 -0.064230 Ang= -7.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724561. 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) = -231.601593492 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007023697 -0.008103826 -0.003567494 2 6 0.003905122 0.005526618 0.005485594 3 6 -0.004355103 0.002644729 -0.016893401 4 6 0.006814509 0.003082975 0.004025782 5 6 -0.002325620 0.008488572 0.000204020 6 6 -0.006785716 -0.003623622 -0.000190139 7 1 -0.001073933 0.003903578 0.000345865 8 1 0.001671626 -0.000418270 0.015284368 9 1 -0.000674946 -0.004327889 -0.001229395 10 1 0.002098157 0.001275716 -0.000347102 11 1 -0.002989648 -0.002003621 -0.003339794 12 1 -0.004152998 -0.002593212 -0.000215482 13 1 0.000581654 0.000586304 0.000561525 14 1 -0.002533134 -0.001132933 0.001132334 15 1 0.001369350 -0.000913257 -0.001268132 16 1 0.001426983 -0.002391862 0.000011450 ------------------------------------------------------------------- Cartesian Forces: Max 0.016893401 RMS 0.004730118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016934779 RMS 0.003295222 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07027 0.00464 0.01345 0.01545 0.01987 Eigenvalues --- 0.02055 0.02233 0.02726 0.02858 0.03124 Eigenvalues --- 0.03442 0.03616 0.03851 0.04316 0.05055 Eigenvalues --- 0.05139 0.05788 0.06109 0.07066 0.07342 Eigenvalues --- 0.08394 0.08755 0.10521 0.11614 0.12922 Eigenvalues --- 0.14213 0.15031 0.15267 0.21321 0.23919 Eigenvalues --- 0.27875 0.30605 0.31417 0.34816 0.36863 Eigenvalues --- 0.38012 0.40573 0.46662 0.63411 0.81039 Eigenvalues --- 1.08555 1.726701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D21 R19 D52 1 0.52010 -0.44733 0.20060 -0.18547 0.15130 R23 R7 D57 R24 D43 1 0.14962 0.14230 0.13439 0.13085 -0.12776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02833 -0.10328 0.00759 -0.07027 2 R2 -0.35091 0.52010 0.00261 0.00464 3 R3 0.21858 0.00617 -0.00199 0.01345 4 R4 0.09541 -0.03645 0.00021 0.01545 5 R5 0.01814 0.03166 -0.00091 0.01987 6 R6 -0.12665 -0.04158 -0.00054 0.02055 7 R7 0.00710 0.14230 -0.00031 0.02233 8 R8 0.17581 0.03366 0.00001 0.02726 9 R9 -0.19221 0.00927 0.00099 0.02858 10 R10 0.12005 -0.44733 -0.00057 0.03124 11 R11 0.16583 0.05196 0.00266 0.03442 12 R12 0.11576 -0.06314 0.00018 0.03616 13 R13 -0.09604 -0.05703 -0.00189 0.03851 14 R14 -0.18033 0.10772 0.00179 0.04316 15 R15 -0.12649 0.12582 -0.00182 0.05055 16 R16 -0.22415 -0.00744 0.00057 0.05139 17 R17 -0.12004 0.01015 -0.00153 0.05788 18 R18 0.10987 -0.00548 0.00128 0.06109 19 R19 0.21362 -0.18547 -0.00093 0.07066 20 R20 0.00469 -0.11130 0.00074 0.07342 21 R21 -0.11669 -0.00090 0.00208 0.08394 22 R22 0.18490 -0.02007 -0.00079 0.08755 23 R23 -0.19433 0.14962 -0.00210 0.10521 24 R24 -0.20058 0.13085 0.00042 0.11614 25 R25 0.16144 -0.02630 0.00210 0.12922 26 R26 0.17647 -0.02548 0.00052 0.14213 27 A1 -0.03329 -0.06212 0.00258 0.15031 28 A2 0.07653 0.02631 0.00171 0.15267 29 A3 0.03679 -0.05701 -0.00343 0.21321 30 A4 0.00462 -0.02122 0.00260 0.23919 31 A5 0.04901 -0.01834 -0.00200 0.27875 32 A6 -0.00811 -0.00975 -0.00131 0.30605 33 A7 -0.01683 -0.04183 0.00209 0.31417 34 A8 -0.03996 0.01191 -0.00236 0.34816 35 A9 0.05775 -0.01764 -0.00178 0.36863 36 A10 0.02026 -0.02201 -0.00539 0.38012 37 A11 -0.00626 0.00379 0.00271 0.40573 38 A12 0.03078 0.06696 0.00160 0.46662 39 A13 -0.02611 0.02184 0.00553 0.63411 40 A14 0.01071 -0.06278 -0.00402 0.81039 41 A15 0.00084 0.05503 -0.00052 1.08555 42 A16 -0.02624 0.02569 0.03422 1.72670 43 A17 0.01499 0.01259 0.000001000.00000 44 A18 -0.01693 0.03164 0.000001000.00000 45 A19 -0.07564 0.07395 0.000001000.00000 46 A20 0.00470 -0.00380 0.000001000.00000 47 A21 -0.00622 -0.00525 0.000001000.00000 48 A22 0.04251 0.00632 0.000001000.00000 49 A23 0.05352 -0.01399 0.000001000.00000 50 A24 -0.10259 0.10459 0.000001000.00000 51 A25 -0.06122 0.08462 0.000001000.00000 52 A26 -0.00112 0.03068 0.000001000.00000 53 A27 -0.03698 0.09088 0.000001000.00000 54 A28 0.02712 -0.04499 0.000001000.00000 55 A29 0.02016 -0.05985 0.000001000.00000 56 A30 -0.11945 0.07322 0.000001000.00000 57 A31 0.09327 0.02223 0.000001000.00000 58 A32 -0.09535 0.09083 0.000001000.00000 59 A33 0.02689 0.01064 0.000001000.00000 60 A34 0.06781 -0.09224 0.000001000.00000 61 A35 0.00952 -0.00110 0.000001000.00000 62 A36 -0.03054 0.11156 0.000001000.00000 63 A37 -0.05163 -0.00329 0.000001000.00000 64 A38 0.10283 -0.11637 0.000001000.00000 65 A39 0.05137 -0.00441 0.000001000.00000 66 A40 0.05806 -0.01306 0.000001000.00000 67 A41 0.11651 -0.10824 0.000001000.00000 68 A42 0.09802 -0.12367 0.000001000.00000 69 A43 -0.03555 0.05651 0.000001000.00000 70 A44 0.03835 0.03633 0.000001000.00000 71 A45 0.10232 -0.00780 0.000001000.00000 72 A46 -0.01575 0.01445 0.000001000.00000 73 D1 0.00259 0.00980 0.000001000.00000 74 D2 0.03317 -0.01973 0.000001000.00000 75 D3 -0.10654 0.09248 0.000001000.00000 76 D4 -0.09518 -0.02627 0.000001000.00000 77 D5 0.00617 0.06018 0.000001000.00000 78 D6 0.01753 -0.05856 0.000001000.00000 79 D7 0.02304 0.03223 0.000001000.00000 80 D8 0.05362 0.00269 0.000001000.00000 81 D9 -0.03489 -0.01577 0.000001000.00000 82 D10 -0.00431 -0.04531 0.000001000.00000 83 D11 0.02725 0.02368 0.000001000.00000 84 D12 0.03020 0.02047 0.000001000.00000 85 D13 -0.02088 -0.00681 0.000001000.00000 86 D14 -0.01197 -0.00777 0.000001000.00000 87 D15 -0.00903 -0.01098 0.000001000.00000 88 D16 -0.06011 -0.03826 0.000001000.00000 89 D17 0.07555 0.00067 0.000001000.00000 90 D18 0.07850 -0.00254 0.000001000.00000 91 D19 0.02741 -0.02982 0.000001000.00000 92 D20 -0.01798 0.04713 0.000001000.00000 93 D21 0.01681 0.20060 0.000001000.00000 94 D22 -0.01410 0.09884 0.000001000.00000 95 D23 -0.03519 0.05756 0.000001000.00000 96 D24 -0.00429 0.07284 0.000001000.00000 97 D25 -0.00194 -0.09643 0.000001000.00000 98 D26 0.03285 0.05704 0.000001000.00000 99 D27 0.00194 -0.04473 0.000001000.00000 100 D28 -0.07657 0.01591 0.000001000.00000 101 D29 -0.04568 0.03120 0.000001000.00000 102 D30 0.03043 -0.00503 0.000001000.00000 103 D31 0.04369 0.01584 0.000001000.00000 104 D32 -0.04724 -0.00251 0.000001000.00000 105 D33 0.00205 -0.00878 0.000001000.00000 106 D34 0.01531 0.01208 0.000001000.00000 107 D35 -0.07562 -0.00626 0.000001000.00000 108 D36 0.04413 -0.00259 0.000001000.00000 109 D37 0.05739 0.01828 0.000001000.00000 110 D38 -0.03354 -0.00007 0.000001000.00000 111 D39 0.01863 -0.06433 0.000001000.00000 112 D40 -0.03579 -0.04775 0.000001000.00000 113 D41 0.11716 -0.02462 0.000001000.00000 114 D42 0.07996 0.08659 0.000001000.00000 115 D43 -0.03338 -0.12776 0.000001000.00000 116 D44 -0.07059 -0.01655 0.000001000.00000 117 D45 -0.10439 0.07397 0.000001000.00000 118 D46 -0.15880 0.09056 0.000001000.00000 119 D47 0.05431 -0.06873 0.000001000.00000 120 D48 -0.00010 -0.05215 0.000001000.00000 121 D49 0.05364 -0.05100 0.000001000.00000 122 D50 0.12255 -0.07606 0.000001000.00000 123 D51 -0.03218 -0.02277 0.000001000.00000 124 D52 -0.04682 0.15130 0.000001000.00000 125 D53 -0.01395 -0.08638 0.000001000.00000 126 D54 -0.01242 0.00755 0.000001000.00000 127 D55 0.05650 -0.01751 0.000001000.00000 128 D56 -0.09823 0.03578 0.000001000.00000 129 D57 -0.00601 0.13439 0.000001000.00000 130 D58 0.02687 -0.10329 0.000001000.00000 RFO step: Lambda0=8.109517090D-04 Lambda=-2.91513215D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.02476546 RMS(Int)= 0.00044895 Iteration 2 RMS(Cart)= 0.00036896 RMS(Int)= 0.00020323 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 -0.00574 0.00000 -0.00311 -0.00294 2.61080 R2 4.08072 0.00467 0.00000 -0.02328 -0.02318 4.05753 R3 5.15366 0.00500 0.00000 -0.02480 -0.02475 5.12891 R4 7.73625 -0.00021 0.00000 0.01969 0.01940 7.75565 R5 6.42081 0.00150 0.00000 0.11396 0.11361 6.53442 R6 3.97818 -0.00196 0.00000 0.00122 0.00144 3.97963 R7 2.63016 -0.00345 0.00000 -0.01051 -0.01046 2.61970 R8 4.04539 -0.00451 0.00000 -0.01271 -0.01255 4.03283 R9 5.76377 0.00113 0.00000 0.14593 0.14587 5.90964 R10 3.95643 0.00076 0.00000 0.05944 0.05958 4.01601 R11 6.40348 -0.00088 0.00000 -0.01483 -0.01496 6.38852 R12 5.20577 -0.00301 0.00000 -0.06497 -0.06492 5.14084 R13 6.62519 0.00025 0.00000 -0.07210 -0.07244 6.55275 R14 7.80094 -0.00106 0.00000 -0.03169 -0.03169 7.76925 R15 2.61837 0.00500 0.00000 -0.00433 -0.00405 2.61432 R16 4.52708 0.00666 0.00000 0.03815 0.03817 4.56525 R17 2.01758 0.00472 0.00000 0.00730 0.00756 2.02514 R18 2.03115 -0.00133 0.00000 -0.00028 0.00001 2.03116 R19 6.14516 0.00082 0.00000 0.13203 0.13226 6.27742 R20 2.60669 -0.00607 0.00000 0.00139 0.00168 2.60837 R21 6.41794 -0.00280 0.00000 0.02204 0.02186 6.43980 R22 2.03645 -0.00078 0.00000 -0.00128 -0.00130 2.03515 R23 4.80519 0.00341 0.00000 0.03420 0.03438 4.83957 R24 4.68797 -0.00305 0.00000 -0.09337 -0.09332 4.59464 R25 2.03399 -0.00120 0.00000 -0.00329 -0.00313 2.03086 R26 2.03504 -0.00151 0.00000 -0.00434 -0.00435 2.03070 A1 1.77766 0.00034 0.00000 0.02002 0.01996 1.79762 A2 0.86804 0.01583 0.00000 0.01089 0.01114 0.87918 A3 0.86980 -0.00028 0.00000 0.01347 0.01372 0.88352 A4 1.20519 0.00066 0.00000 0.00529 0.00530 1.21049 A5 0.47275 -0.00039 0.00000 -0.00164 -0.00149 0.47127 A6 0.90439 0.00064 0.00000 -0.00687 -0.00679 0.89760 A7 1.75821 0.00020 0.00000 0.04121 0.04109 1.79930 A8 0.79980 0.00318 0.00000 0.00926 0.00935 0.80916 A9 1.53300 0.00058 0.00000 0.01335 0.01325 1.54625 A10 2.13766 0.00237 0.00000 -0.01242 -0.01258 2.12508 A11 2.59132 -0.00232 0.00000 -0.01324 -0.01334 2.57797 A12 1.53205 0.00025 0.00000 -0.02698 -0.02712 1.50493 A13 0.45420 -0.00475 0.00000 -0.00027 -0.00008 0.45412 A14 1.51694 -0.00069 0.00000 -0.01691 -0.01703 1.49991 A15 1.78143 0.00102 0.00000 0.02035 0.02031 1.80173 A16 0.33548 -0.00173 0.00000 0.00923 0.00905 0.34453 A17 0.86910 -0.00162 0.00000 0.01102 0.01107 0.88017 A18 1.19412 -0.00101 0.00000 0.01682 0.01676 1.21088 A19 0.86878 -0.00025 0.00000 0.01820 0.01830 0.88707 A20 1.61077 0.00036 0.00000 0.01583 0.01579 1.62656 A21 1.58545 -0.00225 0.00000 -0.00126 -0.00151 1.58394 A22 0.56276 0.00006 0.00000 -0.00051 -0.00027 0.56248 A23 0.45028 -0.00012 0.00000 0.00139 0.00134 0.45161 A24 1.82060 -0.00158 0.00000 -0.01112 -0.01129 1.80931 A25 1.58552 0.00331 0.00000 0.00720 0.00772 1.59325 A26 0.68851 -0.00234 0.00000 -0.02207 -0.02171 0.66680 A27 2.03646 0.00125 0.00000 -0.02132 -0.02160 2.01485 A28 2.08840 0.00476 0.00000 -0.00178 -0.00164 2.08676 A29 2.04956 0.00218 0.00000 0.01887 0.01892 2.06848 A30 1.20040 0.00000 0.00000 0.01652 0.01594 1.21634 A31 1.92163 0.00436 0.00000 0.01480 0.01479 1.93642 A32 2.12954 0.00171 0.00000 0.01018 0.00972 2.13926 A33 2.11951 -0.00027 0.00000 0.00497 0.00506 2.12457 A34 0.73957 -0.00043 0.00000 0.00162 0.00199 0.74156 A35 2.05458 -0.00060 0.00000 -0.00280 -0.00307 2.05151 A36 1.96880 -0.00003 0.00000 -0.02809 -0.02792 1.94088 A37 2.04052 0.00152 0.00000 0.00652 0.00640 2.04693 A38 1.77812 -0.00122 0.00000 0.02030 0.02030 1.79842 A39 0.43041 0.00085 0.00000 -0.00534 -0.00529 0.42512 A40 0.44882 -0.00047 0.00000 0.00910 0.00891 0.45773 A41 1.99414 -0.00036 0.00000 0.02176 0.02171 2.01586 A42 1.98729 -0.00111 0.00000 0.01798 0.01778 2.00507 A43 2.08216 -0.00056 0.00000 -0.00529 -0.00511 2.07705 A44 2.09670 0.00055 0.00000 -0.00421 -0.00426 2.09243 A45 0.73734 -0.00007 0.00000 0.00231 0.00218 0.73952 A46 1.99489 0.00080 0.00000 0.00628 0.00609 2.00098 D1 -1.17123 0.00002 0.00000 0.03433 0.03429 -1.13694 D2 0.31092 -0.00086 0.00000 -0.00193 -0.00170 0.30922 D3 0.25338 -0.00020 0.00000 0.00587 0.00592 0.25929 D4 0.28635 -0.00231 0.00000 0.02187 0.02157 0.30793 D5 -0.81661 0.00309 0.00000 0.00511 0.00520 -0.81141 D6 -0.78364 0.00098 0.00000 0.02110 0.02086 -0.76278 D7 -0.45864 0.00109 0.00000 0.01275 0.01250 -0.44614 D8 1.02351 0.00021 0.00000 -0.02351 -0.02349 1.00002 D9 -2.74979 0.00033 0.00000 -0.01710 -0.01709 -2.76688 D10 -1.26764 -0.00055 0.00000 -0.05336 -0.05308 -1.32072 D11 0.01521 0.00063 0.00000 -0.01184 -0.01221 0.00300 D12 -2.13553 -0.00040 0.00000 -0.02612 -0.02644 -2.16197 D13 2.12820 0.00112 0.00000 -0.02242 -0.02258 2.10563 D14 -0.87432 -0.00058 0.00000 0.00980 0.00997 -0.86435 D15 -3.02507 -0.00161 0.00000 -0.00448 -0.00426 -3.02932 D16 1.23867 -0.00009 0.00000 -0.00078 -0.00040 1.23827 D17 0.49709 0.00025 0.00000 -0.00964 -0.01009 0.48699 D18 -1.65366 -0.00078 0.00000 -0.02392 -0.02432 -1.67798 D19 2.61008 0.00074 0.00000 -0.02023 -0.02046 2.58962 D20 1.15372 -0.00323 0.00000 -0.01632 -0.01633 1.13739 D21 0.09396 0.00217 0.00000 -0.02039 -0.02015 0.07381 D22 -0.25529 0.00131 0.00000 -0.00038 -0.00039 -0.25568 D23 0.48283 0.00059 0.00000 -0.03209 -0.03193 0.45091 D24 0.84957 0.00146 0.00000 -0.03207 -0.03178 0.81779 D25 -1.94857 -0.00522 0.00000 0.00362 0.00361 -1.94496 D26 -3.00833 0.00019 0.00000 -0.00045 -0.00021 -3.00854 D27 2.92561 -0.00067 0.00000 0.01956 0.01954 2.94515 D28 -1.00758 0.00098 0.00000 0.00959 0.00955 -0.99803 D29 -0.64085 0.00185 0.00000 0.00961 0.00970 -0.63115 D30 0.02876 0.00462 0.00000 -0.02723 -0.02716 0.00160 D31 -2.04183 0.00160 0.00000 -0.04734 -0.04736 -2.08919 D32 0.48432 0.00264 0.00000 -0.00142 -0.00153 0.48279 D33 0.32026 0.00222 0.00000 -0.01841 -0.01848 0.30178 D34 -1.75033 -0.00080 0.00000 -0.03852 -0.03868 -1.78902 D35 0.77581 0.00024 0.00000 0.00740 0.00715 0.78296 D36 0.88267 0.00216 0.00000 -0.01955 -0.01964 0.86303 D37 -1.18792 -0.00086 0.00000 -0.03966 -0.03985 -1.22777 D38 1.33823 0.00017 0.00000 0.00626 0.00598 1.34421 D39 -1.17551 -0.00364 0.00000 0.03908 0.03888 -1.13662 D40 1.56467 -0.00146 0.00000 0.06480 0.06449 1.62916 D41 -0.74572 0.01693 0.00000 0.04450 0.04432 -0.70140 D42 0.82899 0.01692 0.00000 -0.00499 -0.00506 0.82393 D43 -3.13299 0.00114 0.00000 0.04986 0.04971 -3.08328 D44 -1.55828 0.00113 0.00000 0.00037 0.00032 -1.55795 D45 0.54540 0.00010 0.00000 0.04763 0.04783 0.59323 D46 -2.99761 0.00228 0.00000 0.07334 0.07344 -2.92418 D47 -1.48008 -0.00147 0.00000 0.03297 0.03328 -1.44680 D48 1.26010 0.00071 0.00000 0.05868 0.05888 1.31898 D49 1.13395 0.00020 0.00000 -0.00414 -0.00444 1.12950 D50 1.52679 0.00062 0.00000 -0.00877 -0.00898 1.51782 D51 0.71542 0.00099 0.00000 -0.01892 -0.01920 0.69623 D52 -0.59182 0.00226 0.00000 0.00125 0.00105 -0.59077 D53 3.06275 0.00032 0.00000 0.00644 0.00639 3.06914 D54 0.31400 0.00073 0.00000 0.00641 0.00629 0.32030 D55 0.70684 0.00114 0.00000 0.00178 0.00176 0.70861 D56 -0.10452 0.00151 0.00000 -0.00837 -0.00846 -0.11298 D57 2.94812 0.00056 0.00000 -0.02224 -0.02242 2.92570 D58 0.31951 -0.00138 0.00000 -0.01704 -0.01709 0.30242 Item Value Threshold Converged? Maximum Force 0.016935 0.000450 NO RMS Force 0.003295 0.000300 NO Maximum Displacement 0.129514 0.001800 NO RMS Displacement 0.024805 0.001200 NO Predicted change in Energy=-1.216549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072502 1.206373 0.181146 2 6 0 1.383588 -0.000904 -0.414217 3 6 0 1.063164 -1.211596 0.180207 4 6 0 -1.062012 -1.206467 0.179504 5 6 0 -1.385747 0.000153 -0.414771 6 6 0 -1.074649 1.207529 0.177391 7 1 0 1.272539 -2.130788 -0.339544 8 1 0 1.104798 -1.290567 1.244438 9 1 0 -1.271621 -2.122573 -0.335532 10 1 0 1.259795 2.122330 -0.344314 11 1 0 1.104611 1.288217 1.252534 12 1 0 -1.086657 -1.273177 1.251995 13 1 0 1.551788 0.000590 -1.477558 14 1 0 -1.557165 0.001479 -1.477996 15 1 0 -1.095240 1.282895 1.249233 16 1 0 -1.279649 2.126511 -0.340498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381575 0.000000 3 C 2.417987 1.386285 0.000000 4 C 3.221482 2.790492 2.125182 0.000000 5 C 2.802333 2.769335 2.796337 1.383438 0.000000 6 C 2.147154 2.802363 3.228377 2.414030 1.380288 7 H 3.383456 2.134083 1.076519 2.563964 3.407793 8 H 2.714101 2.119455 1.067968 2.415828 3.259102 9 H 4.104113 3.399676 2.558727 1.071656 2.127268 10 H 1.072457 2.127989 3.380659 4.092195 3.392269 11 H 1.074989 2.125493 2.720417 3.474060 3.262038 12 H 3.457868 3.239914 2.402966 1.074846 2.118711 13 H 2.105927 1.076563 2.111003 3.321866 3.123880 14 H 3.334617 3.127245 3.329762 2.109885 1.076955 15 H 2.417802 3.249583 3.467565 2.709677 2.121021 16 H 2.579027 3.409422 4.111309 3.380312 2.130298 6 7 8 9 10 6 C 0.000000 7 H 4.113499 0.000000 8 H 3.482680 1.800862 0.000000 9 H 3.375125 2.544177 2.972525 0.000000 10 H 2.560988 4.253140 3.767761 4.942402 0.000000 11 H 2.431381 3.775249 2.578797 4.449934 1.808245 12 H 2.703483 2.972255 2.191537 1.809952 4.425325 13 H 3.330725 2.432247 3.045676 3.712638 2.423074 14 H 2.104207 3.721540 4.020830 2.428653 3.703851 15 H 1.074685 4.447901 3.385691 3.760292 2.964832 16 H 1.074598 4.963694 4.458030 4.249094 2.539450 11 12 13 14 15 11 H 0.000000 12 H 3.370814 0.000000 13 H 3.051451 4.004289 0.000000 14 H 4.024492 3.049422 3.108954 0.000000 15 H 2.199859 2.556088 4.010792 3.048471 0.000000 16 H 2.987504 3.759143 3.718801 2.426248 1.809126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044755 -1.231453 0.179718 2 6 0 -1.382989 -0.031933 -0.416520 3 6 0 -1.091612 1.186080 0.177895 4 6 0 1.033108 1.230342 0.180120 5 6 0 1.385621 0.031370 -0.413261 6 6 0 1.101846 -1.182709 0.178920 7 1 0 -1.321573 2.099981 -0.342485 8 1 0 -1.136544 1.264423 1.242038 9 1 0 1.222084 2.150897 -0.334967 10 1 0 -1.209982 -2.151694 -0.345659 11 1 0 -1.076437 -1.313658 1.251091 12 1 0 1.054710 1.297970 1.252619 13 1 0 -1.549636 -0.037696 -1.480091 14 1 0 1.558496 0.033668 -1.476248 15 1 0 1.122698 -1.257213 1.250817 16 1 0 1.328865 -2.096854 -0.338345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5233643 3.7758025 2.3847987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8980593045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997921 0.001277 -0.001857 0.064404 Ang= 7.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602736452 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002428479 -0.003189776 -0.001377987 2 6 0.000609083 0.001898548 0.002365242 3 6 -0.001202619 0.000059788 -0.006318296 4 6 0.003483429 0.001163771 0.001788706 5 6 -0.000928555 0.003248533 -0.000155702 6 6 -0.002616929 -0.001812135 0.000237383 7 1 -0.000347272 0.001825604 0.000194314 8 1 -0.000010175 0.000227120 0.005014739 9 1 -0.000427961 -0.001533086 -0.000471411 10 1 0.001160594 0.000729999 -0.000451865 11 1 -0.000762343 -0.000633909 -0.000621613 12 1 -0.001116485 -0.000588983 -0.000404379 13 1 -0.000263290 -0.000152162 0.000185428 14 1 -0.000335109 -0.000376693 0.000453183 15 1 0.000000381 -0.000190875 -0.000349944 16 1 0.000328771 -0.000675744 -0.000087798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006318296 RMS 0.001739265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005962477 RMS 0.001168264 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08699 0.00806 0.01325 0.01477 0.01982 Eigenvalues --- 0.02084 0.02310 0.02605 0.02837 0.03102 Eigenvalues --- 0.03452 0.03579 0.03888 0.04311 0.04970 Eigenvalues --- 0.05252 0.05813 0.06179 0.07040 0.07402 Eigenvalues --- 0.08451 0.08782 0.10748 0.11806 0.12966 Eigenvalues --- 0.14316 0.15148 0.15267 0.21357 0.24152 Eigenvalues --- 0.27937 0.30616 0.31471 0.34977 0.37021 Eigenvalues --- 0.37992 0.40901 0.46838 0.63811 0.81154 Eigenvalues --- 1.08575 1.799371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D21 D52 R7 1 0.50032 -0.46874 0.21105 0.16467 0.14946 D43 D57 R15 R13 R19 1 -0.14312 0.14132 0.13013 -0.12417 -0.12323 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02793 -0.11919 0.00298 -0.08699 2 R2 -0.35142 0.50032 0.00061 0.00806 3 R3 0.21914 0.01428 -0.00054 0.01325 4 R4 0.09774 0.00947 0.00012 0.01477 5 R5 0.01951 0.07766 -0.00021 0.01982 6 R6 -0.12783 -0.07062 -0.00013 0.02084 7 R7 0.00443 0.14946 -0.00015 0.02310 8 R8 0.17773 0.05609 0.00011 0.02605 9 R9 -0.18675 0.00893 -0.00013 0.02837 10 R10 0.12120 -0.46874 -0.00002 0.03102 11 R11 0.16650 0.05586 -0.00054 0.03452 12 R12 0.11023 -0.07123 -0.00017 0.03579 13 R13 -0.09723 -0.12417 0.00060 0.03888 14 R14 -0.18095 0.07635 -0.00022 0.04311 15 R15 -0.12506 0.13013 -0.00046 0.04970 16 R16 -0.22414 -0.00171 -0.00030 0.05252 17 R17 -0.12325 0.02037 -0.00045 0.05813 18 R18 0.10513 -0.00093 0.00034 0.06179 19 R19 0.21259 -0.12323 -0.00021 0.07040 20 R20 0.00716 -0.12094 0.00027 0.07402 21 R21 -0.11943 -0.02778 0.00066 0.08451 22 R22 0.18323 -0.01046 -0.00034 0.08782 23 R23 -0.19447 0.11612 -0.00088 0.10748 24 R24 -0.20119 0.07293 -0.00037 0.11806 25 R25 0.16388 -0.01921 0.00033 0.12966 26 R26 0.17672 -0.01719 0.00015 0.14316 27 A1 -0.03368 -0.06503 0.00102 0.15148 28 A2 0.07720 0.02853 0.00011 0.15267 29 A3 0.03705 -0.05492 -0.00092 0.21357 30 A4 0.00455 -0.02445 0.00072 0.24152 31 A5 0.04992 -0.00562 -0.00057 0.27937 32 A6 -0.00929 -0.01050 -0.00044 0.30616 33 A7 -0.01615 -0.03241 -0.00057 0.31471 34 A8 -0.04127 0.01243 -0.00070 0.34977 35 A9 0.05821 -0.00312 -0.00047 0.37021 36 A10 0.01927 -0.02032 -0.00213 0.37992 37 A11 -0.00866 0.00026 0.00096 0.40901 38 A12 0.02938 0.07171 0.00054 0.46838 39 A13 -0.02736 0.01440 0.00212 0.63811 40 A14 0.01276 -0.07515 -0.00149 0.81154 41 A15 0.00016 0.07032 0.00045 1.08575 42 A16 -0.02524 0.02798 0.01217 1.79937 43 A17 0.01500 0.01243 0.000001000.00000 44 A18 -0.01706 0.03464 0.000001000.00000 45 A19 -0.07632 0.07675 0.000001000.00000 46 A20 0.00392 0.00402 0.000001000.00000 47 A21 -0.00618 -0.00244 0.000001000.00000 48 A22 0.04174 0.00451 0.000001000.00000 49 A23 0.05458 -0.00996 0.000001000.00000 50 A24 -0.10240 0.09099 0.000001000.00000 51 A25 -0.06007 0.09398 0.000001000.00000 52 A26 -0.00036 0.02534 0.000001000.00000 53 A27 -0.03959 0.08049 0.000001000.00000 54 A28 0.03061 -0.03671 0.000001000.00000 55 A29 0.02191 -0.05326 0.000001000.00000 56 A30 -0.12092 0.06307 0.000001000.00000 57 A31 0.09398 0.03813 0.000001000.00000 58 A32 -0.09169 0.09887 0.000001000.00000 59 A33 0.02845 0.01120 0.000001000.00000 60 A34 0.06708 -0.09266 0.000001000.00000 61 A35 0.00831 -0.00012 0.000001000.00000 62 A36 -0.03070 0.10834 0.000001000.00000 63 A37 -0.05114 -0.00321 0.000001000.00000 64 A38 0.10317 -0.10788 0.000001000.00000 65 A39 0.05074 0.00028 0.000001000.00000 66 A40 0.05904 -0.00922 0.000001000.00000 67 A41 0.11709 -0.09562 0.000001000.00000 68 A42 0.09736 -0.11504 0.000001000.00000 69 A43 -0.03466 0.04671 0.000001000.00000 70 A44 0.03892 0.04118 0.000001000.00000 71 A45 0.10194 -0.00204 0.000001000.00000 72 A46 -0.01705 0.02154 0.000001000.00000 73 D1 0.00095 0.02067 0.000001000.00000 74 D2 0.03187 -0.02012 0.000001000.00000 75 D3 -0.10417 0.10212 0.000001000.00000 76 D4 -0.09433 -0.02002 0.000001000.00000 77 D5 0.00861 0.07148 0.000001000.00000 78 D6 0.01845 -0.05066 0.000001000.00000 79 D7 0.02148 0.04314 0.000001000.00000 80 D8 0.05241 0.00235 0.000001000.00000 81 D9 -0.03492 -0.03414 0.000001000.00000 82 D10 -0.00400 -0.07493 0.000001000.00000 83 D11 0.02794 0.02546 0.000001000.00000 84 D12 0.03091 0.01434 0.000001000.00000 85 D13 -0.01758 -0.00789 0.000001000.00000 86 D14 -0.01210 -0.00560 0.000001000.00000 87 D15 -0.00913 -0.01673 0.000001000.00000 88 D16 -0.05762 -0.03895 0.000001000.00000 89 D17 0.07635 0.01400 0.000001000.00000 90 D18 0.07932 0.00287 0.000001000.00000 91 D19 0.03083 -0.01936 0.000001000.00000 92 D20 -0.01719 0.04250 0.000001000.00000 93 D21 0.01560 0.21105 0.000001000.00000 94 D22 -0.01449 0.10299 0.000001000.00000 95 D23 -0.03554 0.04867 0.000001000.00000 96 D24 -0.00374 0.06942 0.000001000.00000 97 D25 -0.00106 -0.10811 0.000001000.00000 98 D26 0.03172 0.06044 0.000001000.00000 99 D27 0.00164 -0.04762 0.000001000.00000 100 D28 -0.07560 0.00820 0.000001000.00000 101 D29 -0.04380 0.02896 0.000001000.00000 102 D30 0.03135 -0.00381 0.000001000.00000 103 D31 0.04302 0.00914 0.000001000.00000 104 D32 -0.04861 -0.00833 0.000001000.00000 105 D33 0.00401 -0.00860 0.000001000.00000 106 D34 0.01568 0.00436 0.000001000.00000 107 D35 -0.07595 -0.01312 0.000001000.00000 108 D36 0.04513 -0.00454 0.000001000.00000 109 D37 0.05680 0.00842 0.000001000.00000 110 D38 -0.03482 -0.00906 0.000001000.00000 111 D39 0.01828 -0.05899 0.000001000.00000 112 D40 -0.03594 -0.03620 0.000001000.00000 113 D41 0.11478 -0.01797 0.000001000.00000 114 D42 0.07786 0.08352 0.000001000.00000 115 D43 -0.03445 -0.14312 0.000001000.00000 116 D44 -0.07137 -0.04163 0.000001000.00000 117 D45 -0.10599 0.08833 0.000001000.00000 118 D46 -0.16021 0.11111 0.000001000.00000 119 D47 0.05316 -0.05905 0.000001000.00000 120 D48 -0.00105 -0.03626 0.000001000.00000 121 D49 0.05222 -0.04667 0.000001000.00000 122 D50 0.12174 -0.06815 0.000001000.00000 123 D51 -0.03649 -0.02240 0.000001000.00000 124 D52 -0.04699 0.16467 0.000001000.00000 125 D53 -0.01460 -0.07464 0.000001000.00000 126 D54 -0.01033 0.01050 0.000001000.00000 127 D55 0.05919 -0.01098 0.000001000.00000 128 D56 -0.09905 0.03476 0.000001000.00000 129 D57 -0.00500 0.14132 0.000001000.00000 130 D58 0.02739 -0.09799 0.000001000.00000 RFO step: Lambda0=1.019241082D-04 Lambda=-2.44865648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675482 RMS(Int)= 0.00003594 Iteration 2 RMS(Cart)= 0.00002693 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61080 -0.00230 0.00000 -0.00062 -0.00061 2.61019 R2 4.05753 0.00168 0.00000 -0.01183 -0.01182 4.04571 R3 5.12891 0.00147 0.00000 -0.01192 -0.01191 5.11700 R4 7.75565 -0.00014 0.00000 0.00524 0.00523 7.76088 R5 6.53442 0.00020 0.00000 0.02493 0.02489 6.55932 R6 3.97963 -0.00057 0.00000 0.00389 0.00390 3.98353 R7 2.61970 -0.00122 0.00000 -0.00794 -0.00794 2.61176 R8 4.03283 -0.00190 0.00000 -0.01017 -0.01017 4.02266 R9 5.90964 0.00006 0.00000 0.03184 0.03183 5.94147 R10 4.01601 0.00017 0.00000 0.02316 0.02315 4.03917 R11 6.38852 -0.00013 0.00000 -0.00613 -0.00615 6.38237 R12 5.14084 -0.00075 0.00000 -0.02334 -0.02335 5.11749 R13 6.55275 0.00034 0.00000 -0.00292 -0.00291 6.54984 R14 7.76925 -0.00022 0.00000 -0.01230 -0.01231 7.75694 R15 2.61432 0.00182 0.00000 -0.00310 -0.00309 2.61123 R16 4.56525 0.00176 0.00000 0.00055 0.00054 4.56580 R17 2.02514 0.00177 0.00000 0.00382 0.00383 2.02897 R18 2.03116 -0.00064 0.00000 -0.00102 -0.00100 2.03017 R19 6.27742 -0.00010 0.00000 0.03037 0.03040 6.30781 R20 2.60837 -0.00234 0.00000 0.00152 0.00155 2.60991 R21 6.43980 -0.00117 0.00000 0.00541 0.00542 6.44521 R22 2.03515 -0.00028 0.00000 -0.00082 -0.00082 2.03433 R23 4.83957 0.00160 0.00000 0.02385 0.02386 4.86343 R24 4.59464 -0.00072 0.00000 -0.02513 -0.02512 4.56953 R25 2.03086 -0.00038 0.00000 -0.00066 -0.00066 2.03020 R26 2.03070 -0.00045 0.00000 -0.00095 -0.00094 2.02976 A1 1.79762 0.00012 0.00000 0.00676 0.00673 1.80435 A2 0.87918 0.00565 0.00000 0.00371 0.00374 0.88293 A3 0.88352 -0.00016 0.00000 0.00485 0.00486 0.88838 A4 1.21049 0.00015 0.00000 0.00173 0.00173 1.21222 A5 0.47127 -0.00008 0.00000 -0.00085 -0.00085 0.47042 A6 0.89760 0.00021 0.00000 -0.00200 -0.00200 0.89560 A7 1.79930 0.00004 0.00000 0.01108 0.01105 1.81035 A8 0.80916 0.00111 0.00000 0.00093 0.00093 0.81009 A9 1.54625 0.00013 0.00000 0.00225 0.00225 1.54850 A10 2.12508 0.00100 0.00000 -0.00121 -0.00123 2.12385 A11 2.57797 -0.00071 0.00000 -0.00160 -0.00163 2.57634 A12 1.50493 0.00011 0.00000 -0.00816 -0.00815 1.49678 A13 0.45412 -0.00174 0.00000 -0.00003 -0.00001 0.45410 A14 1.49991 -0.00013 0.00000 -0.00293 -0.00293 1.49698 A15 1.80173 0.00024 0.00000 0.00375 0.00374 1.80547 A16 0.34453 -0.00077 0.00000 -0.00001 -0.00004 0.34449 A17 0.88017 -0.00048 0.00000 0.00263 0.00263 0.88280 A18 1.21088 -0.00035 0.00000 0.00500 0.00498 1.21587 A19 0.88707 -0.00017 0.00000 0.00311 0.00311 0.89018 A20 1.62656 0.00010 0.00000 0.00595 0.00595 1.63251 A21 1.58394 -0.00085 0.00000 -0.00148 -0.00150 1.58245 A22 0.56248 0.00025 0.00000 0.00062 0.00067 0.56315 A23 0.45161 -0.00002 0.00000 0.00096 0.00096 0.45257 A24 1.80931 -0.00045 0.00000 -0.00332 -0.00332 1.80599 A25 1.59325 0.00110 0.00000 0.00125 0.00129 1.59454 A26 0.66680 -0.00074 0.00000 -0.00655 -0.00652 0.66028 A27 2.01485 0.00028 0.00000 -0.00595 -0.00598 2.00888 A28 2.08676 0.00175 0.00000 0.00174 0.00174 2.08850 A29 2.06848 0.00079 0.00000 0.00653 0.00653 2.07500 A30 1.21634 0.00003 0.00000 0.00462 0.00458 1.22093 A31 1.93642 0.00177 0.00000 0.00400 0.00401 1.94043 A32 2.13926 0.00062 0.00000 0.00145 0.00140 2.14066 A33 2.12457 -0.00019 0.00000 -0.00111 -0.00109 2.12347 A34 0.74156 -0.00017 0.00000 0.00238 0.00240 0.74396 A35 2.05151 -0.00027 0.00000 -0.00169 -0.00170 2.04981 A36 1.94088 -0.00006 0.00000 -0.00957 -0.00957 1.93131 A37 2.04693 0.00064 0.00000 0.00319 0.00318 2.05010 A38 1.79842 -0.00046 0.00000 0.00636 0.00637 1.80479 A39 0.42512 0.00032 0.00000 -0.00321 -0.00320 0.42191 A40 0.45773 0.00002 0.00000 0.00246 0.00245 0.46018 A41 2.01586 -0.00022 0.00000 0.00562 0.00562 2.02147 A42 2.00507 -0.00033 0.00000 0.00502 0.00501 2.01008 A43 2.07705 -0.00038 0.00000 -0.00298 -0.00303 2.07402 A44 2.09243 0.00013 0.00000 -0.00394 -0.00395 2.08848 A45 0.73952 0.00018 0.00000 -0.00029 -0.00030 0.73922 A46 2.00098 0.00036 0.00000 0.00112 0.00109 2.00206 D1 -1.13694 0.00004 0.00000 0.01006 0.01006 -1.12687 D2 0.30922 -0.00019 0.00000 0.00160 0.00162 0.31085 D3 0.25929 -0.00007 0.00000 -0.00179 -0.00176 0.25753 D4 0.30793 -0.00086 0.00000 0.00527 0.00527 0.31319 D5 -0.81141 0.00103 0.00000 0.00112 0.00114 -0.81027 D6 -0.76278 0.00024 0.00000 0.00818 0.00817 -0.75461 D7 -0.44614 0.00035 0.00000 0.00290 0.00288 -0.44326 D8 1.00002 0.00011 0.00000 -0.00556 -0.00556 0.99446 D9 -2.76688 0.00020 0.00000 -0.00110 -0.00110 -2.76797 D10 -1.32072 -0.00003 0.00000 -0.00956 -0.00953 -1.33025 D11 0.00300 0.00004 0.00000 -0.00626 -0.00629 -0.00329 D12 -2.16197 -0.00013 0.00000 -0.00941 -0.00944 -2.17141 D13 2.10563 0.00024 0.00000 -0.01038 -0.01039 2.09523 D14 -0.86435 -0.00026 0.00000 0.00131 0.00131 -0.86304 D15 -3.02932 -0.00043 0.00000 -0.00184 -0.00183 -3.03116 D16 1.23827 -0.00006 0.00000 -0.00282 -0.00279 1.23549 D17 0.48699 -0.00003 0.00000 -0.00613 -0.00616 0.48083 D18 -1.67798 -0.00020 0.00000 -0.00927 -0.00931 -1.68729 D19 2.58962 0.00017 0.00000 -0.01025 -0.01026 2.57935 D20 1.13739 -0.00116 0.00000 -0.00680 -0.00680 1.13059 D21 0.07381 0.00067 0.00000 -0.01501 -0.01499 0.05882 D22 -0.25568 0.00039 0.00000 -0.00251 -0.00250 -0.25819 D23 0.45091 0.00028 0.00000 -0.00765 -0.00764 0.44327 D24 0.81779 0.00052 0.00000 -0.00917 -0.00914 0.80865 D25 -1.94496 -0.00184 0.00000 0.00194 0.00194 -1.94301 D26 -3.00854 -0.00001 0.00000 -0.00626 -0.00625 -3.01479 D27 2.94515 -0.00029 0.00000 0.00623 0.00624 2.95139 D28 -0.99803 0.00038 0.00000 0.00369 0.00369 -0.99434 D29 -0.63115 0.00062 0.00000 0.00217 0.00219 -0.62896 D30 0.00160 0.00171 0.00000 -0.00461 -0.00461 -0.00301 D31 -2.08919 0.00063 0.00000 -0.01124 -0.01124 -2.10043 D32 0.48279 0.00108 0.00000 0.00224 0.00224 0.48502 D33 0.30178 0.00073 0.00000 -0.00311 -0.00313 0.29865 D34 -1.78902 -0.00035 0.00000 -0.00974 -0.00976 -1.79878 D35 0.78296 0.00010 0.00000 0.00374 0.00371 0.78668 D36 0.86303 0.00091 0.00000 -0.00300 -0.00301 0.86002 D37 -1.22777 -0.00017 0.00000 -0.00962 -0.00964 -1.23741 D38 1.34421 0.00027 0.00000 0.00385 0.00383 1.34805 D39 -1.13662 -0.00132 0.00000 0.00928 0.00928 -1.12735 D40 1.62916 -0.00064 0.00000 0.01111 0.01110 1.64025 D41 -0.70140 0.00596 0.00000 0.01306 0.01304 -0.68837 D42 0.82393 0.00596 0.00000 0.00035 0.00034 0.82426 D43 -3.08328 0.00027 0.00000 0.01180 0.01179 -3.07149 D44 -1.55795 0.00028 0.00000 -0.00092 -0.00091 -1.55887 D45 0.59323 -0.00001 0.00000 0.01099 0.01101 0.60424 D46 -2.92418 0.00067 0.00000 0.01281 0.01283 -2.91135 D47 -1.44680 -0.00063 0.00000 0.00829 0.00832 -1.43848 D48 1.31898 0.00005 0.00000 0.01011 0.01014 1.32912 D49 1.12950 0.00014 0.00000 0.00041 0.00040 1.12990 D50 1.51782 0.00034 0.00000 -0.00226 -0.00227 1.51555 D51 0.69623 0.00025 0.00000 -0.00410 -0.00412 0.69211 D52 -0.59077 0.00049 0.00000 -0.01281 -0.01279 -0.60356 D53 3.06914 0.00013 0.00000 -0.00077 -0.00077 3.06837 D54 0.32030 0.00036 0.00000 0.00219 0.00218 0.32248 D55 0.70861 0.00055 0.00000 -0.00049 -0.00048 0.70812 D56 -0.11298 0.00046 0.00000 -0.00233 -0.00233 -0.11531 D57 2.92570 -0.00001 0.00000 -0.01363 -0.01362 2.91208 D58 0.30242 -0.00036 0.00000 -0.00159 -0.00159 0.30083 Item Value Threshold Converged? Maximum Force 0.005962 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.028352 0.001800 NO RMS Displacement 0.006757 0.001200 NO Predicted change in Energy=-7.244463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070261 1.207739 0.174546 2 6 0 1.389414 0.000439 -0.415729 3 6 0 1.069064 -1.205464 0.178685 4 6 0 -1.068371 -1.207033 0.179167 5 6 0 -1.391387 -0.000215 -0.411279 6 6 0 -1.070625 1.205544 0.180930 7 1 0 1.276465 -2.123855 -0.338335 8 1 0 1.096735 -1.277538 1.249194 9 1 0 -1.274919 -2.124329 -0.339197 10 1 0 1.274798 2.124551 -0.346244 11 1 0 1.099023 1.283347 1.245700 12 1 0 -1.093575 -1.283927 1.250434 13 1 0 1.566745 -0.002620 -1.478382 14 1 0 -1.571725 0.000373 -1.472587 15 1 0 -1.095643 1.279379 1.252432 16 1 0 -1.276215 2.123613 -0.337316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381252 0.000000 3 C 2.413207 1.382083 0.000000 4 C 3.225661 2.802248 2.137435 0.000000 5 C 2.803936 2.780805 2.802588 1.381801 0.000000 6 C 2.140897 2.803583 3.223543 2.412579 1.381107 7 H 3.377142 2.128702 1.074136 2.570336 3.410661 8 H 2.707799 2.119163 1.073289 2.416115 3.252611 9 H 4.106882 3.408690 2.570364 1.073684 2.128526 10 H 1.074058 2.128336 3.377406 4.106817 3.409898 11 H 1.074204 2.119086 2.708061 3.469449 3.255034 12 H 3.471041 3.254371 2.414914 1.074319 2.120825 13 H 2.107993 1.077352 2.107224 3.337950 3.144720 14 H 3.339291 3.144089 3.339836 2.107008 1.076521 15 H 2.420354 3.254836 3.466025 2.708299 2.119613 16 H 2.570365 3.408753 4.104795 3.376855 2.128234 6 7 8 9 10 6 C 0.000000 7 H 4.106503 0.000000 8 H 3.464727 1.807983 0.000000 9 H 3.376437 2.551384 2.977379 0.000000 10 H 2.573615 4.248413 3.761826 4.955208 0.000000 11 H 2.418090 3.761605 2.560888 4.445194 1.809090 12 H 2.709582 2.974350 2.190320 1.807232 4.447054 13 H 3.341960 2.425615 3.047293 3.724842 2.427308 14 H 2.106575 3.729753 4.020177 2.426320 3.726053 15 H 1.074334 4.442909 3.368139 3.761736 2.981454 16 H 1.074102 4.955518 4.440240 4.247943 2.551029 11 12 13 14 15 11 H 0.000000 12 H 3.376152 0.000000 13 H 3.048458 4.020633 0.000000 14 H 4.020944 3.048425 3.138476 0.000000 15 H 2.194680 2.563308 4.023578 3.047661 0.000000 16 H 2.975523 3.763726 3.728984 2.425760 1.809042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074156 -1.203960 0.176963 2 6 0 -1.390279 0.004053 -0.413484 3 6 0 -1.064925 1.209228 0.179687 4 6 0 1.072501 1.203685 0.176595 5 6 0 1.390513 -0.004543 -0.413682 6 6 0 1.066733 -1.208884 0.179769 7 1 0 -1.270135 2.128004 -0.337525 8 1 0 -1.090566 1.282016 1.250198 9 1 0 1.281231 2.119989 -0.342651 10 1 0 -1.282613 -2.120387 -0.342946 11 1 0 -1.101377 -1.278849 1.248208 12 1 0 1.099753 1.281117 1.247774 13 1 0 -1.569376 0.007086 -1.475842 14 1 0 1.569071 -0.006347 -1.475289 15 1 0 1.093298 -1.282180 1.251270 16 1 0 1.268401 -2.127932 -0.338282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349306 3.7588509 2.3799818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8267113746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000050 -0.000927 0.013078 Ang= 1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602799477 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481004 -0.000372928 -0.000013558 2 6 0.000007034 -0.000046852 -0.000807579 3 6 -0.000213213 0.000111029 -0.000732525 4 6 0.000401108 -0.000213877 0.000393456 5 6 0.000098440 0.000219454 -0.000210232 6 6 -0.000484196 0.000109583 -0.000126691 7 1 -0.000013465 0.000130078 0.000062710 8 1 0.000036411 -0.000121130 0.000740836 9 1 -0.000087001 -0.000107622 -0.000236860 10 1 -0.000039704 -0.000092395 0.000067486 11 1 -0.000150205 0.000138846 0.000039505 12 1 -0.000087505 0.000178589 -0.000004110 13 1 -0.000182651 0.000153578 0.000682336 14 1 0.000104613 -0.000006177 0.000093020 15 1 0.000255768 0.000047291 -0.000057437 16 1 -0.000126436 -0.000127468 0.000109643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807579 RMS 0.000279939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780761 RMS 0.000171323 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07308 0.00304 0.01139 0.01383 0.01851 Eigenvalues --- 0.02075 0.02281 0.02712 0.02893 0.03240 Eigenvalues --- 0.03445 0.03505 0.03913 0.04287 0.04794 Eigenvalues --- 0.05233 0.05872 0.06185 0.06959 0.07406 Eigenvalues --- 0.08441 0.08810 0.10793 0.11787 0.13097 Eigenvalues --- 0.14337 0.15099 0.15272 0.21288 0.24277 Eigenvalues --- 0.27929 0.30590 0.31472 0.34937 0.37057 Eigenvalues --- 0.37996 0.40869 0.46924 0.63872 0.81044 Eigenvalues --- 1.08517 1.829611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D21 D52 D43 1 0.49004 -0.48224 0.20217 0.15515 -0.14926 R7 R23 R13 D57 R15 1 0.14893 0.13297 -0.13280 0.13236 0.12582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02178 -0.11490 0.00051 -0.07308 2 R2 -0.34825 0.49004 0.00000 0.00304 3 R3 0.21650 0.00748 -0.00003 0.01139 4 R4 0.09478 0.02246 -0.00003 0.01383 5 R5 0.01499 0.08310 -0.00002 0.01851 6 R6 -0.12716 -0.07932 0.00002 0.02075 7 R7 0.00017 0.14893 0.00004 0.02281 8 R8 0.18162 0.06163 0.00012 0.02712 9 R9 -0.18390 0.00312 0.00007 0.02893 10 R10 0.12515 -0.48224 -0.00020 0.03240 11 R11 0.16079 0.05608 0.00013 0.03445 12 R12 0.10533 -0.08527 -0.00012 0.03505 13 R13 -0.09669 -0.13280 -0.00007 0.03913 14 R14 -0.18432 0.06222 0.00000 0.04287 15 R15 -0.13269 0.12582 -0.00002 0.04794 16 R16 -0.22273 -0.02836 0.00006 0.05233 17 R17 -0.11703 0.01862 0.00015 0.05872 18 R18 0.10717 0.00099 -0.00015 0.06185 19 R19 0.20616 -0.11083 -0.00005 0.06959 20 R20 0.00429 -0.11641 -0.00016 0.07406 21 R21 -0.12496 -0.04218 0.00002 0.08441 22 R22 0.18903 -0.00760 -0.00020 0.08810 23 R23 -0.19402 0.13297 0.00005 0.10793 24 R24 -0.19881 0.05237 -0.00002 0.11787 25 R25 0.16992 -0.01724 0.00031 0.13097 26 R26 0.18304 -0.01524 -0.00012 0.14337 27 A1 -0.03493 -0.06721 -0.00020 0.15099 28 A2 0.08124 0.02121 -0.00009 0.15272 29 A3 0.03850 -0.05554 -0.00016 0.21288 30 A4 0.00841 -0.02696 0.00021 0.24277 31 A5 0.04627 -0.00257 -0.00024 0.27929 32 A6 -0.00964 -0.01190 -0.00001 0.30590 33 A7 -0.01966 -0.02906 -0.00023 0.31472 34 A8 -0.04084 0.00733 -0.00006 0.34937 35 A9 0.05857 -0.00018 -0.00007 0.37057 36 A10 0.01740 -0.02005 0.00024 0.37996 37 A11 -0.01270 0.00208 0.00028 0.40869 38 A12 0.03254 0.07287 -0.00064 0.46924 39 A13 -0.02954 0.01503 0.00001 0.63872 40 A14 0.01139 -0.07980 -0.00016 0.81044 41 A15 0.00057 0.07657 -0.00007 1.08517 42 A16 -0.02444 0.02737 0.00155 1.82961 43 A17 0.01609 0.01498 0.000001000.00000 44 A18 -0.01688 0.03919 0.000001000.00000 45 A19 -0.07710 0.07945 0.000001000.00000 46 A20 0.00362 0.01229 0.000001000.00000 47 A21 -0.00869 -0.00047 0.000001000.00000 48 A22 0.04173 0.00539 0.000001000.00000 49 A23 0.05667 -0.00810 0.000001000.00000 50 A24 -0.10358 0.08815 0.000001000.00000 51 A25 -0.05711 0.09467 0.000001000.00000 52 A26 -0.00287 0.02366 0.000001000.00000 53 A27 -0.03727 0.07659 0.000001000.00000 54 A28 0.02794 -0.03908 0.000001000.00000 55 A29 0.02601 -0.05602 0.000001000.00000 56 A30 -0.12115 0.06104 0.000001000.00000 57 A31 0.09105 0.04469 0.000001000.00000 58 A32 -0.08991 0.09681 0.000001000.00000 59 A33 0.02815 0.01089 0.000001000.00000 60 A34 0.06898 -0.09299 0.000001000.00000 61 A35 0.00948 0.00115 0.000001000.00000 62 A36 -0.02984 0.10819 0.000001000.00000 63 A37 -0.05163 -0.00448 0.000001000.00000 64 A38 0.10384 -0.10463 0.000001000.00000 65 A39 0.05113 -0.00314 0.000001000.00000 66 A40 0.05888 -0.00723 0.000001000.00000 67 A41 0.12030 -0.09365 0.000001000.00000 68 A42 0.09672 -0.11546 0.000001000.00000 69 A43 -0.03666 0.04416 0.000001000.00000 70 A44 0.03988 0.03943 0.000001000.00000 71 A45 0.10092 -0.00105 0.000001000.00000 72 A46 -0.01596 0.02307 0.000001000.00000 73 D1 -0.00347 0.02724 0.000001000.00000 74 D2 0.02788 -0.01811 0.000001000.00000 75 D3 -0.10351 0.10153 0.000001000.00000 76 D4 -0.09600 -0.02032 0.000001000.00000 77 D5 0.01033 0.07424 0.000001000.00000 78 D6 0.01784 -0.04761 0.000001000.00000 79 D7 0.02142 0.04804 0.000001000.00000 80 D8 0.05277 0.00269 0.000001000.00000 81 D9 -0.03296 -0.03969 0.000001000.00000 82 D10 -0.00161 -0.08505 0.000001000.00000 83 D11 0.03538 0.02357 0.000001000.00000 84 D12 0.03230 0.01073 0.000001000.00000 85 D13 -0.01113 -0.02012 0.000001000.00000 86 D14 -0.01271 -0.00541 0.000001000.00000 87 D15 -0.01579 -0.01825 0.000001000.00000 88 D16 -0.05922 -0.04910 0.000001000.00000 89 D17 0.07961 0.01469 0.000001000.00000 90 D18 0.07653 0.00186 0.000001000.00000 91 D19 0.03310 -0.02899 0.000001000.00000 92 D20 -0.01848 0.04074 0.000001000.00000 93 D21 0.01467 0.20217 0.000001000.00000 94 D22 -0.01256 0.10283 0.000001000.00000 95 D23 -0.03296 0.04558 0.000001000.00000 96 D24 0.00090 0.06689 0.000001000.00000 97 D25 -0.00382 -0.11048 0.000001000.00000 98 D26 0.02934 0.05096 0.000001000.00000 99 D27 0.00210 -0.04838 0.000001000.00000 100 D28 -0.07601 0.00653 0.000001000.00000 101 D29 -0.04215 0.02783 0.000001000.00000 102 D30 0.03809 -0.00454 0.000001000.00000 103 D31 0.04488 0.01157 0.000001000.00000 104 D32 -0.04606 -0.01188 0.000001000.00000 105 D33 0.01135 -0.00794 0.000001000.00000 106 D34 0.01814 0.00817 0.000001000.00000 107 D35 -0.07280 -0.01529 0.000001000.00000 108 D36 0.05215 -0.00351 0.000001000.00000 109 D37 0.05894 0.01260 0.000001000.00000 110 D38 -0.03200 -0.01086 0.000001000.00000 111 D39 0.01428 -0.05676 0.000001000.00000 112 D40 -0.03895 -0.03512 0.000001000.00000 113 D41 0.11125 -0.02109 0.000001000.00000 114 D42 0.07807 0.07926 0.000001000.00000 115 D43 -0.03214 -0.14926 0.000001000.00000 116 D44 -0.06532 -0.04891 0.000001000.00000 117 D45 -0.10693 0.08994 0.000001000.00000 118 D46 -0.16016 0.11158 0.000001000.00000 119 D47 0.05222 -0.05494 0.000001000.00000 120 D48 -0.00101 -0.03331 0.000001000.00000 121 D49 0.05060 -0.04506 0.000001000.00000 122 D50 0.11963 -0.06984 0.000001000.00000 123 D51 -0.03896 -0.02476 0.000001000.00000 124 D52 -0.04581 0.15515 0.000001000.00000 125 D53 -0.01461 -0.07167 0.000001000.00000 126 D54 -0.01395 0.01179 0.000001000.00000 127 D55 0.05508 -0.01299 0.000001000.00000 128 D56 -0.10351 0.03209 0.000001000.00000 129 D57 -0.00503 0.13236 0.000001000.00000 130 D58 0.02617 -0.09446 0.000001000.00000 RFO step: Lambda0=3.528221327D-06 Lambda=-9.45376379D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098876 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 0.00009 0.00000 0.00075 0.00075 2.61094 R2 4.04571 0.00027 0.00000 -0.00316 -0.00316 4.04255 R3 5.11700 0.00038 0.00000 0.00053 0.00053 5.11752 R4 7.76088 0.00000 0.00000 -0.00142 -0.00142 7.75946 R5 6.55932 0.00002 0.00000 -0.00269 -0.00269 6.55663 R6 3.98353 -0.00051 0.00000 -0.00299 -0.00299 3.98054 R7 2.61176 -0.00018 0.00000 -0.00144 -0.00144 2.61032 R8 4.02266 -0.00015 0.00000 -0.00111 -0.00111 4.02155 R9 5.94147 -0.00004 0.00000 -0.00081 -0.00081 5.94065 R10 4.03917 -0.00004 0.00000 0.00422 0.00422 4.04339 R11 6.38237 -0.00013 0.00000 -0.00121 -0.00121 6.38117 R12 5.11749 0.00010 0.00000 0.00244 0.00244 5.11994 R13 6.54984 0.00006 0.00000 -0.00190 -0.00190 6.54794 R14 7.75694 0.00004 0.00000 0.00177 0.00177 7.75871 R15 2.61123 0.00030 0.00000 -0.00073 -0.00073 2.61050 R16 4.56580 0.00027 0.00000 0.00194 0.00195 4.56774 R17 2.02897 0.00022 0.00000 0.00052 0.00052 2.02949 R18 2.03017 -0.00005 0.00000 -0.00019 -0.00019 2.02998 R19 6.30781 -0.00026 0.00000 0.00032 0.00032 6.30813 R20 2.60991 -0.00017 0.00000 0.00084 0.00084 2.61075 R21 6.44521 -0.00015 0.00000 -0.00005 -0.00005 6.44516 R22 2.03433 -0.00005 0.00000 -0.00043 -0.00043 2.03390 R23 4.86343 0.00000 0.00000 -0.00293 -0.00293 4.86050 R24 4.56953 -0.00011 0.00000 -0.00373 -0.00373 4.56580 R25 2.03020 -0.00008 0.00000 -0.00022 -0.00022 2.02998 R26 2.02976 -0.00016 0.00000 -0.00059 -0.00059 2.02917 A1 1.80435 0.00002 0.00000 0.00042 0.00042 1.80477 A2 0.88293 0.00078 0.00000 0.00045 0.00045 0.88337 A3 0.88838 -0.00001 0.00000 0.00015 0.00015 0.88852 A4 1.21222 0.00009 0.00000 0.00079 0.00079 1.21302 A5 0.47042 -0.00022 0.00000 0.00027 0.00027 0.47069 A6 0.89560 0.00004 0.00000 0.00009 0.00009 0.89569 A7 1.81035 0.00004 0.00000 -0.00029 -0.00029 1.81006 A8 0.81009 0.00019 0.00000 0.00050 0.00050 0.81058 A9 1.54850 -0.00003 0.00000 0.00064 0.00064 1.54913 A10 2.12385 -0.00010 0.00000 -0.00020 -0.00020 2.12365 A11 2.57634 -0.00028 0.00000 -0.00033 -0.00033 2.57602 A12 1.49678 -0.00002 0.00000 -0.00026 -0.00026 1.49652 A13 0.45410 -0.00019 0.00000 -0.00010 -0.00010 0.45401 A14 1.49698 -0.00003 0.00000 0.00071 0.00071 1.49769 A15 1.80547 0.00014 0.00000 -0.00058 -0.00058 1.80489 A16 0.34449 0.00007 0.00000 0.00002 0.00002 0.34452 A17 0.88280 0.00010 0.00000 0.00017 0.00017 0.88297 A18 1.21587 0.00000 0.00000 -0.00105 -0.00105 1.21482 A19 0.89018 0.00011 0.00000 -0.00014 -0.00014 0.89005 A20 1.63251 0.00004 0.00000 -0.00028 -0.00028 1.63223 A21 1.58245 -0.00010 0.00000 -0.00096 -0.00096 1.58149 A22 0.56315 0.00003 0.00000 -0.00012 -0.00012 0.56304 A23 0.45257 -0.00004 0.00000 -0.00036 -0.00036 0.45221 A24 1.80599 -0.00012 0.00000 -0.00115 -0.00115 1.80483 A25 1.59454 0.00019 0.00000 -0.00030 -0.00030 1.59423 A26 0.66028 -0.00020 0.00000 -0.00008 -0.00008 0.66021 A27 2.00888 0.00002 0.00000 -0.00064 -0.00064 2.00824 A28 2.08850 -0.00003 0.00000 -0.00099 -0.00099 2.08751 A29 2.07500 -0.00003 0.00000 -0.00092 -0.00092 2.07408 A30 1.22093 0.00001 0.00000 -0.00137 -0.00137 1.21956 A31 1.94043 0.00035 0.00000 -0.00047 -0.00047 1.93996 A32 2.14066 -0.00004 0.00000 -0.00126 -0.00126 2.13940 A33 2.12347 0.00004 0.00000 0.00040 0.00040 2.12387 A34 0.74396 -0.00004 0.00000 0.00112 0.00112 0.74508 A35 2.04981 0.00004 0.00000 0.00005 0.00005 2.04986 A36 1.93131 0.00007 0.00000 -0.00047 -0.00047 1.93085 A37 2.05010 -0.00003 0.00000 -0.00027 -0.00027 2.04983 A38 1.80479 -0.00011 0.00000 0.00042 0.00042 1.80521 A39 0.42191 0.00003 0.00000 0.00033 0.00033 0.42224 A40 0.46018 0.00002 0.00000 0.00033 0.00033 0.46051 A41 2.02147 -0.00006 0.00000 0.00066 0.00066 2.02214 A42 2.01008 -0.00008 0.00000 0.00096 0.00095 2.01103 A43 2.07402 0.00015 0.00000 0.00073 0.00073 2.07475 A44 2.08848 -0.00005 0.00000 -0.00065 -0.00065 2.08783 A45 0.73922 0.00002 0.00000 0.00019 0.00019 0.73941 A46 2.00206 -0.00003 0.00000 -0.00040 -0.00040 2.00166 D1 -1.12687 -0.00006 0.00000 -0.00129 -0.00129 -1.12816 D2 0.31085 -0.00010 0.00000 -0.00058 -0.00058 0.31027 D3 0.25753 0.00000 0.00000 -0.00076 -0.00076 0.25677 D4 0.31319 -0.00017 0.00000 -0.00031 -0.00031 0.31289 D5 -0.81027 0.00011 0.00000 -0.00116 -0.00116 -0.81143 D6 -0.75461 -0.00006 0.00000 -0.00071 -0.00071 -0.75532 D7 -0.44326 0.00005 0.00000 -0.00087 -0.00087 -0.44413 D8 0.99446 0.00001 0.00000 -0.00016 -0.00016 0.99431 D9 -2.76797 -0.00008 0.00000 0.00014 0.00014 -2.76783 D10 -1.33025 -0.00012 0.00000 0.00085 0.00085 -1.32940 D11 -0.00329 0.00016 0.00000 0.00098 0.00098 -0.00230 D12 -2.17141 0.00009 0.00000 0.00064 0.00064 -2.17077 D13 2.09523 0.00019 0.00000 0.00208 0.00208 2.09731 D14 -0.86304 -0.00001 0.00000 0.00013 0.00013 -0.86291 D15 -3.03116 -0.00008 0.00000 -0.00022 -0.00022 -3.03138 D16 1.23549 0.00002 0.00000 0.00122 0.00122 1.23671 D17 0.48083 -0.00006 0.00000 0.00128 0.00128 0.48211 D18 -1.68729 -0.00013 0.00000 0.00094 0.00094 -1.68635 D19 2.57935 -0.00003 0.00000 0.00238 0.00238 2.58173 D20 1.13059 -0.00008 0.00000 0.00011 0.00011 1.13071 D21 0.05882 0.00012 0.00000 -0.00088 -0.00088 0.05794 D22 -0.25819 0.00014 0.00000 0.00083 0.00083 -0.25736 D23 0.44327 0.00000 0.00000 -0.00039 -0.00039 0.44288 D24 0.80865 0.00005 0.00000 0.00022 0.00022 0.80886 D25 -1.94301 -0.00023 0.00000 0.00071 0.00071 -1.94230 D26 -3.01479 -0.00004 0.00000 -0.00028 -0.00028 -3.01507 D27 2.95139 -0.00001 0.00000 0.00143 0.00143 2.95282 D28 -0.99434 0.00003 0.00000 -0.00056 -0.00056 -0.99491 D29 -0.62896 0.00008 0.00000 0.00004 0.00004 -0.62892 D30 -0.00301 0.00009 0.00000 0.00020 0.00020 -0.00281 D31 -2.10043 0.00008 0.00000 0.00144 0.00144 -2.09900 D32 0.48502 -0.00009 0.00000 -0.00095 -0.00095 0.48407 D33 0.29865 0.00012 0.00000 0.00038 0.00038 0.29903 D34 -1.79878 0.00011 0.00000 0.00162 0.00162 -1.79716 D35 0.78668 -0.00006 0.00000 -0.00077 -0.00077 0.78591 D36 0.86002 0.00014 0.00000 0.00019 0.00019 0.86021 D37 -1.23741 0.00013 0.00000 0.00143 0.00143 -1.23598 D38 1.34805 -0.00004 0.00000 -0.00095 -0.00095 1.34709 D39 -1.12735 -0.00021 0.00000 -0.00007 -0.00007 -1.12742 D40 1.64025 -0.00009 0.00000 0.00039 0.00039 1.64064 D41 -0.68837 0.00069 0.00000 -0.00015 -0.00015 -0.68852 D42 0.82426 0.00074 0.00000 -0.00059 -0.00059 0.82367 D43 -3.07149 0.00010 0.00000 0.00277 0.00276 -3.06873 D44 -1.55887 0.00015 0.00000 0.00232 0.00232 -1.55654 D45 0.60424 -0.00006 0.00000 -0.00143 -0.00143 0.60281 D46 -2.91135 0.00006 0.00000 -0.00097 -0.00096 -2.91231 D47 -1.43848 -0.00002 0.00000 0.00049 0.00049 -1.43799 D48 1.32912 0.00011 0.00000 0.00096 0.00096 1.33008 D49 1.12990 0.00001 0.00000 0.00019 0.00019 1.13009 D50 1.51555 0.00001 0.00000 0.00052 0.00052 1.51607 D51 0.69211 0.00002 0.00000 -0.00004 -0.00004 0.69208 D52 -0.60356 0.00032 0.00000 0.00281 0.00281 -0.60075 D53 3.06837 0.00017 0.00000 0.00360 0.00360 3.07198 D54 0.32248 0.00002 0.00000 -0.00087 -0.00087 0.32161 D55 0.70812 0.00002 0.00000 -0.00054 -0.00054 0.70758 D56 -0.11531 0.00003 0.00000 -0.00109 -0.00109 -0.11641 D57 2.91208 0.00019 0.00000 0.00228 0.00228 2.91436 D58 0.30083 0.00004 0.00000 0.00307 0.00307 0.30391 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.006737 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-2.962135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069683 1.207151 0.174911 2 6 0 1.389332 -0.000207 -0.415910 3 6 0 1.070158 -1.205602 0.178402 4 6 0 -1.069509 -1.207309 0.179426 5 6 0 -1.391115 -0.000664 -0.411238 6 6 0 -1.069533 1.205586 0.180564 7 1 0 1.276995 -2.123942 -0.338463 8 1 0 1.096501 -1.278272 1.249917 9 1 0 -1.274871 -2.124124 -0.340830 10 1 0 1.274579 2.123921 -0.346048 11 1 0 1.097651 1.284483 1.245789 12 1 0 -1.094109 -1.282605 1.250718 13 1 0 1.565400 -0.001300 -1.477628 14 1 0 -1.571516 -0.000176 -1.472303 15 1 0 -1.092078 1.280072 1.251961 16 1 0 -1.277524 2.122991 -0.337249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381651 0.000000 3 C 2.412755 1.381323 0.000000 4 C 3.225799 2.803108 2.139668 0.000000 5 C 2.803197 2.780450 2.803108 1.381415 0.000000 6 C 2.139224 2.802808 3.223679 2.412895 1.381551 7 H 3.376789 2.128113 1.073908 2.571868 3.410633 8 H 2.708077 2.119949 1.074300 2.417145 3.252684 9 H 4.106131 3.408025 2.571468 1.073959 2.127804 10 H 1.074174 2.128373 3.376767 4.107063 3.409404 11 H 1.074031 2.120555 2.709353 3.470266 3.254428 12 H 3.469617 3.254177 2.416577 1.074217 2.119830 13 H 2.106413 1.076218 2.106666 3.338118 3.142956 14 H 3.338695 3.143658 3.340108 2.106512 1.076292 15 H 2.416312 3.252430 3.465021 2.708857 2.120362 16 H 2.571080 3.409732 4.105732 3.376555 2.127978 6 7 8 9 10 6 C 0.000000 7 H 4.106255 0.000000 8 H 3.464790 1.808504 0.000000 9 H 3.376534 2.551867 2.978145 0.000000 10 H 2.572065 4.247870 3.762145 4.954352 0.000000 11 H 2.416116 3.762895 2.562759 4.445765 1.808288 12 H 2.708676 2.975816 2.190615 1.809379 4.445758 13 H 3.339019 2.426208 3.047955 3.723685 2.425204 14 H 2.106613 3.729610 4.020240 2.424744 3.725653 15 H 1.074220 4.441763 3.366750 3.762837 2.977713 16 H 1.073789 4.956007 4.441135 4.247117 2.552118 11 12 13 14 15 11 H 0.000000 12 H 3.375467 0.000000 13 H 3.047791 4.019777 0.000000 14 H 4.020302 3.047521 3.136921 0.000000 15 H 2.189742 2.562678 4.019298 3.048034 0.000000 16 H 2.974989 3.762096 3.727639 2.425411 1.808450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073422 -1.203717 0.177026 2 6 0 -1.390068 0.004412 -0.413835 3 6 0 -1.066080 1.209026 0.179455 4 6 0 1.073581 1.203804 0.177190 5 6 0 1.390369 -0.004134 -0.413436 6 6 0 1.065794 -1.209078 0.179390 7 1 0 -1.270737 2.127805 -0.337495 8 1 0 -1.090539 1.282247 1.250978 9 1 0 1.281110 2.119722 -0.343784 10 1 0 -1.282086 -2.120046 -0.343214 11 1 0 -1.099993 -1.280492 1.247980 12 1 0 1.100073 1.279486 1.248409 13 1 0 -1.567765 0.005613 -1.475281 14 1 0 1.569135 -0.005668 -1.474777 15 1 0 1.089746 -1.283170 1.250784 16 1 0 1.270016 -2.127377 -0.338338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351654 3.7590691 2.3801510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8372250966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000071 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801325 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056230 0.000133484 -0.000250297 2 6 -0.000113614 0.000156404 0.000154227 3 6 0.000156735 -0.000043213 0.000065268 4 6 -0.000008871 0.000113495 -0.000068425 5 6 0.000091734 0.000008815 0.000031854 6 6 0.000046435 -0.000038401 -0.000008082 7 1 -0.000034164 -0.000020258 -0.000032619 8 1 0.000036130 0.000011153 -0.000042971 9 1 -0.000080440 -0.000025776 0.000148683 10 1 -0.000019470 -0.000148396 0.000061618 11 1 0.000079448 -0.000073539 0.000146387 12 1 -0.000018664 -0.000113429 -0.000017303 13 1 0.000030787 -0.000056736 -0.000102363 14 1 0.000031769 0.000018468 -0.000065513 15 1 -0.000095707 -0.000030206 0.000009442 16 1 -0.000045878 0.000108135 -0.000029906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250297 RMS 0.000086540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138995 RMS 0.000045015 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08089 0.00482 0.00884 0.01382 0.01865 Eigenvalues --- 0.02095 0.02267 0.02686 0.02889 0.03228 Eigenvalues --- 0.03407 0.03761 0.04071 0.04454 0.04774 Eigenvalues --- 0.05248 0.05993 0.06499 0.07064 0.07779 Eigenvalues --- 0.08429 0.08936 0.10858 0.11797 0.13345 Eigenvalues --- 0.14337 0.15205 0.15561 0.21221 0.24288 Eigenvalues --- 0.28018 0.30608 0.31574 0.34916 0.37064 Eigenvalues --- 0.38160 0.40790 0.47021 0.64025 0.80912 Eigenvalues --- 1.08702 1.862461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D21 R23 R7 1 0.50045 -0.48258 0.19666 0.15947 0.14275 D52 D43 R15 A42 D57 1 0.13399 -0.12714 0.12556 -0.11945 0.11470 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02171 -0.10620 -0.00008 -0.08089 2 R2 -0.34816 0.50045 0.00006 0.00482 3 R3 0.21643 0.00227 -0.00004 0.00884 4 R4 0.09492 0.01767 -0.00001 0.01382 5 R5 0.01484 0.07733 -0.00002 0.01865 6 R6 -0.12715 -0.08181 -0.00002 0.02095 7 R7 0.00013 0.14275 0.00003 0.02267 8 R8 0.18153 0.05623 0.00001 0.02686 9 R9 -0.18395 0.01317 0.00003 0.02889 10 R10 0.12527 -0.48258 -0.00002 0.03228 11 R11 0.16061 0.06641 -0.00002 0.03407 12 R12 0.10544 -0.10304 0.00003 0.03761 13 R13 -0.09681 -0.09097 0.00003 0.04071 14 R14 -0.18419 0.03534 0.00010 0.04454 15 R15 -0.13255 0.12556 0.00001 0.04774 16 R16 -0.22265 -0.02523 -0.00002 0.05248 17 R17 -0.11724 0.02655 0.00003 0.05993 18 R18 0.10740 0.00121 -0.00008 0.06499 19 R19 0.20608 -0.10743 -0.00009 0.07064 20 R20 0.00431 -0.11124 0.00014 0.07779 21 R21 -0.12486 -0.04474 0.00001 0.08429 22 R22 0.18906 -0.01417 0.00009 0.08936 23 R23 -0.19405 0.15947 -0.00008 0.10858 24 R24 -0.19877 0.05320 0.00005 0.11797 25 R25 0.17006 -0.01787 -0.00010 0.13345 26 R26 0.18293 -0.02250 0.00000 0.14337 27 A1 -0.03492 -0.06607 0.00004 0.15205 28 A2 0.08129 0.02036 0.00017 0.15561 29 A3 0.03853 -0.05814 -0.00004 0.21221 30 A4 0.00845 -0.02429 -0.00008 0.24288 31 A5 0.04627 -0.00309 0.00010 0.28018 32 A6 -0.00963 -0.01380 0.00003 0.30608 33 A7 -0.01969 -0.02991 0.00010 0.31574 34 A8 -0.04087 0.00931 0.00000 0.34916 35 A9 0.05861 0.00028 0.00002 0.37064 36 A10 0.01739 -0.02490 -0.00013 0.38160 37 A11 -0.01273 -0.00213 -0.00001 0.40790 38 A12 0.03253 0.07109 0.00004 0.47021 39 A13 -0.02958 0.01563 -0.00014 0.64025 40 A14 0.01138 -0.08647 -0.00002 0.80912 41 A15 0.00055 0.08475 0.00025 1.08702 42 A16 -0.02442 0.03221 -0.00010 1.86246 43 A17 0.01614 0.01828 0.000001000.00000 44 A18 -0.01676 0.04294 0.000001000.00000 45 A19 -0.07702 0.08353 0.000001000.00000 46 A20 0.00359 0.01845 0.000001000.00000 47 A21 -0.00876 0.00235 0.000001000.00000 48 A22 0.04175 0.00345 0.000001000.00000 49 A23 0.05669 -0.00681 0.000001000.00000 50 A24 -0.10364 0.08730 0.000001000.00000 51 A25 -0.05717 0.09415 0.000001000.00000 52 A26 -0.00284 0.02157 0.000001000.00000 53 A27 -0.03730 0.07520 0.000001000.00000 54 A28 0.02829 -0.05235 0.000001000.00000 55 A29 0.02577 -0.06593 0.000001000.00000 56 A30 -0.12117 0.06257 0.000001000.00000 57 A31 0.09106 0.04376 0.000001000.00000 58 A32 -0.08998 0.09103 0.000001000.00000 59 A33 0.02825 0.01218 0.000001000.00000 60 A34 0.06905 -0.09443 0.000001000.00000 61 A35 0.00945 -0.00187 0.000001000.00000 62 A36 -0.02986 0.10765 0.000001000.00000 63 A37 -0.05166 -0.00371 0.000001000.00000 64 A38 0.10379 -0.10457 0.000001000.00000 65 A39 0.05117 -0.00403 0.000001000.00000 66 A40 0.05902 -0.00948 0.000001000.00000 67 A41 0.12030 -0.09017 0.000001000.00000 68 A42 0.09673 -0.11945 0.000001000.00000 69 A43 -0.03670 0.05849 0.000001000.00000 70 A44 0.03984 0.02983 0.000001000.00000 71 A45 0.10102 -0.00429 0.000001000.00000 72 A46 -0.01597 0.01875 0.000001000.00000 73 D1 -0.00344 0.03310 0.000001000.00000 74 D2 0.02789 -0.02054 0.000001000.00000 75 D3 -0.10347 0.10564 0.000001000.00000 76 D4 -0.09600 -0.01593 0.000001000.00000 77 D5 0.01045 0.07398 0.000001000.00000 78 D6 0.01791 -0.04759 0.000001000.00000 79 D7 0.02143 0.05250 0.000001000.00000 80 D8 0.05276 -0.00114 0.000001000.00000 81 D9 -0.03298 -0.02963 0.000001000.00000 82 D10 -0.00165 -0.08327 0.000001000.00000 83 D11 0.03537 0.02486 0.000001000.00000 84 D12 0.03220 0.00161 0.000001000.00000 85 D13 -0.01119 -0.02659 0.000001000.00000 86 D14 -0.01274 -0.00510 0.000001000.00000 87 D15 -0.01591 -0.02835 0.000001000.00000 88 D16 -0.05930 -0.05654 0.000001000.00000 89 D17 0.07962 0.01554 0.000001000.00000 90 D18 0.07645 -0.00771 0.000001000.00000 91 D19 0.03306 -0.03590 0.000001000.00000 92 D20 -0.01846 0.03816 0.000001000.00000 93 D21 0.01458 0.19666 0.000001000.00000 94 D22 -0.01248 0.10232 0.000001000.00000 95 D23 -0.03306 0.04403 0.000001000.00000 96 D24 0.00090 0.06682 0.000001000.00000 97 D25 -0.00379 -0.11248 0.000001000.00000 98 D26 0.02925 0.04603 0.000001000.00000 99 D27 0.00219 -0.04832 0.000001000.00000 100 D28 -0.07610 0.01054 0.000001000.00000 101 D29 -0.04214 0.03333 0.000001000.00000 102 D30 0.03798 -0.00794 0.000001000.00000 103 D31 0.04482 0.01906 0.000001000.00000 104 D32 -0.04602 -0.01363 0.000001000.00000 105 D33 0.01127 -0.00647 0.000001000.00000 106 D34 0.01810 0.02052 0.000001000.00000 107 D35 -0.07273 -0.01217 0.000001000.00000 108 D36 0.05208 -0.00421 0.000001000.00000 109 D37 0.05891 0.02279 0.000001000.00000 110 D38 -0.03192 -0.00990 0.000001000.00000 111 D39 0.01424 -0.05389 0.000001000.00000 112 D40 -0.03892 -0.03497 0.000001000.00000 113 D41 0.11112 -0.01990 0.000001000.00000 114 D42 0.07799 0.07696 0.000001000.00000 115 D43 -0.03219 -0.12714 0.000001000.00000 116 D44 -0.06532 -0.03029 0.000001000.00000 117 D45 -0.10696 0.08826 0.000001000.00000 118 D46 -0.16012 0.10718 0.000001000.00000 119 D47 0.05209 -0.05199 0.000001000.00000 120 D48 -0.00107 -0.03308 0.000001000.00000 121 D49 0.05064 -0.04775 0.000001000.00000 122 D50 0.11974 -0.07560 0.000001000.00000 123 D51 -0.03916 -0.02653 0.000001000.00000 124 D52 -0.04592 0.13399 0.000001000.00000 125 D53 -0.01457 -0.09211 0.000001000.00000 126 D54 -0.01395 0.01106 0.000001000.00000 127 D55 0.05516 -0.01678 0.000001000.00000 128 D56 -0.10375 0.03229 0.000001000.00000 129 D57 -0.00520 0.11470 0.000001000.00000 130 D58 0.02615 -0.11140 0.000001000.00000 RFO step: Lambda0=7.319444069D-08 Lambda=-2.51747533D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131840 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00011 0.00000 -0.00048 -0.00048 2.61046 R2 4.04255 -0.00004 0.00000 0.00089 0.00089 4.04344 R3 5.11752 -0.00004 0.00000 0.00065 0.00065 5.11818 R4 7.75946 0.00003 0.00000 0.00122 0.00122 7.76068 R5 6.55663 0.00003 0.00000 -0.00303 -0.00303 6.55360 R6 3.98054 0.00006 0.00000 0.00053 0.00053 3.98107 R7 2.61032 0.00009 0.00000 0.00026 0.00026 2.61058 R8 4.02155 0.00004 0.00000 0.00009 0.00009 4.02164 R9 5.94065 -0.00004 0.00000 -0.00401 -0.00401 5.93665 R10 4.04339 0.00001 0.00000 0.00032 0.00032 4.04370 R11 6.38117 -0.00013 0.00000 -0.00034 -0.00034 6.38082 R12 5.11994 0.00004 0.00000 -0.00134 -0.00134 5.11859 R13 6.54794 0.00001 0.00000 0.00339 0.00339 6.55133 R14 7.75871 0.00007 0.00000 0.00187 0.00187 7.76058 R15 2.61050 0.00000 0.00000 0.00010 0.00010 2.61060 R16 4.56774 0.00002 0.00000 0.00143 0.00143 4.56917 R17 2.02949 -0.00006 0.00000 -0.00004 -0.00004 2.02945 R18 2.02998 -0.00003 0.00000 0.00002 0.00002 2.03000 R19 6.30813 0.00004 0.00000 -0.00034 -0.00034 6.30779 R20 2.61075 -0.00003 0.00000 -0.00026 -0.00026 2.61049 R21 6.44516 0.00000 0.00000 -0.00215 -0.00215 6.44301 R22 2.03390 0.00006 0.00000 0.00011 0.00011 2.03401 R23 4.86050 -0.00006 0.00000 -0.00063 -0.00063 4.85987 R24 4.56580 0.00011 0.00000 0.00284 0.00284 4.56864 R25 2.02998 0.00001 0.00000 -0.00001 -0.00001 2.02997 R26 2.02917 0.00005 0.00000 0.00026 0.00026 2.02943 A1 1.80477 0.00000 0.00000 -0.00037 -0.00037 1.80439 A2 0.88337 -0.00005 0.00000 -0.00016 -0.00016 0.88321 A3 0.88852 0.00002 0.00000 0.00060 0.00060 0.88912 A4 1.21302 -0.00002 0.00000 0.00074 0.00074 1.21375 A5 0.47069 0.00004 0.00000 -0.00011 -0.00011 0.47058 A6 0.89569 0.00000 0.00000 0.00042 0.00042 0.89611 A7 1.81006 0.00001 0.00000 -0.00103 -0.00103 1.80903 A8 0.81058 -0.00002 0.00000 -0.00019 -0.00019 0.81039 A9 1.54913 0.00000 0.00000 0.00059 0.00059 1.54973 A10 2.12365 0.00004 0.00000 0.00024 0.00024 2.12389 A11 2.57602 0.00006 0.00000 0.00021 0.00021 2.57622 A12 1.49652 0.00001 0.00000 0.00112 0.00112 1.49764 A13 0.45401 0.00001 0.00000 0.00001 0.00001 0.45402 A14 1.49769 0.00003 0.00000 0.00024 0.00024 1.49793 A15 1.80489 -0.00006 0.00000 -0.00063 -0.00063 1.80426 A16 0.34452 -0.00003 0.00000 -0.00018 -0.00018 0.34434 A17 0.88297 0.00003 0.00000 0.00010 0.00010 0.88307 A18 1.21482 0.00000 0.00000 -0.00084 -0.00084 1.21398 A19 0.89005 -0.00005 0.00000 -0.00085 -0.00085 0.88920 A20 1.63223 -0.00002 0.00000 -0.00043 -0.00044 1.63180 A21 1.58149 -0.00002 0.00000 -0.00086 -0.00086 1.58063 A22 0.56304 0.00005 0.00000 0.00013 0.00013 0.56317 A23 0.45221 0.00001 0.00000 -0.00004 -0.00004 0.45217 A24 1.80483 0.00002 0.00000 -0.00027 -0.00028 1.80456 A25 1.59423 -0.00002 0.00000 0.00073 0.00073 1.59497 A26 0.66021 0.00004 0.00000 0.00003 0.00003 0.66024 A27 2.00824 0.00000 0.00000 0.00075 0.00075 2.00899 A28 2.08751 0.00012 0.00000 0.00084 0.00084 2.08835 A29 2.07408 0.00007 0.00000 0.00036 0.00036 2.07444 A30 1.21956 -0.00001 0.00000 -0.00097 -0.00097 1.21859 A31 1.93996 -0.00005 0.00000 -0.00091 -0.00091 1.93904 A32 2.13940 0.00004 0.00000 0.00003 0.00003 2.13942 A33 2.12387 -0.00003 0.00000 -0.00028 -0.00028 2.12358 A34 0.74508 0.00002 0.00000 0.00093 0.00094 0.74602 A35 2.04986 0.00001 0.00000 0.00012 0.00012 2.04998 A36 1.93085 0.00000 0.00000 0.00126 0.00126 1.93211 A37 2.04983 0.00001 0.00000 0.00012 0.00012 2.04995 A38 1.80521 0.00000 0.00000 -0.00066 -0.00066 1.80455 A39 0.42224 -0.00004 0.00000 0.00000 0.00000 0.42224 A40 0.46051 0.00007 0.00000 -0.00024 -0.00024 0.46027 A41 2.02214 -0.00002 0.00000 -0.00008 -0.00008 2.02205 A42 2.01103 0.00001 0.00000 -0.00163 -0.00163 2.00940 A43 2.07475 -0.00009 0.00000 -0.00057 -0.00057 2.07418 A44 2.08783 0.00003 0.00000 0.00041 0.00041 2.08824 A45 0.73941 0.00004 0.00000 0.00001 0.00001 0.73942 A46 2.00166 0.00003 0.00000 0.00014 0.00014 2.00180 D1 -1.12816 0.00000 0.00000 -0.00186 -0.00185 -1.13002 D2 0.31027 0.00004 0.00000 -0.00090 -0.00090 0.30937 D3 0.25677 0.00000 0.00000 0.00029 0.00029 0.25706 D4 0.31289 0.00004 0.00000 0.00109 0.00109 0.31397 D5 -0.81143 0.00002 0.00000 0.00077 0.00077 -0.81067 D6 -0.75532 0.00006 0.00000 0.00157 0.00157 -0.75375 D7 -0.44413 -0.00002 0.00000 -0.00035 -0.00035 -0.44447 D8 0.99431 0.00002 0.00000 0.00061 0.00060 0.99491 D9 -2.76783 -0.00001 0.00000 -0.00029 -0.00029 -2.76812 D10 -1.32940 0.00003 0.00000 0.00066 0.00066 -1.32874 D11 -0.00230 -0.00005 0.00000 0.00181 0.00181 -0.00049 D12 -2.17077 -0.00004 0.00000 0.00036 0.00036 -2.17041 D13 2.09731 -0.00009 0.00000 -0.00048 -0.00048 2.09683 D14 -0.86291 -0.00001 0.00000 -0.00027 -0.00027 -0.86318 D15 -3.03138 -0.00001 0.00000 -0.00172 -0.00172 -3.03310 D16 1.23671 -0.00005 0.00000 -0.00257 -0.00257 1.23414 D17 0.48211 -0.00002 0.00000 0.00162 0.00162 0.48373 D18 -1.68635 -0.00001 0.00000 0.00017 0.00017 -1.68618 D19 2.58173 -0.00005 0.00000 -0.00067 -0.00067 2.58106 D20 1.13071 0.00000 0.00000 -0.00036 -0.00036 1.13034 D21 0.05794 -0.00007 0.00000 -0.00062 -0.00062 0.05732 D22 -0.25736 -0.00004 0.00000 0.00021 0.00021 -0.25714 D23 0.44288 0.00003 0.00000 0.00132 0.00132 0.44420 D24 0.80886 0.00000 0.00000 0.00143 0.00143 0.81030 D25 -1.94230 0.00005 0.00000 0.00059 0.00059 -1.94171 D26 -3.01507 -0.00002 0.00000 0.00033 0.00033 -3.01474 D27 2.95282 0.00001 0.00000 0.00117 0.00117 2.95399 D28 -0.99491 0.00000 0.00000 -0.00012 -0.00012 -0.99503 D29 -0.62892 -0.00003 0.00000 -0.00001 -0.00001 -0.62893 D30 -0.00281 0.00002 0.00000 0.00253 0.00253 -0.00028 D31 -2.09900 -0.00004 0.00000 0.00200 0.00199 -2.09700 D32 0.48407 0.00003 0.00000 0.00025 0.00025 0.48432 D33 0.29903 0.00001 0.00000 0.00241 0.00241 0.30144 D34 -1.79716 -0.00006 0.00000 0.00187 0.00187 -1.79528 D35 0.78591 0.00002 0.00000 0.00013 0.00013 0.78604 D36 0.86021 0.00006 0.00000 0.00249 0.00249 0.86270 D37 -1.23598 -0.00001 0.00000 0.00195 0.00195 -1.23402 D38 1.34709 0.00007 0.00000 0.00021 0.00021 1.34730 D39 -1.12742 -0.00002 0.00000 -0.00246 -0.00246 -1.12988 D40 1.64064 -0.00002 0.00000 -0.00256 -0.00257 1.63808 D41 -0.68852 -0.00008 0.00000 -0.00312 -0.00312 -0.69164 D42 0.82367 -0.00004 0.00000 -0.00012 -0.00012 0.82355 D43 -3.06873 -0.00014 0.00000 -0.00362 -0.00362 -3.07235 D44 -1.55654 -0.00010 0.00000 -0.00062 -0.00062 -1.55716 D45 0.60281 0.00000 0.00000 -0.00163 -0.00163 0.60118 D46 -2.91231 0.00000 0.00000 -0.00174 -0.00174 -2.91405 D47 -1.43799 -0.00004 0.00000 -0.00120 -0.00120 -1.43919 D48 1.33008 -0.00004 0.00000 -0.00131 -0.00131 1.32877 D49 1.13009 0.00004 0.00000 0.00018 0.00018 1.13027 D50 1.51607 0.00000 0.00000 -0.00024 -0.00024 1.51583 D51 0.69208 -0.00004 0.00000 0.00013 0.00014 0.69221 D52 -0.60075 -0.00007 0.00000 0.00049 0.00049 -0.60027 D53 3.07198 0.00001 0.00000 0.00049 0.00049 3.07247 D54 0.32161 0.00002 0.00000 -0.00156 -0.00156 0.32004 D55 0.70758 -0.00002 0.00000 -0.00198 -0.00198 0.70560 D56 -0.11641 -0.00006 0.00000 -0.00161 -0.00161 -0.11802 D57 2.91436 -0.00007 0.00000 0.00060 0.00060 2.91496 D58 0.30391 0.00001 0.00000 0.00060 0.00060 0.30451 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006872 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.222154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069624 1.206944 0.175908 2 6 0 1.388947 0.000303 -0.415958 3 6 0 1.070582 -1.205868 0.177525 4 6 0 -1.069252 -1.206661 0.180374 5 6 0 -1.390489 -0.000640 -0.411888 6 6 0 -1.070070 1.205969 0.179489 7 1 0 1.276500 -2.123557 -0.340839 8 1 0 1.098472 -1.279676 1.248962 9 1 0 -1.276249 -2.124603 -0.337193 10 1 0 1.274505 2.123955 -0.344043 11 1 0 1.097706 1.282512 1.247092 12 1 0 -1.093760 -1.280917 1.251752 13 1 0 1.564553 -0.000497 -1.477961 14 1 0 -1.569318 -0.001064 -1.473277 15 1 0 -1.093879 1.280468 1.250854 16 1 0 -1.277826 2.123335 -0.338779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381395 0.000000 3 C 2.412812 1.381459 0.000000 4 C 3.224949 2.802698 2.139835 0.000000 5 C 2.802840 2.779439 2.803007 1.381468 0.000000 6 C 2.139697 2.802669 3.224803 2.412630 1.381412 7 H 3.376693 2.128161 1.073898 2.571947 3.409494 8 H 2.708423 2.120066 1.074338 2.417900 3.254117 9 H 4.106775 3.409502 2.572280 1.073938 2.128345 10 H 1.073888 2.127948 3.376587 4.106240 3.408914 11 H 1.074213 2.120050 2.708642 3.468367 3.254198 12 H 3.468014 3.253708 2.417431 1.074229 2.120107 13 H 2.106692 1.076424 2.106552 3.337938 3.141462 14 H 3.338130 3.141538 3.338529 2.106678 1.076349 15 H 2.416953 3.252923 3.466813 2.707830 2.119888 16 H 2.572002 3.409530 4.106724 3.376669 2.128216 6 7 8 9 10 6 C 0.000000 7 H 4.106443 0.000000 8 H 3.467676 1.808672 0.000000 9 H 3.376712 2.552752 2.978102 0.000000 10 H 2.571734 4.247513 3.762094 4.955466 0.000000 11 H 2.417620 3.762286 2.562188 4.444554 1.808588 12 H 2.708305 2.977334 2.192234 1.808275 4.443916 13 H 3.338254 2.425573 3.047891 3.726035 2.425530 14 H 2.106612 3.726403 4.020266 2.426107 3.725347 15 H 1.074216 4.442923 3.370570 3.761604 2.977316 16 H 1.073929 4.955873 4.443894 4.247939 2.552337 11 12 13 14 15 11 H 0.000000 12 H 3.372493 0.000000 13 H 3.047945 4.019632 0.000000 14 H 4.020074 3.047945 3.133875 0.000000 15 H 2.191589 2.561385 4.019274 3.047828 0.000000 16 H 2.977435 3.761994 3.726596 2.425927 1.808644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070141 -1.206215 0.178151 2 6 0 -1.389625 0.000287 -0.413908 3 6 0 -1.069686 1.206597 0.178447 4 6 0 1.070149 1.206138 0.178163 5 6 0 1.389814 -0.000394 -0.413907 6 6 0 1.069556 -1.206492 0.178600 7 1 0 -1.275826 2.124122 -0.340118 8 1 0 -1.095965 1.281007 1.249883 9 1 0 1.276926 2.123676 -0.340210 10 1 0 -1.276320 -2.123391 -0.340996 11 1 0 -1.096699 -1.281181 1.249416 12 1 0 1.096269 1.280967 1.249464 13 1 0 -1.566785 0.000609 -1.475654 14 1 0 1.567090 -0.000656 -1.475557 15 1 0 1.094890 -1.280418 1.249969 16 1 0 1.276017 -2.124262 -0.339468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351100 3.7592464 2.3804321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8396508698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000052 0.000000 -0.001339 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802358 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023542 0.000002439 -0.000047292 2 6 0.000042918 -0.000073360 -0.000056514 3 6 -0.000004230 0.000039155 0.000078876 4 6 -0.000009154 -0.000046220 0.000032469 5 6 0.000006948 -0.000026205 0.000008155 6 6 -0.000004740 -0.000007810 0.000018520 7 1 0.000006957 -0.000022588 -0.000009191 8 1 -0.000011691 -0.000010265 -0.000062795 9 1 0.000020266 0.000018919 -0.000051037 10 1 0.000016176 0.000043149 0.000003721 11 1 -0.000005320 0.000001359 0.000021007 12 1 -0.000006456 0.000035454 0.000022948 13 1 -0.000014811 0.000022899 0.000035067 14 1 -0.000026739 -0.000003805 -0.000008767 15 1 -0.000049807 0.000024914 0.000018092 16 1 0.000016141 0.000001965 -0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078876 RMS 0.000030485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079506 RMS 0.000019505 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07806 0.00324 0.00939 0.01331 0.01901 Eigenvalues --- 0.02017 0.02438 0.02646 0.02852 0.03291 Eigenvalues --- 0.03481 0.03797 0.04108 0.04455 0.04830 Eigenvalues --- 0.05226 0.06020 0.06673 0.07132 0.07775 Eigenvalues --- 0.08414 0.09023 0.10818 0.11841 0.13410 Eigenvalues --- 0.14367 0.15181 0.15794 0.21212 0.24269 Eigenvalues --- 0.28032 0.30619 0.31589 0.34904 0.37039 Eigenvalues --- 0.38241 0.40785 0.47040 0.64051 0.80889 Eigenvalues --- 1.08746 1.889281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 D21 R23 R7 1 0.49314 -0.48643 -0.19648 -0.15322 -0.14361 D43 D52 R15 D25 A42 1 0.13909 -0.13003 -0.12644 0.11823 0.11578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02190 0.11245 0.00000 -0.07806 2 R2 -0.34815 -0.48643 0.00001 0.00324 3 R3 0.21640 0.00574 0.00002 0.00939 4 R4 0.09474 -0.02480 0.00000 0.01331 5 R5 0.01498 -0.07810 0.00000 0.01901 6 R6 -0.12708 0.07784 0.00001 0.02017 7 R7 0.00018 -0.14361 0.00000 0.02438 8 R8 0.18161 -0.06202 0.00002 0.02646 9 R9 -0.18405 -0.01225 0.00000 0.02852 10 R10 0.12531 0.49314 0.00000 0.03291 11 R11 0.16067 -0.05734 -0.00003 0.03481 12 R12 0.10561 0.10386 0.00001 0.03797 13 R13 -0.09671 0.10350 0.00001 0.04108 14 R14 -0.18426 -0.02207 -0.00001 0.04455 15 R15 -0.13240 -0.12644 -0.00001 0.04830 16 R16 -0.22268 0.02163 -0.00001 0.05226 17 R17 -0.11696 -0.02460 -0.00001 0.06020 18 R18 0.10744 0.00115 0.00003 0.06673 19 R19 0.20611 0.11171 0.00004 0.07132 20 R20 0.00419 0.11406 -0.00004 0.07775 21 R21 -0.12488 0.04226 0.00002 0.08414 22 R22 0.18913 0.01464 -0.00005 0.09023 23 R23 -0.19411 -0.15322 0.00000 0.10818 24 R24 -0.19887 -0.05043 0.00003 0.11841 25 R25 0.16994 0.01935 -0.00002 0.13410 26 R26 0.18299 0.02437 0.00002 0.14367 27 A1 -0.03493 0.06659 0.00000 0.15181 28 A2 0.08140 -0.01936 -0.00007 0.15794 29 A3 0.03854 0.05740 0.00002 0.21212 30 A4 0.00847 0.02848 0.00002 0.24269 31 A5 0.04619 0.00245 -0.00001 0.28032 32 A6 -0.00957 0.01147 0.00001 0.30619 33 A7 -0.01972 0.02800 -0.00001 0.31589 34 A8 -0.04078 -0.00772 0.00001 0.34904 35 A9 0.05858 0.00154 -0.00001 0.37039 36 A10 0.01743 0.02054 0.00004 0.38241 37 A11 -0.01282 0.00022 -0.00002 0.40785 38 A12 0.03260 -0.07039 -0.00005 0.47040 39 A13 -0.02969 -0.01290 0.00000 0.64051 40 A14 0.01121 0.08556 0.00006 0.80889 41 A15 0.00060 -0.08318 0.00002 1.08746 42 A16 -0.02445 -0.02722 -0.00015 1.88928 43 A17 0.01612 -0.01433 0.000001000.00000 44 A18 -0.01674 -0.03969 0.000001000.00000 45 A19 -0.07697 -0.08047 0.000001000.00000 46 A20 0.00363 -0.01900 0.000001000.00000 47 A21 -0.00882 -0.00393 0.000001000.00000 48 A22 0.04175 -0.00456 0.000001000.00000 49 A23 0.05666 0.00589 0.000001000.00000 50 A24 -0.10372 -0.08976 0.000001000.00000 51 A25 -0.05711 -0.09162 0.000001000.00000 52 A26 -0.00290 -0.02185 0.000001000.00000 53 A27 -0.03716 -0.07502 0.000001000.00000 54 A28 0.02800 0.03468 0.000001000.00000 55 A29 0.02573 0.05712 0.000001000.00000 56 A30 -0.12112 -0.06492 0.000001000.00000 57 A31 0.09102 -0.04078 0.000001000.00000 58 A32 -0.09007 -0.09258 0.000001000.00000 59 A33 0.02821 -0.00969 0.000001000.00000 60 A34 0.06905 0.09745 0.000001000.00000 61 A35 0.00952 -0.00045 0.000001000.00000 62 A36 -0.02986 -0.10443 0.000001000.00000 63 A37 -0.05170 0.00425 0.000001000.00000 64 A38 0.10381 0.10091 0.000001000.00000 65 A39 0.05116 0.00506 0.000001000.00000 66 A40 0.05895 0.00942 0.000001000.00000 67 A41 0.12041 0.09008 0.000001000.00000 68 A42 0.09656 0.11578 0.000001000.00000 69 A43 -0.03676 -0.05886 0.000001000.00000 70 A44 0.03986 -0.02647 0.000001000.00000 71 A45 0.10100 0.00339 0.000001000.00000 72 A46 -0.01593 -0.02156 0.000001000.00000 73 D1 -0.00333 -0.03526 0.000001000.00000 74 D2 0.02786 0.01846 0.000001000.00000 75 D3 -0.10346 -0.11024 0.000001000.00000 76 D4 -0.09601 0.01449 0.000001000.00000 77 D5 0.01026 -0.08060 0.000001000.00000 78 D6 0.01772 0.04413 0.000001000.00000 79 D7 0.02151 -0.05466 0.000001000.00000 80 D8 0.05271 -0.00094 0.000001000.00000 81 D9 -0.03294 0.03279 0.000001000.00000 82 D10 -0.00175 0.08651 0.000001000.00000 83 D11 0.03542 -0.02158 0.000001000.00000 84 D12 0.03223 -0.00597 0.000001000.00000 85 D13 -0.01125 0.02908 0.000001000.00000 86 D14 -0.01268 0.00443 0.000001000.00000 87 D15 -0.01588 0.02004 0.000001000.00000 88 D16 -0.05935 0.05509 0.000001000.00000 89 D17 0.07962 -0.01306 0.000001000.00000 90 D18 0.07642 0.00255 0.000001000.00000 91 D19 0.03295 0.03760 0.000001000.00000 92 D20 -0.01857 -0.03606 0.000001000.00000 93 D21 0.01454 -0.19648 0.000001000.00000 94 D22 -0.01246 -0.09826 0.000001000.00000 95 D23 -0.03306 -0.04211 0.000001000.00000 96 D24 0.00090 -0.06736 0.000001000.00000 97 D25 -0.00381 0.11823 0.000001000.00000 98 D26 0.02930 -0.04218 0.000001000.00000 99 D27 0.00230 0.05603 0.000001000.00000 100 D28 -0.07609 -0.00958 0.000001000.00000 101 D29 -0.04213 -0.03484 0.000001000.00000 102 D30 0.03793 0.00530 0.000001000.00000 103 D31 0.04490 -0.01275 0.000001000.00000 104 D32 -0.04601 0.01017 0.000001000.00000 105 D33 0.01119 0.00845 0.000001000.00000 106 D34 0.01815 -0.00960 0.000001000.00000 107 D35 -0.07276 0.01332 0.000001000.00000 108 D36 0.05198 0.00497 0.000001000.00000 109 D37 0.05894 -0.01308 0.000001000.00000 110 D38 -0.03197 0.00984 0.000001000.00000 111 D39 0.01426 0.05018 0.000001000.00000 112 D40 -0.03891 0.03345 0.000001000.00000 113 D41 0.11118 0.01442 0.000001000.00000 114 D42 0.07804 -0.07805 0.000001000.00000 115 D43 -0.03210 0.13909 0.000001000.00000 116 D44 -0.06525 0.04663 0.000001000.00000 117 D45 -0.10701 -0.09341 0.000001000.00000 118 D46 -0.16018 -0.11014 0.000001000.00000 119 D47 0.05218 0.04859 0.000001000.00000 120 D48 -0.00098 0.03186 0.000001000.00000 121 D49 0.05066 0.05031 0.000001000.00000 122 D50 0.11968 0.07692 0.000001000.00000 123 D51 -0.03896 0.02977 0.000001000.00000 124 D52 -0.04584 -0.13003 0.000001000.00000 125 D53 -0.01451 0.09653 0.000001000.00000 126 D54 -0.01406 -0.01362 0.000001000.00000 127 D55 0.05496 0.01299 0.000001000.00000 128 D56 -0.10367 -0.03416 0.000001000.00000 129 D57 -0.00515 -0.11234 0.000001000.00000 130 D58 0.02618 0.11421 0.000001000.00000 RFO step: Lambda0=3.198284970D-10 Lambda=-3.02805714D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036979 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00003 0.00000 0.00009 0.00009 2.61055 R2 4.04344 0.00002 0.00000 0.00070 0.00070 4.04414 R3 5.11818 -0.00001 0.00000 0.00022 0.00022 5.11840 R4 7.76068 -0.00001 0.00000 -0.00024 -0.00024 7.76044 R5 6.55360 0.00001 0.00000 -0.00046 -0.00046 6.55314 R6 3.98107 -0.00004 0.00000 -0.00029 -0.00029 3.98079 R7 2.61058 0.00000 0.00000 0.00001 0.00001 2.61059 R8 4.02164 0.00002 0.00000 -0.00001 -0.00001 4.02163 R9 5.93665 0.00001 0.00000 -0.00044 -0.00044 5.93621 R10 4.04370 -0.00001 0.00000 0.00025 0.00025 4.04396 R11 6.38082 0.00003 0.00000 0.00038 0.00038 6.38121 R12 5.11859 0.00000 0.00000 -0.00058 -0.00058 5.11801 R13 6.55133 0.00002 0.00000 0.00232 0.00232 6.55365 R14 7.76058 -0.00001 0.00000 0.00001 0.00001 7.76059 R15 2.61060 -0.00002 0.00000 -0.00005 -0.00005 2.61055 R16 4.56917 -0.00003 0.00000 -0.00037 -0.00037 4.56880 R17 2.02945 0.00001 0.00000 0.00002 0.00002 2.02947 R18 2.03000 0.00002 0.00000 0.00007 0.00007 2.03006 R19 6.30779 0.00000 0.00000 0.00058 0.00058 6.30837 R20 2.61049 0.00003 0.00000 0.00006 0.00006 2.61056 R21 6.44301 0.00002 0.00000 -0.00050 -0.00050 6.44252 R22 2.03401 0.00001 0.00000 0.00006 0.00006 2.03406 R23 4.85987 0.00002 0.00000 0.00059 0.00059 4.86046 R24 4.56864 0.00000 0.00000 0.00019 0.00019 4.56883 R25 2.02997 0.00001 0.00000 0.00008 0.00008 2.03005 R26 2.02943 0.00001 0.00000 0.00006 0.00006 2.02949 A1 1.80439 0.00000 0.00000 -0.00006 -0.00006 1.80434 A2 0.88321 -0.00007 0.00000 -0.00003 -0.00003 0.88318 A3 0.88912 0.00000 0.00000 0.00001 0.00001 0.88913 A4 1.21375 0.00001 0.00000 0.00026 0.00026 1.21401 A5 0.47058 0.00000 0.00000 0.00004 0.00004 0.47062 A6 0.89611 -0.00001 0.00000 0.00001 0.00001 0.89611 A7 1.80903 0.00000 0.00000 -0.00019 -0.00019 1.80884 A8 0.81039 -0.00001 0.00000 -0.00013 -0.00013 0.81027 A9 1.54973 0.00000 0.00000 0.00027 0.00027 1.55000 A10 2.12389 -0.00003 0.00000 -0.00007 -0.00007 2.12382 A11 2.57622 0.00000 0.00000 -0.00003 -0.00003 2.57620 A12 1.49764 0.00000 0.00000 0.00022 0.00022 1.49786 A13 0.45402 0.00003 0.00000 0.00005 0.00005 0.45407 A14 1.49793 -0.00001 0.00000 -0.00017 -0.00017 1.49776 A15 1.80426 0.00002 0.00000 0.00012 0.00012 1.80438 A16 0.34434 0.00002 0.00000 0.00015 0.00015 0.34448 A17 0.88307 0.00003 0.00000 0.00017 0.00017 0.88324 A18 1.21398 0.00003 0.00000 -0.00003 -0.00003 1.21395 A19 0.88920 0.00002 0.00000 -0.00007 -0.00007 0.88913 A20 1.63180 0.00001 0.00000 0.00007 0.00007 1.63187 A21 1.58063 0.00001 0.00000 -0.00025 -0.00025 1.58037 A22 0.56317 0.00001 0.00000 -0.00004 -0.00004 0.56312 A23 0.45217 0.00000 0.00000 0.00004 0.00004 0.45221 A24 1.80456 0.00000 0.00000 -0.00020 -0.00020 1.80436 A25 1.59497 0.00000 0.00000 0.00021 0.00021 1.59518 A26 0.66024 0.00000 0.00000 -0.00007 -0.00007 0.66017 A27 2.00899 0.00000 0.00000 0.00007 0.00007 2.00907 A28 2.08835 -0.00007 0.00000 -0.00038 -0.00038 2.08797 A29 2.07444 -0.00003 0.00000 -0.00025 -0.00025 2.07419 A30 1.21859 0.00000 0.00000 -0.00029 -0.00029 1.21830 A31 1.93904 -0.00001 0.00000 -0.00033 -0.00033 1.93871 A32 2.13942 -0.00001 0.00000 -0.00016 -0.00016 2.13926 A33 2.12358 0.00001 0.00000 0.00014 0.00014 2.12373 A34 0.74602 0.00000 0.00000 0.00028 0.00028 0.74629 A35 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04990 A36 1.93211 0.00001 0.00000 0.00036 0.00036 1.93247 A37 2.04995 0.00000 0.00000 -0.00003 -0.00003 2.04991 A38 1.80455 0.00000 0.00000 -0.00021 -0.00021 1.80434 A39 0.42224 0.00000 0.00000 -0.00004 -0.00004 0.42221 A40 0.46027 0.00001 0.00000 0.00000 0.00000 0.46027 A41 2.02205 0.00000 0.00000 0.00011 0.00011 2.02217 A42 2.00940 0.00000 0.00000 -0.00051 -0.00051 2.00889 A43 2.07418 0.00000 0.00000 0.00010 0.00010 2.07428 A44 2.08824 0.00000 0.00000 -0.00006 -0.00006 2.08818 A45 0.73942 0.00001 0.00000 -0.00006 -0.00006 0.73936 A46 2.00180 -0.00001 0.00000 -0.00015 -0.00015 2.00165 D1 -1.13002 0.00001 0.00000 -0.00022 -0.00022 -1.13024 D2 0.30937 0.00000 0.00000 -0.00028 -0.00028 0.30909 D3 0.25706 0.00000 0.00000 -0.00007 -0.00007 0.25699 D4 0.31397 0.00001 0.00000 0.00009 0.00009 0.31406 D5 -0.81067 -0.00003 0.00000 0.00010 0.00010 -0.81057 D6 -0.75375 -0.00002 0.00000 0.00026 0.00026 -0.75350 D7 -0.44447 0.00000 0.00000 0.00005 0.00005 -0.44442 D8 0.99491 -0.00001 0.00000 0.00000 0.00000 0.99491 D9 -2.76812 0.00001 0.00000 0.00009 0.00009 -2.76804 D10 -1.32874 0.00000 0.00000 0.00003 0.00003 -1.32871 D11 -0.00049 0.00000 0.00000 0.00051 0.00051 0.00002 D12 -2.17041 -0.00001 0.00000 -0.00038 -0.00038 -2.17079 D13 2.09683 0.00000 0.00000 -0.00027 -0.00027 2.09656 D14 -0.86318 0.00000 0.00000 0.00001 0.00001 -0.86317 D15 -3.03310 -0.00001 0.00000 -0.00088 -0.00088 -3.03398 D16 1.23414 0.00000 0.00000 -0.00077 -0.00077 1.23337 D17 0.48373 0.00000 0.00000 0.00054 0.00054 0.48427 D18 -1.68618 -0.00001 0.00000 -0.00035 -0.00035 -1.68653 D19 2.58106 0.00000 0.00000 -0.00024 -0.00024 2.58082 D20 1.13034 0.00002 0.00000 -0.00017 -0.00017 1.13017 D21 0.05732 0.00000 0.00000 -0.00029 -0.00029 0.05703 D22 -0.25714 0.00001 0.00000 0.00021 0.00021 -0.25693 D23 0.44420 0.00000 0.00000 0.00030 0.00030 0.44450 D24 0.81030 -0.00001 0.00000 0.00032 0.00032 0.81062 D25 -1.94171 0.00002 0.00000 0.00002 0.00001 -1.94169 D26 -3.01474 0.00001 0.00000 -0.00010 -0.00010 -3.01483 D27 2.95399 0.00001 0.00000 0.00040 0.00040 2.95439 D28 -0.99503 0.00000 0.00000 0.00014 0.00014 -0.99489 D29 -0.62893 -0.00001 0.00000 0.00016 0.00016 -0.62876 D30 -0.00028 -0.00004 0.00000 0.00045 0.00045 0.00018 D31 -2.09700 0.00000 0.00000 0.00068 0.00068 -2.09632 D32 0.48432 -0.00003 0.00000 -0.00010 -0.00010 0.48422 D33 0.30144 -0.00002 0.00000 0.00060 0.00060 0.30204 D34 -1.79528 0.00002 0.00000 0.00083 0.00083 -1.79445 D35 0.78604 0.00000 0.00000 0.00005 0.00005 0.78609 D36 0.86270 -0.00001 0.00000 0.00053 0.00053 0.86323 D37 -1.23402 0.00003 0.00000 0.00076 0.00076 -1.23327 D38 1.34730 0.00001 0.00000 -0.00003 -0.00003 1.34727 D39 -1.12988 0.00002 0.00000 -0.00054 -0.00054 -1.13042 D40 1.63808 0.00001 0.00000 -0.00045 -0.00045 1.63762 D41 -0.69164 -0.00008 0.00000 -0.00070 -0.00070 -0.69234 D42 0.82355 -0.00008 0.00000 -0.00009 -0.00009 0.82346 D43 -3.07235 0.00003 0.00000 0.00026 0.00026 -3.07209 D44 -1.55716 0.00003 0.00000 0.00087 0.00087 -1.55629 D45 0.60118 0.00000 0.00000 -0.00049 -0.00049 0.60069 D46 -2.91405 0.00000 0.00000 -0.00040 -0.00040 -2.91445 D47 -1.43919 0.00001 0.00000 -0.00021 -0.00021 -1.43939 D48 1.32877 0.00000 0.00000 -0.00012 -0.00012 1.32865 D49 1.13027 0.00000 0.00000 0.00005 0.00005 1.13032 D50 1.51583 0.00000 0.00000 -0.00021 -0.00021 1.51562 D51 0.69221 -0.00001 0.00000 -0.00005 -0.00005 0.69216 D52 -0.60027 -0.00003 0.00000 -0.00061 -0.00061 -0.60087 D53 3.07247 -0.00002 0.00000 -0.00034 -0.00034 3.07212 D54 0.32004 0.00000 0.00000 -0.00045 -0.00045 0.31959 D55 0.70560 0.00000 0.00000 -0.00071 -0.00071 0.70489 D56 -0.11802 -0.00001 0.00000 -0.00055 -0.00055 -0.11856 D57 2.91496 -0.00002 0.00000 -0.00069 -0.00069 2.91427 D58 0.30451 -0.00001 0.00000 -0.00042 -0.00042 0.30408 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.512342D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1397 6.0196 1.5481 -DE/DX = 0.0 ! ! R3 R(1,8) 2.7084 1.0885 3.908 -DE/DX = 0.0 ! ! R4 R(1,9) 4.1068 1.0868 4.4858 -DE/DX = 0.0 ! ! R5 R(1,12) 3.468 3.5192 1.0997 -DE/DX = 0.0 ! ! R6 R(1,13) 2.1067 3.9828 1.098 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1282 1.0919 4.2742 -DE/DX = 0.0 ! ! R9 R(2,14) 3.1415 4.2742 1.0919 -DE/DX = 0.0 ! ! R10 R(3,4) 2.1398 1.5481 6.0196 -DE/DX = 0.0 ! ! R11 R(3,10) 3.3766 1.0997 3.5192 -DE/DX = 0.0 ! ! R12 R(3,11) 2.7086 1.098 3.9828 -DE/DX = 0.0 ! ! R13 R(3,15) 3.4668 3.908 1.0885 -DE/DX = 0.0 ! ! R14 R(3,16) 4.1067 4.4858 1.0868 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R16 R(4,8) 2.4179 3.908 1.0885 -DE/DX = 0.0 ! ! R17 R(4,9) 1.0739 4.4858 1.0868 -DE/DX = 0.0 ! ! R18 R(4,12) 1.0742 1.0997 3.5192 -DE/DX = 0.0 ! ! R19 R(4,13) 3.3379 1.098 3.9828 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R21 R(5,7) 3.4095 4.2742 1.0919 -DE/DX = 0.0 ! ! R22 R(5,14) 1.0763 1.0919 4.2742 -DE/DX = 0.0 ! ! R23 R(6,10) 2.5717 3.5192 1.0997 -DE/DX = 0.0 ! ! R24 R(6,11) 2.4176 3.9828 1.098 -DE/DX = 0.0 ! ! R25 R(6,15) 1.0742 1.0885 3.908 -DE/DX = 0.0 ! ! R26 R(6,16) 1.0739 1.0868 4.4858 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3842 28.1507 112.675 -DE/DX = 0.0 ! ! A2 A(2,1,8) 50.6044 121.6515 128.7282 -DE/DX = -0.0001 ! ! A3 A(2,1,9) 50.9429 121.8691 151.8784 -DE/DX = 0.0 ! ! A4 A(2,1,12) 69.5429 45.6944 109.7837 -DE/DX = 0.0 ! ! A5 A(2,1,13) 26.9621 20.414 109.7347 -DE/DX = 0.0 ! ! A6 A(6,1,12) 51.3431 25.6056 108.1906 -DE/DX = 0.0 ! ! A7 A(6,1,13) 103.6497 19.878 109.6109 -DE/DX = 0.0 ! ! A8 A(8,1,9) 46.4322 116.4788 24.2244 -DE/DX = 0.0 ! ! A9 A(12,1,13) 88.7929 26.2557 106.6559 -DE/DX = 0.0 ! ! A10 A(1,2,3) 121.6898 125.2859 125.2857 -DE/DX = 0.0 ! ! A11 A(1,2,7) 147.6067 118.9809 17.3741 -DE/DX = 0.0 ! ! A12 A(1,2,14) 85.8083 119.6042 115.7286 -DE/DX = 0.0 ! ! A13 A(3,2,7) 26.0135 115.7285 119.6041 -DE/DX = 0.0 ! ! A14 A(3,2,14) 85.825 17.3741 118.981 -DE/DX = 0.0 ! ! A15 A(2,3,4) 103.3766 112.675 28.1508 -DE/DX = 0.0 ! ! A16 A(2,3,10) 19.729 109.7837 45.6943 -DE/DX = 0.0 ! ! A17 A(2,3,11) 50.5961 109.7346 20.4139 -DE/DX = 0.0 ! ! A18 A(2,3,15) 69.5559 128.7281 121.6515 -DE/DX = 0.0 ! ! A19 A(2,3,16) 50.9473 151.8782 121.869 -DE/DX = 0.0 ! ! A20 A(4,3,10) 93.4952 108.1907 25.6057 -DE/DX = 0.0 ! ! A21 A(4,3,11) 90.5631 109.6109 19.8781 -DE/DX = 0.0 ! ! A22 A(10,3,11) 32.2671 106.6559 26.2556 -DE/DX = 0.0 ! ! A23 A(15,3,16) 25.9077 24.2244 116.4789 -DE/DX = 0.0 ! ! A24 A(3,4,5) 103.3936 112.675 28.1507 -DE/DX = 0.0 ! ! A25 A(3,4,12) 91.3848 108.1906 25.6056 -DE/DX = 0.0 ! ! A26 A(3,4,13) 37.8289 109.6109 19.878 -DE/DX = 0.0 ! ! A27 A(5,4,8) 115.1069 128.7282 121.6515 -DE/DX = 0.0 ! ! A28 A(5,4,9) 119.6538 151.8784 121.8691 -DE/DX = -0.0001 ! ! A29 A(5,4,12) 118.8568 109.7837 45.6944 -DE/DX = 0.0 ! ! A30 A(5,4,13) 69.82 109.7347 20.414 -DE/DX = 0.0 ! ! A31 A(8,4,9) 111.0991 24.2244 116.4788 -DE/DX = 0.0 ! ! A32 A(12,4,13) 122.58 106.6559 26.2557 -DE/DX = 0.0 ! ! A33 A(4,5,6) 121.6724 125.2857 125.2859 -DE/DX = 0.0 ! ! A34 A(4,5,7) 42.7435 17.3741 118.9809 -DE/DX = 0.0 ! ! A35 A(4,5,14) 117.4549 115.7286 119.6042 -DE/DX = 0.0 ! ! A36 A(6,5,7) 110.7016 119.6041 115.7285 -DE/DX = 0.0 ! ! A37 A(6,5,14) 117.4534 118.981 17.3741 -DE/DX = 0.0 ! ! A38 A(1,6,5) 103.3931 28.1508 112.675 -DE/DX = 0.0 ! ! A39 A(1,6,10) 24.1926 25.6057 108.1907 -DE/DX = 0.0 ! ! A40 A(1,6,11) 26.3717 19.8781 109.6109 -DE/DX = 0.0 ! ! A41 A(5,6,10) 115.8552 45.6943 109.7837 -DE/DX = 0.0 ! ! A42 A(5,6,11) 115.1302 20.4139 109.7346 -DE/DX = 0.0 ! ! A43 A(5,6,15) 118.8419 121.6515 128.7281 -DE/DX = 0.0 ! ! A44 A(5,6,16) 119.6471 121.869 151.8782 -DE/DX = 0.0 ! ! A45 A(10,6,11) 42.3655 26.2556 106.6559 -DE/DX = 0.0 ! ! A46 A(15,6,16) 114.6945 116.4789 24.2244 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7453 -26.209 -118.5882 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 17.7253 -6.7083 60.6127 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 14.7284 0.7188 -155.467 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 17.9894 179.8959 -79.0621 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -46.4477 -179.5641 -143.8502 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -43.1867 -0.387 -67.4453 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -25.4665 -58.335 120.7589 -DE/DX = 0.0 ! ! D8 D(12,1,2,14) 57.0041 -38.8342 -60.0401 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) -158.6017 -72.3206 3.8453 -DE/DX = 0.0 ! ! D10 D(13,1,2,14) -76.1311 -52.8198 -176.9537 -DE/DX = 0.0 ! ! D11 D(2,1,6,5) -0.0283 179.9995 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,10) -124.3552 61.7107 58.4387 -DE/DX = 0.0 ! ! D13 D(2,1,6,11) 120.1396 132.3276 -57.4969 -DE/DX = 0.0 ! ! D14 D(12,1,6,5) -49.4568 -61.711 -58.4387 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) -173.7837 -179.9998 180.0 -DE/DX = 0.0 ! ! D16 D(12,1,6,11) 70.7111 -109.3829 64.0643 -DE/DX = 0.0 ! ! D17 D(13,1,6,5) 27.7157 -132.3282 57.4969 -DE/DX = 0.0 ! ! D18 D(13,1,6,10) -96.6111 109.383 -64.0644 -DE/DX = 0.0 ! ! D19 D(13,1,6,11) 147.8836 179.9999 179.9999 -DE/DX = 0.0 ! ! D20 D(1,2,3,4) 64.7639 118.588 26.2087 -DE/DX = 0.0 ! ! D21 D(1,2,3,10) 3.2839 -120.7591 58.3351 -DE/DX = 0.0 ! ! D22 D(1,2,3,11) -14.7332 -3.8455 72.3204 -DE/DX = 0.0 ! ! D23 D(1,2,3,15) 25.4506 155.4667 -0.7186 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 46.4266 143.8499 179.5641 -DE/DX = 0.0 ! ! D25 D(7,2,3,4) -111.2517 -60.6128 6.7079 -DE/DX = 0.0 ! ! D26 D(7,2,3,10) -172.7317 60.04 38.8343 -DE/DX = 0.0 ! ! D27 D(7,2,3,11) 169.2512 176.9536 52.8196 -DE/DX = 0.0 ! ! D28 D(14,2,3,15) -57.0108 79.0618 -179.8958 -DE/DX = 0.0 ! ! D29 D(14,2,3,16) -36.0348 67.445 0.3869 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0158 180.0 179.9995 -DE/DX = 0.0 ! ! D31 D(2,3,4,12) -120.1494 -58.4387 -61.711 -DE/DX = 0.0 ! ! D32 D(2,3,4,13) 27.7497 57.4969 -132.3282 -DE/DX = 0.0 ! ! D33 D(10,3,4,5) 17.2713 58.4387 61.7107 -DE/DX = 0.0 ! ! D34 D(10,3,4,12) -102.8622 180.0 -179.9998 -DE/DX = 0.0 ! ! D35 D(10,3,4,13) 45.0368 -64.0644 109.383 -DE/DX = 0.0 ! ! D36 D(11,3,4,5) 49.4291 -57.4969 132.3276 -DE/DX = 0.0 ! ! D37 D(11,3,4,12) -70.7044 64.0643 -109.3829 -DE/DX = 0.0 ! ! D38 D(11,3,4,13) 77.1947 179.9999 179.9999 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -64.7374 -118.5882 -26.209 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) 93.8549 60.6127 -6.7083 -DE/DX = 0.0 ! ! D41 D(8,4,5,6) -39.628 -155.467 0.7188 -DE/DX = -0.0001 ! ! D42 D(8,4,5,7) 47.1859 -79.0621 179.8959 -DE/DX = -0.0001 ! ! D43 D(9,4,5,6) -176.0327 -143.8502 -179.5641 -DE/DX = 0.0 ! ! D44 D(9,4,5,7) -89.2187 -67.4453 -0.387 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) 34.445 120.7589 -58.335 -DE/DX = 0.0 ! ! D46 D(12,4,5,14) -166.9627 -60.0401 -38.8342 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) -82.4593 3.8453 -72.3206 -DE/DX = 0.0 ! ! D48 D(13,4,5,14) 76.133 -176.9537 -52.8198 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 64.7596 26.2087 118.588 -DE/DX = 0.0 ! ! D50 D(4,5,6,10) 86.8505 58.3351 -120.7591 -DE/DX = 0.0 ! ! D51 D(4,5,6,11) 39.6608 72.3204 -3.8455 -DE/DX = 0.0 ! ! D52 D(4,5,6,15) -34.3927 -0.7186 155.4667 -DE/DX = 0.0 ! ! D53 D(4,5,6,16) 176.0395 179.5641 143.8499 -DE/DX = 0.0 ! ! D54 D(7,5,6,1) 18.3371 6.7079 -60.6128 -DE/DX = 0.0 ! ! D55 D(7,5,6,10) 40.4279 38.8343 60.04 -DE/DX = 0.0 ! ! D56 D(7,5,6,11) -6.7618 52.8196 176.9536 -DE/DX = 0.0 ! ! D57 D(14,5,6,15) 167.0148 -179.8958 79.0618 -DE/DX = 0.0 ! ! D58 D(14,5,6,16) 17.4469 0.3869 67.445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069624 1.206944 0.175908 2 6 0 1.388947 0.000303 -0.415958 3 6 0 1.070582 -1.205868 0.177525 4 6 0 -1.069252 -1.206661 0.180374 5 6 0 -1.390489 -0.000640 -0.411888 6 6 0 -1.070070 1.205969 0.179489 7 1 0 1.276500 -2.123557 -0.340839 8 1 0 1.098472 -1.279676 1.248962 9 1 0 -1.276249 -2.124603 -0.337193 10 1 0 1.274505 2.123955 -0.344043 11 1 0 1.097706 1.282512 1.247092 12 1 0 -1.093760 -1.280917 1.251752 13 1 0 1.564553 -0.000497 -1.477961 14 1 0 -1.569318 -0.001064 -1.473277 15 1 0 -1.093879 1.280468 1.250854 16 1 0 -1.277826 2.123335 -0.338779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381395 0.000000 3 C 2.412812 1.381459 0.000000 4 C 3.224949 2.802698 2.139835 0.000000 5 C 2.802840 2.779439 2.803007 1.381468 0.000000 6 C 2.139697 2.802669 3.224803 2.412630 1.381412 7 H 3.376693 2.128161 1.073898 2.571947 3.409494 8 H 2.708423 2.120066 1.074338 2.417900 3.254117 9 H 4.106775 3.409502 2.572280 1.073938 2.128345 10 H 1.073888 2.127948 3.376587 4.106240 3.408914 11 H 1.074213 2.120050 2.708642 3.468367 3.254198 12 H 3.468014 3.253708 2.417431 1.074229 2.120107 13 H 2.106692 1.076424 2.106552 3.337938 3.141462 14 H 3.338130 3.141538 3.338529 2.106678 1.076349 15 H 2.416953 3.252923 3.466813 2.707830 2.119888 16 H 2.572002 3.409530 4.106724 3.376669 2.128216 6 7 8 9 10 6 C 0.000000 7 H 4.106443 0.000000 8 H 3.467676 1.808672 0.000000 9 H 3.376712 2.552752 2.978102 0.000000 10 H 2.571734 4.247513 3.762094 4.955466 0.000000 11 H 2.417620 3.762286 2.562188 4.444554 1.808588 12 H 2.708305 2.977334 2.192234 1.808275 4.443916 13 H 3.338254 2.425573 3.047891 3.726035 2.425530 14 H 2.106612 3.726403 4.020266 2.426107 3.725347 15 H 1.074216 4.442923 3.370570 3.761604 2.977316 16 H 1.073929 4.955873 4.443894 4.247939 2.552337 11 12 13 14 15 11 H 0.000000 12 H 3.372493 0.000000 13 H 3.047945 4.019632 0.000000 14 H 4.020074 3.047945 3.133875 0.000000 15 H 2.191589 2.561385 4.019274 3.047828 0.000000 16 H 2.977435 3.761994 3.726596 2.425927 1.808644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070141 -1.206215 0.178151 2 6 0 -1.389625 0.000287 -0.413908 3 6 0 -1.069686 1.206597 0.178447 4 6 0 1.070149 1.206138 0.178163 5 6 0 1.389814 -0.000394 -0.413907 6 6 0 1.069556 -1.206492 0.178600 7 1 0 -1.275826 2.124122 -0.340118 8 1 0 -1.095965 1.281007 1.249883 9 1 0 1.276926 2.123676 -0.340210 10 1 0 -1.276320 -2.123391 -0.340996 11 1 0 -1.096699 -1.281181 1.249416 12 1 0 1.096269 1.280967 1.249464 13 1 0 -1.566785 0.000609 -1.475654 14 1 0 1.567090 -0.000656 -1.475557 15 1 0 1.094890 -1.280418 1.249969 16 1 0 1.276017 -2.124262 -0.339468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351100 3.7592464 2.3804321 ********************************************************************** 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 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09241 -1.03910 -0.94470 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66474 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56346 -0.54066 -0.52288 -0.50444 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26439 0.28739 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35699 0.37637 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59317 0.63307 0.84104 0.87177 0.96818 Alpha virt. eigenvalues -- 0.96899 0.98631 1.00490 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08309 1.09476 1.12987 1.16178 1.18654 Alpha virt. eigenvalues -- 1.25691 1.25782 1.31746 1.32587 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37361 1.40833 1.41342 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47397 1.61232 1.78594 Alpha virt. eigenvalues -- 1.84854 1.86669 1.97396 2.11068 2.63477 Alpha virt. eigenvalues -- 2.69587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342319 0.439238 -0.105798 -0.020013 -0.033008 0.081092 2 C 0.439238 5.282040 0.439180 -0.033015 -0.086071 -0.033021 3 C -0.105798 0.439180 5.342207 0.081199 -0.033004 -0.020009 4 C -0.020013 -0.033015 0.081199 5.342090 0.439267 -0.105843 5 C -0.033008 -0.086071 -0.033004 0.439267 5.281992 0.439241 6 C 0.081092 -0.033021 -0.020009 -0.105843 0.439241 5.342261 7 H 0.003246 -0.044223 0.392462 -0.009498 0.000417 0.000120 8 H 0.000913 -0.054321 0.395181 -0.016287 -0.000074 0.000332 9 H 0.000120 0.000417 -0.009483 0.392454 -0.044198 0.003247 10 H 0.392468 -0.044250 0.003248 0.000121 0.000417 -0.009498 11 H 0.395201 -0.054297 0.000909 0.000332 -0.000073 -0.016294 12 H 0.000333 -0.000076 -0.016293 0.395180 -0.054293 0.000903 13 H -0.043463 0.407760 -0.043492 0.000474 -0.000293 0.000475 14 H 0.000473 -0.000293 0.000476 -0.043458 0.407751 -0.043474 15 H -0.016321 -0.000076 0.000335 0.000910 -0.054329 0.395203 16 H -0.009495 0.000417 0.000120 0.003246 -0.044214 0.392471 7 8 9 10 11 12 1 C 0.003246 0.000913 0.000120 0.392468 0.395201 0.000333 2 C -0.044223 -0.054321 0.000417 -0.044250 -0.054297 -0.000076 3 C 0.392462 0.395181 -0.009483 0.003248 0.000909 -0.016293 4 C -0.009498 -0.016287 0.392454 0.000121 0.000332 0.395180 5 C 0.000417 -0.000074 -0.044198 0.000417 -0.000073 -0.054293 6 C 0.000120 0.000332 0.003247 -0.009498 -0.016294 0.000903 7 H 0.468304 -0.023478 -0.000081 -0.000059 -0.000029 0.000227 8 H -0.023478 0.477484 0.000227 -0.000029 0.001744 -0.001577 9 H -0.000081 0.000227 0.468367 -0.000001 -0.000004 -0.023522 10 H -0.000059 -0.000029 -0.000001 0.468322 -0.023476 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.023476 0.477385 -0.000069 12 H 0.000227 -0.001577 -0.023522 -0.000004 -0.000069 0.477484 13 H -0.002370 0.002375 -0.000007 -0.002372 0.002373 -0.000006 14 H -0.000007 -0.000006 -0.002370 -0.000007 -0.000006 0.002374 15 H -0.000004 -0.000069 -0.000029 0.000228 -0.001579 0.001746 16 H -0.000001 -0.000004 -0.000059 -0.000082 0.000226 -0.000029 13 14 15 16 1 C -0.043463 0.000473 -0.016321 -0.009495 2 C 0.407760 -0.000293 -0.000076 0.000417 3 C -0.043492 0.000476 0.000335 0.000120 4 C 0.000474 -0.043458 0.000910 0.003246 5 C -0.000293 0.407751 -0.054329 -0.044214 6 C 0.000475 -0.043474 0.395203 0.392471 7 H -0.002370 -0.000007 -0.000004 -0.000001 8 H 0.002375 -0.000006 -0.000069 -0.000004 9 H -0.000007 -0.002370 -0.000029 -0.000059 10 H -0.002372 -0.000007 0.000228 -0.000082 11 H 0.002373 -0.000006 -0.001579 0.000226 12 H -0.000006 0.002374 0.001746 -0.000029 13 H 0.469775 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469747 0.002375 -0.002367 15 H -0.000006 0.002375 0.477434 -0.023471 16 H -0.000007 -0.002367 -0.023471 0.468282 Mulliken charges: 1 1 C -0.427306 2 C -0.219408 3 C -0.427238 4 C -0.427160 5 C -0.219530 6 C -0.427208 7 H 0.214973 8 H 0.217588 9 H 0.214923 10 H 0.214973 11 H 0.217657 12 H 0.217624 13 H 0.208742 14 H 0.208749 15 H 0.217654 16 H 0.214966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005324 2 C -0.010666 3 C 0.005324 4 C 0.005387 5 C -0.010781 6 C 0.005412 Electronic spatial extent (au): = 587.7528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0002 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7146 ZZ= -36.1437 XY= 0.0015 XZ= -0.0016 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1794 ZZ= 2.7503 XY= 0.0015 XZ= -0.0016 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0005 ZZZ= 1.4127 XYY= 0.0035 XXY= 0.0030 XXZ= -2.2485 XZZ= -0.0035 YZZ= -0.0011 YYZ= -1.4201 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1237 YYYY= -307.7555 ZZZZ= -89.1408 XXXY= 0.0113 XXXZ= -0.0096 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= -0.0047 ZZZY= -0.0003 XXYY= -116.4570 XXZZ= -75.9933 YYZZ= -68.2317 XXYZ= 0.0022 YYXZ= -0.0010 ZZXY= 0.0042 N-N= 2.288396508698D+02 E-N=-9.960252175895D+02 KE= 2.312140753652D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|AM2912|24-Jan-2015| 0||# opt=qst3 freq hf/3-21g geom=connectivity||Boat_TS_QST3||0,1|C,1.0 69623758,1.2069435302,0.1759079606|C,1.3889468939,0.0003033716,-0.4159 579442|C,1.0705816167,-1.2058680223,0.177525358|C,-1.0692518177,-1.206 6605314,0.1803736041|C,-1.3904887045,-0.0006397233,-0.4118876211|C,-1. 0700699279,1.2059694844,0.1794889503|H,1.2764996529,-2.1235569825,-0.3 408386759|H,1.0984720191,-1.2796757115,1.248962056|H,-1.2762494945,-2. 1246032903,-0.3371932373|H,1.2745053698,2.1239546334,-0.3440425754|H,1 .0977059666,1.2825118686,1.2470915494|H,-1.0937598547,-1.2809167999,1. 2517524867|H,1.5645531745,-0.0004972199,-1.4779612738|H,-1.5693184691, -0.0010636104,-1.4732771533|H,-1.0938793434,1.2804680626,1.2508537129| H,-1.2778259397,2.1233347307,-0.338778707||Version=EM64W-G09RevD.01|St ate=1-A|HF=-231.6028024|RMSD=7.461e-009|RMSF=3.049e-005|Dipole=0.00027 31,0.0001041,0.0623533|Quadrupole=-4.4085553,2.3638139,2.0447414,-0.00 28145,0.0106322,-0.0005273|PG=C01 [X(C6H10)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 24 13:23:13 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" ------------ Boat_TS_QST3 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.069623758,1.2069435302,0.1759079606 C,0,1.3889468939,0.0003033716,-0.4159579442 C,0,1.0705816167,-1.2058680223,0.177525358 C,0,-1.0692518177,-1.2066605314,0.1803736041 C,0,-1.3904887045,-0.0006397233,-0.4118876211 C,0,-1.0700699279,1.2059694844,0.1794889503 H,0,1.2764996529,-2.1235569825,-0.3408386759 H,0,1.0984720191,-1.2796757115,1.248962056 H,0,-1.2762494945,-2.1246032903,-0.3371932373 H,0,1.2745053698,2.1239546334,-0.3440425754 H,0,1.0977059666,1.2825118686,1.2470915494 H,0,-1.0937598547,-1.2809167999,1.2517524867 H,0,1.5645531745,-0.0004972199,-1.4779612738 H,0,-1.5693184691,-0.0010636104,-1.4732771533 H,0,-1.0938793434,1.2804680626,1.2508537129 H,0,-1.2778259397,2.1233347307,-0.338778707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.7084 calculate D2E/DX2 analytically ! ! R4 R(1,9) 4.1068 calculate D2E/DX2 analytically ! ! R5 R(1,12) 3.468 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.1067 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.1282 calculate D2E/DX2 analytically ! ! R9 R(2,14) 3.1415 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R11 R(3,10) 3.3766 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.7086 calculate D2E/DX2 analytically ! ! R13 R(3,15) 3.4668 calculate D2E/DX2 analytically ! ! R14 R(3,16) 4.1067 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.4179 calculate D2E/DX2 analytically ! ! R17 R(4,9) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(4,12) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,13) 3.3379 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,7) 3.4095 calculate D2E/DX2 analytically ! ! R22 R(5,14) 1.0763 calculate D2E/DX2 analytically ! ! R23 R(6,10) 2.5717 calculate D2E/DX2 analytically ! ! R24 R(6,11) 2.4176 calculate D2E/DX2 analytically ! ! R25 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R26 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3842 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 50.6044 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 50.9429 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 69.5429 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 26.9621 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 51.3431 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 103.6497 calculate D2E/DX2 analytically ! ! A8 A(8,1,9) 46.4322 calculate D2E/DX2 analytically ! ! A9 A(12,1,13) 88.7929 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 121.6898 calculate D2E/DX2 analytically ! ! A11 A(1,2,7) 147.6067 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 85.8083 calculate D2E/DX2 analytically ! ! A13 A(3,2,7) 26.0135 calculate D2E/DX2 analytically ! ! A14 A(3,2,14) 85.825 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 103.3766 calculate D2E/DX2 analytically ! ! A16 A(2,3,10) 19.729 calculate D2E/DX2 analytically ! ! A17 A(2,3,11) 50.5961 calculate D2E/DX2 analytically ! ! A18 A(2,3,15) 69.5559 calculate D2E/DX2 analytically ! ! A19 A(2,3,16) 50.9473 calculate D2E/DX2 analytically ! ! A20 A(4,3,10) 93.4952 calculate D2E/DX2 analytically ! ! A21 A(4,3,11) 90.5631 calculate D2E/DX2 analytically ! ! A22 A(10,3,11) 32.2671 calculate D2E/DX2 analytically ! ! A23 A(15,3,16) 25.9077 calculate D2E/DX2 analytically ! ! A24 A(3,4,5) 103.3936 calculate D2E/DX2 analytically ! ! A25 A(3,4,12) 91.3848 calculate D2E/DX2 analytically ! ! A26 A(3,4,13) 37.8289 calculate D2E/DX2 analytically ! ! A27 A(5,4,8) 115.1069 calculate D2E/DX2 analytically ! ! A28 A(5,4,9) 119.6538 calculate D2E/DX2 analytically ! ! A29 A(5,4,12) 118.8568 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 69.82 calculate D2E/DX2 analytically ! ! A31 A(8,4,9) 111.0991 calculate D2E/DX2 analytically ! ! A32 A(12,4,13) 122.58 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 121.6724 calculate D2E/DX2 analytically ! ! A34 A(4,5,7) 42.7435 calculate D2E/DX2 analytically ! ! A35 A(4,5,14) 117.4549 calculate D2E/DX2 analytically ! ! A36 A(6,5,7) 110.7016 calculate D2E/DX2 analytically ! ! A37 A(6,5,14) 117.4534 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 103.3931 calculate D2E/DX2 analytically ! ! A39 A(1,6,10) 24.1926 calculate D2E/DX2 analytically ! ! A40 A(1,6,11) 26.3717 calculate D2E/DX2 analytically ! ! A41 A(5,6,10) 115.8552 calculate D2E/DX2 analytically ! ! A42 A(5,6,11) 115.1302 calculate D2E/DX2 analytically ! ! A43 A(5,6,15) 118.8419 calculate D2E/DX2 analytically ! ! A44 A(5,6,16) 119.6471 calculate D2E/DX2 analytically ! ! A45 A(10,6,11) 42.3655 calculate D2E/DX2 analytically ! ! A46 A(15,6,16) 114.6945 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7453 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 17.7253 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 14.7284 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 17.9894 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -46.4477 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) -43.1867 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -25.4665 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,14) 57.0041 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,3) -158.6017 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,14) -76.1311 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,5) -0.0283 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,10) -124.3552 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,11) 120.1396 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,5) -49.4568 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,10) -173.7837 calculate D2E/DX2 analytically ! ! D16 D(12,1,6,11) 70.7111 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,5) 27.7157 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,10) -96.6111 calculate D2E/DX2 analytically ! ! D19 D(13,1,6,11) 147.8836 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,4) 64.7639 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,10) 3.2839 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,11) -14.7332 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,15) 25.4506 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 46.4266 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,4) -111.2517 calculate D2E/DX2 analytically ! ! D26 D(7,2,3,10) -172.7317 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,11) 169.2512 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,15) -57.0108 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,16) -36.0348 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -0.0158 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,12) -120.1494 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,13) 27.7497 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,5) 17.2713 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,12) -102.8622 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,13) 45.0368 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,5) 49.4291 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,12) -70.7044 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,13) 77.1947 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -64.7374 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,14) 93.8549 calculate D2E/DX2 analytically ! ! D41 D(8,4,5,6) -39.628 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,7) 47.1859 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,6) -176.0327 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,7) -89.2187 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,6) 34.445 calculate D2E/DX2 analytically ! ! D46 D(12,4,5,14) -166.9627 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) -82.4593 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,14) 76.133 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) 64.7596 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,10) 86.8505 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,11) 39.6608 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,15) -34.3927 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,16) 176.0395 calculate D2E/DX2 analytically ! ! D54 D(7,5,6,1) 18.3371 calculate D2E/DX2 analytically ! ! D55 D(7,5,6,10) 40.4279 calculate D2E/DX2 analytically ! ! D56 D(7,5,6,11) -6.7618 calculate D2E/DX2 analytically ! ! D57 D(14,5,6,15) 167.0148 calculate D2E/DX2 analytically ! ! D58 D(14,5,6,16) 17.4469 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069624 1.206944 0.175908 2 6 0 1.388947 0.000303 -0.415958 3 6 0 1.070582 -1.205868 0.177525 4 6 0 -1.069252 -1.206661 0.180374 5 6 0 -1.390489 -0.000640 -0.411888 6 6 0 -1.070070 1.205969 0.179489 7 1 0 1.276500 -2.123557 -0.340839 8 1 0 1.098472 -1.279676 1.248962 9 1 0 -1.276249 -2.124603 -0.337193 10 1 0 1.274505 2.123955 -0.344043 11 1 0 1.097706 1.282512 1.247092 12 1 0 -1.093760 -1.280917 1.251752 13 1 0 1.564553 -0.000497 -1.477961 14 1 0 -1.569318 -0.001064 -1.473277 15 1 0 -1.093879 1.280468 1.250854 16 1 0 -1.277826 2.123335 -0.338779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381395 0.000000 3 C 2.412812 1.381459 0.000000 4 C 3.224949 2.802698 2.139835 0.000000 5 C 2.802840 2.779439 2.803007 1.381468 0.000000 6 C 2.139697 2.802669 3.224803 2.412630 1.381412 7 H 3.376693 2.128161 1.073898 2.571947 3.409494 8 H 2.708423 2.120066 1.074338 2.417900 3.254117 9 H 4.106775 3.409502 2.572280 1.073938 2.128345 10 H 1.073888 2.127948 3.376587 4.106240 3.408914 11 H 1.074213 2.120050 2.708642 3.468367 3.254198 12 H 3.468014 3.253708 2.417431 1.074229 2.120107 13 H 2.106692 1.076424 2.106552 3.337938 3.141462 14 H 3.338130 3.141538 3.338529 2.106678 1.076349 15 H 2.416953 3.252923 3.466813 2.707830 2.119888 16 H 2.572002 3.409530 4.106724 3.376669 2.128216 6 7 8 9 10 6 C 0.000000 7 H 4.106443 0.000000 8 H 3.467676 1.808672 0.000000 9 H 3.376712 2.552752 2.978102 0.000000 10 H 2.571734 4.247513 3.762094 4.955466 0.000000 11 H 2.417620 3.762286 2.562188 4.444554 1.808588 12 H 2.708305 2.977334 2.192234 1.808275 4.443916 13 H 3.338254 2.425573 3.047891 3.726035 2.425530 14 H 2.106612 3.726403 4.020266 2.426107 3.725347 15 H 1.074216 4.442923 3.370570 3.761604 2.977316 16 H 1.073929 4.955873 4.443894 4.247939 2.552337 11 12 13 14 15 11 H 0.000000 12 H 3.372493 0.000000 13 H 3.047945 4.019632 0.000000 14 H 4.020074 3.047945 3.133875 0.000000 15 H 2.191589 2.561385 4.019274 3.047828 0.000000 16 H 2.977435 3.761994 3.726596 2.425927 1.808644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070141 -1.206215 0.178151 2 6 0 -1.389625 0.000287 -0.413908 3 6 0 -1.069686 1.206597 0.178447 4 6 0 1.070149 1.206138 0.178163 5 6 0 1.389814 -0.000394 -0.413907 6 6 0 1.069556 -1.206492 0.178600 7 1 0 -1.275826 2.124122 -0.340118 8 1 0 -1.095965 1.281007 1.249883 9 1 0 1.276926 2.123676 -0.340210 10 1 0 -1.276320 -2.123391 -0.340996 11 1 0 -1.096699 -1.281181 1.249416 12 1 0 1.096269 1.280967 1.249464 13 1 0 -1.566785 0.000609 -1.475654 14 1 0 1.567090 -0.000656 -1.475557 15 1 0 1.094890 -1.280418 1.249969 16 1 0 1.276017 -2.124262 -0.339468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351100 3.7592464 2.3804321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8396508698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802358 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. 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= 8.22D-03 6.12D-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= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.30D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-14 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 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 canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.63D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09241 -1.03910 -0.94470 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66474 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56346 -0.54066 -0.52288 -0.50444 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26439 0.28739 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35699 0.37637 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59317 0.63307 0.84104 0.87177 0.96818 Alpha virt. eigenvalues -- 0.96899 0.98631 1.00490 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08309 1.09476 1.12987 1.16178 1.18654 Alpha virt. eigenvalues -- 1.25691 1.25782 1.31746 1.32587 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37361 1.40833 1.41342 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47397 1.61232 1.78594 Alpha virt. eigenvalues -- 1.84854 1.86669 1.97396 2.11068 2.63477 Alpha virt. eigenvalues -- 2.69587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342319 0.439238 -0.105798 -0.020013 -0.033008 0.081092 2 C 0.439238 5.282040 0.439180 -0.033015 -0.086071 -0.033021 3 C -0.105798 0.439180 5.342207 0.081199 -0.033004 -0.020009 4 C -0.020013 -0.033015 0.081199 5.342090 0.439267 -0.105843 5 C -0.033008 -0.086071 -0.033004 0.439267 5.281992 0.439241 6 C 0.081092 -0.033021 -0.020009 -0.105843 0.439241 5.342261 7 H 0.003246 -0.044223 0.392462 -0.009498 0.000417 0.000120 8 H 0.000913 -0.054321 0.395181 -0.016287 -0.000074 0.000332 9 H 0.000120 0.000417 -0.009483 0.392454 -0.044198 0.003247 10 H 0.392468 -0.044250 0.003248 0.000121 0.000417 -0.009498 11 H 0.395201 -0.054297 0.000909 0.000332 -0.000073 -0.016294 12 H 0.000333 -0.000076 -0.016293 0.395180 -0.054293 0.000903 13 H -0.043463 0.407760 -0.043492 0.000474 -0.000293 0.000475 14 H 0.000473 -0.000293 0.000476 -0.043458 0.407751 -0.043474 15 H -0.016321 -0.000076 0.000335 0.000910 -0.054329 0.395203 16 H -0.009495 0.000417 0.000120 0.003246 -0.044214 0.392471 7 8 9 10 11 12 1 C 0.003246 0.000913 0.000120 0.392468 0.395201 0.000333 2 C -0.044223 -0.054321 0.000417 -0.044250 -0.054297 -0.000076 3 C 0.392462 0.395181 -0.009483 0.003248 0.000909 -0.016293 4 C -0.009498 -0.016287 0.392454 0.000121 0.000332 0.395180 5 C 0.000417 -0.000074 -0.044198 0.000417 -0.000073 -0.054293 6 C 0.000120 0.000332 0.003247 -0.009498 -0.016294 0.000903 7 H 0.468304 -0.023478 -0.000081 -0.000059 -0.000029 0.000227 8 H -0.023478 0.477484 0.000227 -0.000029 0.001744 -0.001577 9 H -0.000081 0.000227 0.468367 -0.000001 -0.000004 -0.023522 10 H -0.000059 -0.000029 -0.000001 0.468322 -0.023476 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.023476 0.477385 -0.000069 12 H 0.000227 -0.001577 -0.023522 -0.000004 -0.000069 0.477484 13 H -0.002370 0.002375 -0.000007 -0.002372 0.002373 -0.000006 14 H -0.000007 -0.000006 -0.002370 -0.000007 -0.000006 0.002374 15 H -0.000004 -0.000069 -0.000029 0.000228 -0.001579 0.001746 16 H -0.000001 -0.000004 -0.000059 -0.000082 0.000226 -0.000029 13 14 15 16 1 C -0.043463 0.000473 -0.016321 -0.009495 2 C 0.407760 -0.000293 -0.000076 0.000417 3 C -0.043492 0.000476 0.000335 0.000120 4 C 0.000474 -0.043458 0.000910 0.003246 5 C -0.000293 0.407751 -0.054329 -0.044214 6 C 0.000475 -0.043474 0.395203 0.392471 7 H -0.002370 -0.000007 -0.000004 -0.000001 8 H 0.002375 -0.000006 -0.000069 -0.000004 9 H -0.000007 -0.002370 -0.000029 -0.000059 10 H -0.002372 -0.000007 0.000228 -0.000082 11 H 0.002373 -0.000006 -0.001579 0.000226 12 H -0.000006 0.002374 0.001746 -0.000029 13 H 0.469775 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469747 0.002375 -0.002367 15 H -0.000006 0.002375 0.477434 -0.023471 16 H -0.000007 -0.002367 -0.023471 0.468282 Mulliken charges: 1 1 C -0.427306 2 C -0.219408 3 C -0.427238 4 C -0.427160 5 C -0.219530 6 C -0.427208 7 H 0.214973 8 H 0.217588 9 H 0.214923 10 H 0.214973 11 H 0.217657 12 H 0.217624 13 H 0.208742 14 H 0.208749 15 H 0.217654 16 H 0.214966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005324 2 C -0.010666 3 C 0.005324 4 C 0.005387 5 C -0.010781 6 C 0.005412 APT charges: 1 1 C 0.064254 2 C -0.168866 3 C 0.064412 4 C 0.064481 5 C -0.169042 6 C 0.064420 7 H 0.004955 8 H 0.003653 9 H 0.004900 10 H 0.004958 11 H 0.003730 12 H 0.003647 13 H 0.022867 14 H 0.022925 15 H 0.003710 16 H 0.004996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072942 2 C -0.145999 3 C 0.073020 4 C 0.073028 5 C -0.146117 6 C 0.073126 Electronic spatial extent (au): = 587.7528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0002 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7146 ZZ= -36.1437 XY= 0.0015 XZ= -0.0016 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1794 ZZ= 2.7503 XY= 0.0015 XZ= -0.0016 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0005 ZZZ= 1.4127 XYY= 0.0035 XXY= 0.0030 XXZ= -2.2485 XZZ= -0.0035 YZZ= -0.0011 YYZ= -1.4201 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1237 YYYY= -307.7555 ZZZZ= -89.1408 XXXY= 0.0113 XXXZ= -0.0096 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= -0.0047 ZZZY= -0.0003 XXYY= -116.4570 XXZZ= -75.9933 YYZZ= -68.2317 XXYZ= 0.0022 YYXZ= -0.0010 ZZXY= 0.0042 N-N= 2.288396508698D+02 E-N=-9.960252177864D+02 KE= 2.312140754237D+02 Exact polarizability: 63.737 0.003 74.230 -0.005 0.001 50.333 Approx polarizability: 59.553 0.003 74.150 -0.007 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0587 -4.8707 -3.8717 -2.7282 -0.0010 -0.0009 Low frequencies --- -0.0008 155.1796 382.1220 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2507641 1.1580423 0.3272378 Diagonal vibrational hyperpolarizability: 0.0258987 -0.0002296 -0.5206837 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 -- -840.0587 155.1795 382.1220 Red. masses -- 8.4545 2.2247 5.3892 Frc consts -- 3.5153 0.0316 0.4636 IR Inten -- 1.6245 0.0000 0.0608 Raman Activ -- 27.0083 0.1939 42.0068 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.28 0.01 0.00 7 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 8 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 9 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 10 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 11 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 13 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 14 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 15 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.07 0.00 0.00 16 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2570 441.9172 459.3157 Red. masses -- 4.5466 2.1414 2.1536 Frc consts -- 0.4185 0.2464 0.2677 IR Inten -- 0.0000 12.2550 0.0080 Raman Activ -- 21.0731 18.1577 1.7759 Depolar (P) -- 0.7500 0.7500 0.1189 Depolar (U) -- 0.8571 0.8571 0.2125 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.16 0.00 -0.01 0.13 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.11 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.15 8 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.17 -0.22 0.06 9 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.12 10 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.15 11 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.17 0.22 0.06 12 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.19 0.06 13 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.46 0.00 -0.18 14 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.48 0.00 -0.17 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.19 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.12 7 8 9 A A A Frequencies -- 459.7349 494.2381 858.4909 Red. masses -- 1.7185 1.8146 1.4367 Frc consts -- 0.2140 0.2612 0.6239 IR Inten -- 2.7381 0.0414 0.1283 Raman Activ -- 0.6576 8.2100 5.1395 Depolar (P) -- 0.7444 0.1991 0.7298 Depolar (U) -- 0.8535 0.3322 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.03 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 2 6 -0.03 0.00 -0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 -0.08 0.03 -0.05 0.08 -0.02 0.00 0.03 -0.01 4 6 0.01 0.09 -0.03 0.05 0.09 -0.02 0.00 0.03 -0.02 5 6 -0.02 0.00 0.13 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 -0.04 -0.01 7 1 -0.04 0.04 0.27 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.10 -0.35 0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 9 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 10 1 -0.04 -0.04 0.27 0.01 0.03 -0.25 -0.38 -0.03 0.12 11 1 0.10 0.35 0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 12 1 0.08 0.37 -0.05 0.12 0.32 -0.04 -0.21 -0.08 -0.01 13 1 -0.15 0.00 -0.09 0.31 0.00 0.04 -0.23 0.00 0.07 14 1 -0.11 0.00 0.11 -0.32 0.00 0.04 0.23 0.00 0.07 15 1 0.08 -0.37 -0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.5893 872.0804 886.0176 Red. masses -- 1.2600 1.4576 1.0884 Frc consts -- 0.5562 0.6531 0.5034 IR Inten -- 16.0068 71.8864 7.3188 Raman Activ -- 1.1411 6.2446 0.6172 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 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 0.01 0.02 -0.04 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 0.01 0.02 0.04 7 1 0.30 0.06 0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 0.19 -0.18 -0.02 9 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 0.36 0.07 0.20 10 1 -0.29 0.06 -0.04 -0.39 0.01 0.04 0.36 0.07 -0.20 11 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 -0.19 -0.18 0.01 12 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 -0.19 -0.18 -0.02 13 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 14 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 -0.09 0.00 15 1 0.37 -0.12 0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 16 1 0.29 0.06 -0.04 -0.37 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2637 1085.2556 1105.8406 Red. masses -- 1.2297 1.0423 1.8280 Frc consts -- 0.6976 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6526 Raman Activ -- 0.7814 3.8365 7.1581 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 7 1 -0.27 0.11 0.19 0.25 0.15 0.14 -0.18 0.20 0.23 8 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 9 1 -0.27 -0.11 -0.19 0.25 -0.16 -0.15 0.18 0.20 0.23 10 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 11 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 13 1 0.00 -0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 14 1 0.00 0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 15 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 0.09 0.07 0.01 16 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 16 17 18 A A A Frequencies -- 1119.3494 1131.1501 1160.7370 Red. masses -- 1.0766 1.9132 1.2599 Frc consts -- 0.7948 1.4423 1.0001 IR Inten -- 0.2044 26.4502 0.1558 Raman Activ -- 0.0001 0.1135 19.2978 Depolar (P) -- 0.6441 0.7496 0.3205 Depolar (U) -- 0.7835 0.8569 0.4855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 8 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 9 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.35 0.20 0.10 10 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 11 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 13 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 14 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.12 0.00 0.00 15 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 16 1 -0.19 -0.16 0.15 -0.05 -0.32 0.27 -0.35 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5818 1188.3339 1198.2387 Red. masses -- 1.2213 1.2185 1.2363 Frc consts -- 0.9726 1.0138 1.0459 IR Inten -- 31.5010 0.0003 0.0003 Raman Activ -- 2.9717 5.3988 6.9307 Depolar (P) -- 0.7496 0.1490 0.7500 Depolar (U) -- 0.8569 0.2594 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 -0.07 0.01 0.00 2 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 0.35 0.07 -0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 8 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 9 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 10 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 11 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 12 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 13 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 0.02 0.00 14 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 15 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 0.37 0.02 0.00 16 1 0.35 0.07 0.02 0.03 0.05 -0.02 0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.6033 1396.6036 1403.1457 Red. masses -- 1.2704 1.4486 2.0931 Frc consts -- 1.1115 1.6647 2.4280 IR Inten -- 20.4090 3.5391 2.1029 Raman Activ -- 3.2494 7.0458 2.6157 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 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.42 0.07 9 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 10 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 11 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 12 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 13 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 14 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7133 1423.6269 1583.0349 Red. masses -- 1.8757 1.3468 1.3350 Frc consts -- 2.2212 1.6082 1.9712 IR Inten -- 0.1056 0.0001 10.4115 Raman Activ -- 9.9380 8.8419 0.0179 Depolar (P) -- 0.0500 0.7499 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 7 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 8 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 9 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 10 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 11 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 12 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 13 1 0.02 -0.01 0.17 0.00 -0.63 0.00 0.00 -0.49 0.00 14 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 15 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7650 1671.4545 1687.1077 Red. masses -- 1.1982 1.2691 1.4222 Frc consts -- 1.8067 2.0890 2.3851 IR Inten -- 0.0001 0.5776 2.3993 Raman Activ -- 9.3215 3.5434 19.8353 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 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.08 0.01 3 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.03 0.00 4 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.03 0.00 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.08 0.01 6 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 0.02 -0.04 8 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.04 -0.10 0.01 9 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 0.02 -0.04 10 1 0.03 -0.19 0.31 0.03 -0.16 0.33 -0.04 -0.15 0.41 11 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.46 -0.08 12 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.04 -0.10 0.01 13 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.20 0.02 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.20 0.02 15 1 -0.05 0.26 0.03 -0.04 0.32 0.06 0.11 -0.46 -0.08 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.04 -0.15 0.41 31 32 33 A A A Frequencies -- 1687.2093 1747.6381 3301.9484 Red. masses -- 1.3041 2.8553 1.0713 Frc consts -- 2.1873 5.1381 6.8817 IR Inten -- 6.1316 0.0000 0.5631 Raman Activ -- 14.1270 22.1848 21.0835 Depolar (P) -- 0.7500 0.7500 0.7487 Depolar (U) -- 0.8571 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.02 0.12 -0.03 0.00 0.02 0.00 2 6 0.01 0.05 0.02 0.00 -0.22 0.00 -0.01 0.00 -0.05 3 6 0.00 -0.09 -0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 4 6 0.00 -0.09 -0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 5 6 -0.02 0.05 0.02 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 0.01 0.01 -0.02 -0.02 -0.12 0.03 0.00 -0.02 0.00 7 1 -0.02 0.17 0.42 0.01 0.00 -0.20 -0.05 0.24 -0.15 8 1 -0.10 0.44 -0.08 0.01 -0.30 0.08 0.00 0.01 0.23 9 1 0.02 0.17 0.42 0.01 0.00 0.20 -0.05 -0.23 0.14 10 1 0.04 -0.10 0.15 -0.01 0.00 0.20 -0.04 -0.19 -0.11 11 1 -0.01 -0.11 -0.03 -0.01 -0.30 -0.08 0.00 -0.01 0.15 12 1 0.10 0.45 -0.08 0.01 0.30 -0.08 0.00 -0.01 -0.21 13 1 0.00 -0.12 0.03 0.00 0.38 0.00 0.10 0.00 0.57 14 1 0.00 -0.12 0.03 0.00 -0.38 0.00 0.09 0.00 -0.50 15 1 0.01 -0.11 -0.03 -0.01 0.30 0.07 0.00 0.01 -0.15 16 1 -0.04 -0.10 0.16 -0.01 0.00 -0.20 -0.04 0.18 0.11 34 35 36 A A A Frequencies -- 3302.9076 3307.1909 3308.9424 Red. masses -- 1.0592 1.0814 1.0751 Frc consts -- 6.8079 6.9689 6.9356 IR Inten -- 0.0545 27.3683 30.9376 Raman Activ -- 26.8762 76.8798 3.0174 Depolar (P) -- 0.7489 0.6953 0.7495 Depolar (U) -- 0.8564 0.8203 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.02 0.02 2 6 0.00 0.00 -0.01 0.01 0.00 0.06 -0.01 0.00 -0.03 3 6 0.00 0.03 0.02 0.00 0.01 -0.01 0.00 0.02 0.02 4 6 0.00 -0.02 -0.02 0.00 0.02 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.01 -0.01 0.00 0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 0.02 0.00 -0.02 0.00 0.00 0.02 -0.02 7 1 0.05 -0.25 0.15 0.03 -0.12 0.07 0.04 -0.19 0.11 8 1 0.00 -0.02 -0.39 0.00 0.00 -0.01 0.00 -0.02 -0.36 9 1 0.05 0.24 -0.14 -0.04 -0.18 0.11 0.03 0.13 -0.08 10 1 -0.06 -0.27 -0.16 0.03 0.12 0.07 0.04 0.19 0.11 11 1 0.00 -0.02 0.40 0.00 0.00 -0.01 0.00 0.02 -0.36 12 1 0.00 0.02 0.38 0.00 -0.01 -0.11 0.00 0.02 0.32 13 1 0.01 0.00 0.06 -0.11 0.00 -0.66 0.06 0.00 0.33 14 1 0.01 0.00 -0.06 0.11 0.00 -0.62 0.08 0.00 -0.48 15 1 0.00 0.02 -0.40 0.00 0.01 -0.11 0.00 -0.02 0.36 16 1 -0.06 0.27 0.17 -0.04 0.18 0.11 0.03 -0.16 -0.10 37 38 39 A A A Frequencies -- 3317.5736 3324.6795 3379.8798 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8460 6.9310 7.5047 IR Inten -- 30.8500 1.2109 0.0051 Raman Activ -- 0.4742 360.9397 23.6380 Depolar (P) -- 0.3695 0.0784 0.7498 Depolar (U) -- 0.5396 0.1455 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 -0.03 -0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.01 -0.03 0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 0.28 -0.17 0.05 -0.25 0.15 0.07 -0.36 0.20 8 1 0.00 0.02 0.36 0.00 -0.02 -0.35 0.00 0.03 0.31 9 1 0.06 0.30 -0.18 -0.05 -0.26 0.15 0.07 0.35 -0.20 10 1 0.06 0.28 0.17 0.06 0.27 0.16 -0.07 -0.32 -0.18 11 1 0.00 0.02 -0.36 0.00 0.02 -0.37 0.00 0.02 -0.29 12 1 0.00 0.02 0.38 0.00 -0.02 -0.36 0.00 -0.03 -0.32 13 1 0.00 0.00 0.00 0.04 0.00 0.21 0.00 0.00 0.01 14 1 0.00 0.00 -0.01 -0.04 0.00 0.22 0.00 0.00 -0.01 15 1 0.00 0.02 -0.35 0.00 0.02 -0.37 0.00 -0.02 0.29 16 1 -0.06 0.28 0.17 -0.06 0.27 0.16 -0.07 0.32 0.18 40 41 42 A A A Frequencies -- 3383.9833 3396.9080 3403.7358 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5214 7.5734 7.6033 IR Inten -- 1.5852 12.6412 40.0072 Raman Activ -- 35.9547 92.0503 98.0061 Depolar (P) -- 0.7499 0.7497 0.6025 Depolar (U) -- 0.8571 0.8569 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.00 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 0.32 -0.18 -0.07 0.32 -0.18 -0.06 0.29 -0.16 8 1 0.00 -0.03 -0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.33 9 1 -0.06 -0.31 0.17 0.07 0.32 -0.18 0.06 0.29 -0.16 10 1 -0.07 -0.34 -0.19 0.07 0.31 0.17 -0.07 -0.31 -0.17 11 1 0.00 0.03 -0.31 0.00 -0.03 0.33 0.00 0.03 -0.35 12 1 0.00 0.03 0.28 0.00 -0.03 -0.35 0.00 -0.03 -0.33 13 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 14 1 -0.03 0.00 0.15 0.00 0.00 -0.01 0.02 0.00 -0.13 15 1 0.00 -0.03 0.32 0.00 -0.03 0.32 0.00 0.03 -0.35 16 1 -0.07 0.34 0.19 -0.07 0.30 0.17 0.07 -0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94872 480.08058 758.15698 X 1.00000 0.00012 0.00000 Y -0.00012 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11424 Rotational constants (GHZ): 4.53511 3.75925 2.38043 1 imaginary frequencies ignored. Zero-point vibrational energy 398753.3 (Joules/Mol) 95.30432 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.27 549.79 568.69 635.82 660.85 (Kelvin) 661.46 711.10 1235.18 1245.39 1254.73 1274.78 1411.82 1561.44 1591.06 1610.49 1627.47 1670.04 1672.69 1709.75 1724.00 1753.30 2009.40 2018.81 2039.77 2048.28 2277.63 2301.70 2404.85 2427.37 2427.51 2514.46 4750.76 4752.14 4758.30 4760.82 4773.24 4783.47 4862.89 4868.79 4887.39 4897.21 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157506 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445296 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.559 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.059 15.598 8.941 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 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 0.256734D-56 -56.590517 -130.304481 Total V=0 0.185334D+14 13.267954 30.550594 Vib (Bot) 0.644747D-69 -69.190611 -159.317269 Vib (Bot) 1 0.130469D+01 0.115507 0.265965 Vib (Bot) 2 0.472459D+00 -0.325636 -0.749805 Vib (Bot) 3 0.452498D+00 -0.344383 -0.792972 Vib (Bot) 4 0.390587D+00 -0.408282 -0.940105 Vib (Bot) 5 0.370517D+00 -0.431192 -0.992856 Vib (Bot) 6 0.370051D+00 -0.431738 -0.994114 Vib (Bot) 7 0.334235D+00 -0.475948 -1.095911 Vib (V=0) 0.465437D+01 0.667860 1.537806 Vib (V=0) 1 0.189722D+01 0.278117 0.640388 Vib (V=0) 2 0.118791D+01 0.074783 0.172194 Vib (V=0) 3 0.117435D+01 0.069799 0.160719 Vib (V=0) 4 0.113447D+01 0.054795 0.126170 Vib (V=0) 5 0.112232D+01 0.050117 0.115398 Vib (V=0) 6 0.112204D+01 0.050010 0.115151 Vib (V=0) 7 0.110143D+01 0.041955 0.096606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136237D+06 5.134297 11.822155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023542 0.000002443 -0.000047296 2 6 0.000042924 -0.000073358 -0.000056509 3 6 -0.000004239 0.000039154 0.000078878 4 6 -0.000009152 -0.000046217 0.000032465 5 6 0.000006952 -0.000026196 0.000008151 6 6 -0.000004746 -0.000007816 0.000018520 7 1 0.000006957 -0.000022588 -0.000009194 8 1 -0.000011689 -0.000010264 -0.000062794 9 1 0.000020264 0.000018915 -0.000051037 10 1 0.000016175 0.000043147 0.000003722 11 1 -0.000005321 0.000001357 0.000021008 12 1 -0.000006454 0.000035453 0.000022952 13 1 -0.000014811 0.000022898 0.000035063 14 1 -0.000026740 -0.000003806 -0.000008761 15 1 -0.000049806 0.000024915 0.000018092 16 1 0.000016144 0.000001964 -0.000003259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078878 RMS 0.000030485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079506 RMS 0.000019505 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 --- -0.07599 0.00244 0.00793 0.00856 0.00968 Eigenvalues --- 0.01043 0.01340 0.01581 0.01877 0.02268 Eigenvalues --- 0.02941 0.02999 0.03388 0.03571 0.03920 Eigenvalues --- 0.04497 0.04837 0.05996 0.06405 0.06768 Eigenvalues --- 0.08652 0.09016 0.09974 0.12648 0.12788 Eigenvalues --- 0.13524 0.14534 0.16333 0.21854 0.25951 Eigenvalues --- 0.29131 0.30751 0.32407 0.34435 0.36633 Eigenvalues --- 0.39246 0.41231 0.60932 0.62889 0.75439 Eigenvalues --- 0.93867 2.04320 Eigenvectors required to have negative eigenvalues: R10 R2 D21 R15 R7 1 -0.50286 0.49358 0.18940 0.16672 0.16415 R23 R1 R20 D43 D22 1 0.16357 -0.15886 -0.15455 -0.12514 0.11683 Angle between quadratic step and forces= 72.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031395 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00003 0.00000 0.00009 0.00009 2.61055 R2 4.04344 0.00002 0.00000 0.00054 0.00054 4.04398 R3 5.11818 -0.00001 0.00000 0.00001 0.00001 5.11819 R4 7.76068 -0.00001 0.00000 -0.00026 -0.00026 7.76042 R5 6.55360 0.00001 0.00000 -0.00004 -0.00004 6.55355 R6 3.98107 -0.00004 0.00000 -0.00013 -0.00013 3.98094 R7 2.61058 0.00000 0.00000 -0.00003 -0.00003 2.61055 R8 4.02164 0.00002 0.00000 0.00001 0.00001 4.02165 R9 5.93665 0.00001 0.00000 0.00029 0.00029 5.93694 R10 4.04370 -0.00001 0.00000 0.00028 0.00028 4.04398 R11 6.38082 0.00003 0.00000 0.00023 0.00023 6.38105 R12 5.11859 0.00000 0.00000 -0.00040 -0.00040 5.11819 R13 6.55133 0.00002 0.00000 0.00223 0.00223 6.55355 R14 7.76058 -0.00001 0.00000 -0.00016 -0.00016 7.76042 R15 2.61060 -0.00002 0.00000 -0.00004 -0.00004 2.61055 R16 4.56917 -0.00003 0.00000 -0.00034 -0.00034 4.56883 R17 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02944 R18 2.03000 0.00002 0.00000 0.00004 0.00004 2.03003 R19 6.30779 0.00000 0.00000 0.00086 0.00086 6.30865 R20 2.61049 0.00003 0.00000 0.00006 0.00006 2.61055 R21 6.44301 0.00002 0.00000 -0.00017 -0.00017 6.44284 R22 2.03401 0.00001 0.00000 0.00004 0.00004 2.03404 R23 4.85987 0.00002 0.00000 0.00068 0.00068 4.86055 R24 4.56864 0.00000 0.00000 0.00019 0.00019 4.56883 R25 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R26 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A2 0.88321 -0.00007 0.00000 0.00000 0.00000 0.88322 A3 0.88912 0.00000 0.00000 0.00004 0.00004 0.88916 A4 1.21375 0.00001 0.00000 0.00019 0.00019 1.21395 A5 0.47058 0.00000 0.00000 0.00002 0.00002 0.47060 A6 0.89611 -0.00001 0.00000 0.00007 0.00007 0.89617 A7 1.80903 0.00000 0.00000 -0.00002 -0.00002 1.80900 A8 0.81039 -0.00001 0.00000 -0.00011 -0.00011 0.81029 A9 1.54973 0.00000 0.00000 0.00024 0.00024 1.54997 A10 2.12389 -0.00003 0.00000 -0.00010 -0.00010 2.12379 A11 2.57622 0.00000 0.00000 -0.00008 -0.00008 2.57614 A12 1.49764 0.00000 0.00000 0.00008 0.00008 1.49772 A13 0.45402 0.00003 0.00000 0.00002 0.00002 0.45404 A14 1.49793 -0.00001 0.00000 -0.00021 -0.00021 1.49772 A15 1.80426 0.00002 0.00000 0.00015 0.00015 1.80442 A16 0.34434 0.00002 0.00000 0.00012 0.00012 0.34446 A17 0.88307 0.00003 0.00000 0.00015 0.00015 0.88322 A18 1.21398 0.00003 0.00000 -0.00003 -0.00003 1.21395 A19 0.88920 0.00002 0.00000 -0.00004 -0.00004 0.88916 A20 1.63180 0.00001 0.00000 0.00012 0.00012 1.63192 A21 1.58063 0.00001 0.00000 -0.00018 -0.00018 1.58044 A22 0.56317 0.00001 0.00000 -0.00003 -0.00003 0.56313 A23 0.45217 0.00000 0.00000 0.00004 0.00004 0.45222 A24 1.80456 0.00000 0.00000 -0.00014 -0.00014 1.80442 A25 1.59497 0.00000 0.00000 0.00016 0.00016 1.59512 A26 0.66024 0.00000 0.00000 -0.00012 -0.00012 0.66012 A27 2.00899 0.00000 0.00000 0.00002 0.00002 2.00902 A28 2.08835 -0.00007 0.00000 -0.00025 -0.00025 2.08810 A29 2.07444 -0.00003 0.00000 -0.00006 -0.00006 2.07439 A30 1.21859 0.00000 0.00000 -0.00013 -0.00013 1.21845 A31 1.93904 -0.00001 0.00000 -0.00028 -0.00028 1.93877 A32 2.13942 -0.00001 0.00000 -0.00010 -0.00010 2.13933 A33 2.12358 0.00001 0.00000 0.00021 0.00021 2.12379 A34 0.74602 0.00000 0.00000 0.00018 0.00018 0.74619 A35 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A36 1.93211 0.00001 0.00000 0.00024 0.00024 1.93235 A37 2.04995 0.00000 0.00000 -0.00005 -0.00005 2.04989 A38 1.80455 0.00000 0.00000 -0.00013 -0.00013 1.80442 A39 0.42224 0.00000 0.00000 -0.00005 -0.00005 0.42219 A40 0.46027 0.00001 0.00000 0.00000 0.00000 0.46027 A41 2.02205 0.00000 0.00000 0.00014 0.00014 2.02220 A42 2.00940 0.00000 0.00000 -0.00038 -0.00038 2.00902 A43 2.07418 0.00000 0.00000 0.00020 0.00020 2.07439 A44 2.08824 0.00000 0.00000 -0.00014 -0.00014 2.08810 A45 0.73942 0.00001 0.00000 -0.00008 -0.00008 0.73934 A46 2.00180 -0.00001 0.00000 -0.00015 -0.00015 2.00165 D1 -1.13002 0.00001 0.00000 -0.00013 -0.00013 -1.13015 D2 0.30937 0.00000 0.00000 -0.00031 -0.00031 0.30906 D3 0.25706 0.00000 0.00000 -0.00004 -0.00004 0.25702 D4 0.31397 0.00001 0.00000 0.00004 0.00004 0.31402 D5 -0.81067 -0.00003 0.00000 0.00013 0.00013 -0.81054 D6 -0.75375 -0.00002 0.00000 0.00021 0.00021 -0.75354 D7 -0.44447 0.00000 0.00000 0.00010 0.00010 -0.44437 D8 0.99491 -0.00001 0.00000 -0.00008 -0.00008 0.99483 D9 -2.76812 0.00001 0.00000 -0.00003 -0.00003 -2.76815 D10 -1.32874 0.00000 0.00000 -0.00021 -0.00021 -1.32895 D11 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D12 -2.17041 -0.00001 0.00000 -0.00029 -0.00029 -2.17070 D13 2.09683 0.00000 0.00000 -0.00014 -0.00014 2.09669 D14 -0.86318 0.00000 0.00000 0.00014 0.00014 -0.86304 D15 -3.03310 -0.00001 0.00000 -0.00065 -0.00065 -3.03374 D16 1.23414 0.00000 0.00000 -0.00050 -0.00050 1.23364 D17 0.48373 0.00000 0.00000 0.00051 0.00051 0.48425 D18 -1.68618 -0.00001 0.00000 -0.00027 -0.00027 -1.68645 D19 2.58106 0.00000 0.00000 -0.00012 -0.00012 2.58093 D20 1.13034 0.00002 0.00000 -0.00020 -0.00020 1.13015 D21 0.05732 0.00000 0.00000 -0.00032 -0.00032 0.05700 D22 -0.25714 0.00001 0.00000 0.00013 0.00013 -0.25702 D23 0.44420 0.00000 0.00000 0.00017 0.00017 0.44437 D24 0.81030 -0.00001 0.00000 0.00024 0.00024 0.81054 D25 -1.94171 0.00002 0.00000 -0.00009 -0.00009 -1.94179 D26 -3.01474 0.00001 0.00000 -0.00021 -0.00021 -3.01494 D27 2.95399 0.00001 0.00000 0.00024 0.00024 2.95423 D28 -0.99503 0.00000 0.00000 0.00019 0.00019 -0.99483 D29 -0.62893 -0.00001 0.00000 0.00026 0.00026 -0.62866 D30 -0.00028 -0.00004 0.00000 0.00028 0.00028 0.00000 D31 -2.09700 0.00000 0.00000 0.00031 0.00031 -2.09669 D32 0.48432 -0.00003 0.00000 -0.00008 -0.00008 0.48425 D33 0.30144 -0.00002 0.00000 0.00040 0.00040 0.30184 D34 -1.79528 0.00002 0.00000 0.00044 0.00044 -1.79484 D35 0.78604 0.00000 0.00000 0.00005 0.00005 0.78609 D36 0.86270 -0.00001 0.00000 0.00034 0.00034 0.86304 D37 -1.23402 0.00003 0.00000 0.00038 0.00038 -1.23364 D38 1.34730 0.00001 0.00000 -0.00001 -0.00001 1.34729 D39 -1.12988 0.00002 0.00000 -0.00027 -0.00027 -1.13015 D40 1.63808 0.00001 0.00000 -0.00007 -0.00007 1.63801 D41 -0.69164 -0.00008 0.00000 -0.00036 -0.00036 -0.69200 D42 0.82355 -0.00008 0.00000 -0.00008 -0.00008 0.82347 D43 -3.07235 0.00003 0.00000 0.00041 0.00041 -3.07194 D44 -1.55716 0.00003 0.00000 0.00069 0.00069 -1.55647 D45 0.60118 0.00000 0.00000 -0.00018 -0.00018 0.60100 D46 -2.91405 0.00000 0.00000 0.00001 0.00001 -2.91403 D47 -1.43919 0.00001 0.00000 -0.00002 -0.00002 -1.43920 D48 1.32877 0.00000 0.00000 0.00018 0.00018 1.32895 D49 1.13027 0.00000 0.00000 -0.00012 -0.00012 1.13015 D50 1.51583 0.00000 0.00000 -0.00036 -0.00036 1.51547 D51 0.69221 -0.00001 0.00000 -0.00021 -0.00021 0.69200 D52 -0.60027 -0.00003 0.00000 -0.00073 -0.00073 -0.60100 D53 3.07247 -0.00002 0.00000 -0.00053 -0.00053 3.07194 D54 0.32004 0.00000 0.00000 -0.00043 -0.00043 0.31961 D55 0.70560 0.00000 0.00000 -0.00067 -0.00067 0.70493 D56 -0.11802 -0.00001 0.00000 -0.00052 -0.00052 -0.11854 D57 2.91496 -0.00002 0.00000 -0.00092 -0.00092 2.91404 D58 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.323423D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1397 -DE/DX = 0.0 ! ! R3 R(1,8) 2.7084 -DE/DX = 0.0 ! ! R4 R(1,9) 4.1068 -DE/DX = 0.0 ! ! R5 R(1,12) 3.468 -DE/DX = 0.0 ! ! R6 R(1,13) 2.1067 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1282 -DE/DX = 0.0 ! ! R9 R(2,14) 3.1415 -DE/DX = 0.0 ! ! R10 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R11 R(3,10) 3.3766 -DE/DX = 0.0 ! ! R12 R(3,11) 2.7086 -DE/DX = 0.0 ! ! R13 R(3,15) 3.4668 -DE/DX = 0.0 ! ! R14 R(3,16) 4.1067 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R16 R(4,8) 2.4179 -DE/DX = 0.0 ! ! R17 R(4,9) 1.0739 -DE/DX = 0.0 ! ! R18 R(4,12) 1.0742 -DE/DX = 0.0 ! ! R19 R(4,13) 3.3379 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R21 R(5,7) 3.4095 -DE/DX = 0.0 ! ! R22 R(5,14) 1.0763 -DE/DX = 0.0 ! ! R23 R(6,10) 2.5717 -DE/DX = 0.0 ! ! R24 R(6,11) 2.4176 -DE/DX = 0.0 ! ! R25 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R26 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3842 -DE/DX = 0.0 ! ! A2 A(2,1,8) 50.6044 -DE/DX = -0.0001 ! ! A3 A(2,1,9) 50.9429 -DE/DX = 0.0 ! ! A4 A(2,1,12) 69.5429 -DE/DX = 0.0 ! ! A5 A(2,1,13) 26.9621 -DE/DX = 0.0 ! ! A6 A(6,1,12) 51.3431 -DE/DX = 0.0 ! ! A7 A(6,1,13) 103.6497 -DE/DX = 0.0 ! ! A8 A(8,1,9) 46.4322 -DE/DX = 0.0 ! ! A9 A(12,1,13) 88.7929 -DE/DX = 0.0 ! ! A10 A(1,2,3) 121.6898 -DE/DX = 0.0 ! ! A11 A(1,2,7) 147.6067 -DE/DX = 0.0 ! ! A12 A(1,2,14) 85.8083 -DE/DX = 0.0 ! ! A13 A(3,2,7) 26.0135 -DE/DX = 0.0 ! ! A14 A(3,2,14) 85.825 -DE/DX = 0.0 ! ! A15 A(2,3,4) 103.3766 -DE/DX = 0.0 ! ! A16 A(2,3,10) 19.729 -DE/DX = 0.0 ! ! A17 A(2,3,11) 50.5961 -DE/DX = 0.0 ! ! A18 A(2,3,15) 69.5559 -DE/DX = 0.0 ! ! A19 A(2,3,16) 50.9473 -DE/DX = 0.0 ! ! A20 A(4,3,10) 93.4952 -DE/DX = 0.0 ! ! A21 A(4,3,11) 90.5631 -DE/DX = 0.0 ! ! A22 A(10,3,11) 32.2671 -DE/DX = 0.0 ! ! A23 A(15,3,16) 25.9077 -DE/DX = 0.0 ! ! A24 A(3,4,5) 103.3936 -DE/DX = 0.0 ! ! A25 A(3,4,12) 91.3848 -DE/DX = 0.0 ! ! A26 A(3,4,13) 37.8289 -DE/DX = 0.0 ! ! A27 A(5,4,8) 115.1069 -DE/DX = 0.0 ! ! A28 A(5,4,9) 119.6538 -DE/DX = -0.0001 ! ! A29 A(5,4,12) 118.8568 -DE/DX = 0.0 ! ! A30 A(5,4,13) 69.82 -DE/DX = 0.0 ! ! A31 A(8,4,9) 111.0991 -DE/DX = 0.0 ! ! A32 A(12,4,13) 122.58 -DE/DX = 0.0 ! ! A33 A(4,5,6) 121.6724 -DE/DX = 0.0 ! ! A34 A(4,5,7) 42.7435 -DE/DX = 0.0 ! ! A35 A(4,5,14) 117.4549 -DE/DX = 0.0 ! ! A36 A(6,5,7) 110.7016 -DE/DX = 0.0 ! ! A37 A(6,5,14) 117.4534 -DE/DX = 0.0 ! ! A38 A(1,6,5) 103.3931 -DE/DX = 0.0 ! ! A39 A(1,6,10) 24.1926 -DE/DX = 0.0 ! ! A40 A(1,6,11) 26.3717 -DE/DX = 0.0 ! ! A41 A(5,6,10) 115.8552 -DE/DX = 0.0 ! ! A42 A(5,6,11) 115.1302 -DE/DX = 0.0 ! ! A43 A(5,6,15) 118.8419 -DE/DX = 0.0 ! ! A44 A(5,6,16) 119.6471 -DE/DX = 0.0 ! ! A45 A(10,6,11) 42.3655 -DE/DX = 0.0 ! ! A46 A(15,6,16) 114.6945 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7453 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 17.7253 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 14.7284 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 17.9894 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -46.4477 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -43.1867 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -25.4665 -DE/DX = 0.0 ! ! D8 D(12,1,2,14) 57.0041 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) -158.6017 -DE/DX = 0.0 ! ! D10 D(13,1,2,14) -76.1311 -DE/DX = 0.0 ! ! D11 D(2,1,6,5) -0.0283 -DE/DX = 0.0 ! ! D12 D(2,1,6,10) -124.3552 -DE/DX = 0.0 ! ! D13 D(2,1,6,11) 120.1396 -DE/DX = 0.0 ! ! D14 D(12,1,6,5) -49.4568 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) -173.7837 -DE/DX = 0.0 ! ! D16 D(12,1,6,11) 70.7111 -DE/DX = 0.0 ! ! D17 D(13,1,6,5) 27.7157 -DE/DX = 0.0 ! ! D18 D(13,1,6,10) -96.6111 -DE/DX = 0.0 ! ! D19 D(13,1,6,11) 147.8836 -DE/DX = 0.0 ! ! D20 D(1,2,3,4) 64.7639 -DE/DX = 0.0 ! ! D21 D(1,2,3,10) 3.2839 -DE/DX = 0.0 ! ! D22 D(1,2,3,11) -14.7332 -DE/DX = 0.0 ! ! D23 D(1,2,3,15) 25.4506 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 46.4266 -DE/DX = 0.0 ! ! D25 D(7,2,3,4) -111.2517 -DE/DX = 0.0 ! ! D26 D(7,2,3,10) -172.7317 -DE/DX = 0.0 ! ! D27 D(7,2,3,11) 169.2512 -DE/DX = 0.0 ! ! D28 D(14,2,3,15) -57.0108 -DE/DX = 0.0 ! ! D29 D(14,2,3,16) -36.0348 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0158 -DE/DX = 0.0 ! ! D31 D(2,3,4,12) -120.1494 -DE/DX = 0.0 ! ! D32 D(2,3,4,13) 27.7497 -DE/DX = 0.0 ! ! D33 D(10,3,4,5) 17.2713 -DE/DX = 0.0 ! ! D34 D(10,3,4,12) -102.8622 -DE/DX = 0.0 ! ! D35 D(10,3,4,13) 45.0368 -DE/DX = 0.0 ! ! D36 D(11,3,4,5) 49.4291 -DE/DX = 0.0 ! ! D37 D(11,3,4,12) -70.7044 -DE/DX = 0.0 ! ! D38 D(11,3,4,13) 77.1947 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -64.7374 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) 93.8549 -DE/DX = 0.0 ! ! D41 D(8,4,5,6) -39.628 -DE/DX = -0.0001 ! ! D42 D(8,4,5,7) 47.1859 -DE/DX = -0.0001 ! ! D43 D(9,4,5,6) -176.0327 -DE/DX = 0.0 ! ! D44 D(9,4,5,7) -89.2187 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) 34.445 -DE/DX = 0.0 ! ! D46 D(12,4,5,14) -166.9627 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) -82.4593 -DE/DX = 0.0 ! ! D48 D(13,4,5,14) 76.133 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 64.7596 -DE/DX = 0.0 ! ! D50 D(4,5,6,10) 86.8505 -DE/DX = 0.0 ! ! D51 D(4,5,6,11) 39.6608 -DE/DX = 0.0 ! ! D52 D(4,5,6,15) -34.3927 -DE/DX = 0.0 ! ! D53 D(4,5,6,16) 176.0395 -DE/DX = 0.0 ! ! D54 D(7,5,6,1) 18.3371 -DE/DX = 0.0 ! ! D55 D(7,5,6,10) 40.4279 -DE/DX = 0.0 ! ! D56 D(7,5,6,11) -6.7618 -DE/DX = 0.0 ! ! D57 D(14,5,6,15) 167.0148 -DE/DX = 0.0 ! ! D58 D(14,5,6,16) 17.4469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|AM2912|24-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Bo at_TS_QST3||0,1|C,1.069623758,1.2069435302,0.1759079606|C,1.3889468939 ,0.0003033716,-0.4159579442|C,1.0705816167,-1.2058680223,0.177525358|C ,-1.0692518177,-1.2066605314,0.1803736041|C,-1.3904887045,-0.000639723 3,-0.4118876211|C,-1.0700699279,1.2059694844,0.1794889503|H,1.27649965 29,-2.1235569825,-0.3408386759|H,1.0984720191,-1.2796757115,1.24896205 6|H,-1.2762494945,-2.1246032903,-0.3371932373|H,1.2745053698,2.1239546 334,-0.3440425754|H,1.0977059666,1.2825118686,1.2470915494|H,-1.093759 8547,-1.2809167999,1.2517524867|H,1.5645531745,-0.0004972199,-1.477961 2738|H,-1.5693184691,-0.0010636104,-1.4732771533|H,-1.0938793434,1.280 4680626,1.2508537129|H,-1.2778259397,2.1233347307,-0.338778707||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=1.346e-009|RMSF=3.04 8e-005|ZeroPoint=0.1518771|Thermal=0.1575059|Dipole=0.000273,0.0001042 ,0.0623533|DipoleDeriv=0.0731822,0.0705727,-0.0363861,-0.0088097,0.055 0167,-0.0379728,0.1818464,-0.0345969,0.0645619,-0.5643371,-0.0000574,0 .0037464,-0.0004372,-0.0716631,0.0001446,-0.2589526,0.0000871,0.129402 5,0.0734915,-0.0707769,-0.0363333,0.0090862,0.0551111,0.0378748,0.1818 061,0.0345343,0.0646337,0.0733676,0.0708284,0.036408,-0.0089641,0.0551 893,0.0380489,-0.1818559,0.0344199,0.0648871,-0.5637291,-0.0001088,-0. 0017002,-0.0001291,-0.0719882,0.0000629,0.2609786,0.0000624,0.128591,0 .0732105,-0.0706462,0.0365683,0.0088365,0.0551388,-0.0379319,-0.181797 7,-0.0343427,0.0649103,0.0542646,0.0930336,0.0186316,0.0638125,-0.0641 858,-0.0436869,0.017336,-0.0566434,0.0247872,0.0777091,0.0457098,0.006 7711,0.0138171,0.0252637,-0.0189802,-0.0328696,0.0295109,-0.0920138,0. 0541972,-0.0931845,-0.0187198,-0.0638514,-0.0644233,-0.0436263,-0.0173 857,-0.0563796,0.0249257,0.0544832,-0.0928312,0.0186775,-0.0636707,-0. 0642218,0.0438556,0.0174038,0.0568724,0.0246119,0.0778415,-0.0456861,0 .0068099,-0.0138253,0.025205,0.0188002,-0.032808,-0.0296588,-0.0918559 ,0.0777978,-0.0456262,-0.0072987,-0.0138606,0.0252082,-0.018919,0.0323 558,0.0296345,-0.0920661,0.1533519,0.0000249,0.0062503,0.0001507,0.039 6041,-0.0001161,0.1104661,-0.0000715,-0.1243564,0.1530691,0.0000197,-0 .0070705,0.0000183,0.0396361,-0.000041,-0.1113344,-0.0000799,-0.123929 1,0.077884,0.0455562,-0.0075244,0.0139141,0.0252405,0.0189039,0.032288 5,-0.0297085,-0.0919931,0.054216,0.0931717,-0.0188301,0.0639126,-0.064 1312,0.0435832,-0.0174772,0.0563598,0.0249032|Polar=63.7371494,-0.0026 543,74.2304898,-0.0146504,-0.0139194,50.3335007|PolarDeriv=8.6819574,1 .3869643,4.5443979,1.5896066,6.6268608,-0.8178104,1.6996096,4.9167008, -0.238648,-0.0434136,-1.2946187,0.0593483,1.6725802,2.7052122,2.948380 4,0.2195877,-2.3319058,-3.7613193,7.0161681,0.0038674,-3.5481634,-2.40 95703,-0.0003652,0.4662504,0.0061121,-7.0691623,-0.0092827,0.0058057,4 .8262556,-0.0011867,-1.5608082,0.0061003,-3.2905368,0.0910861,0.003292 2,4.8339053,8.6888157,-1.3791543,4.5295317,1.5904059,-6.6302968,-0.801 6199,-1.6951884,4.9101316,0.2592397,0.0352482,-1.2981796,-0.064081,1.6 828417,-2.7143456,2.9475551,0.2245568,2.3216383,-3.7703056,-8.6678127, -1.3508517,-4.5200355,1.6190696,6.6442163,0.7800694,-1.6927725,-4.9141 255,0.2494395,-0.033899,-1.2795643,-0.06377,1.6994257,2.7226555,2.9629 899,-0.2453615,2.2966179,-3.7709596,-7.0431988,-0.0060498,3.534175,-2. 3914154,-0.0040204,-0.4351817,-0.0076683,7.0822283,0.0095335,-0.001951 ,4.8031471,-0.0037692,-1.5419664,-0.0014623,-3.3013264,-0.0646128,0.00 01388,4.8346544,-8.6662742,1.3511714,-4.5288127,1.6192828,-6.6388853,0 .7909805,1.6951718,-4.9147749,-0.2584181,0.0352335,-1.2844654,0.066117 6,1.7085638,-2.7228487,2.957822,-0.247508,-2.2951079,-3.7651012,0.4407 555,-1.9856126,1.1848177,-1.1314647,0.9306572,0.2224738,-0.9778871,2.7 295059,-7.722537,0.5333317,-1.8898158,-0.8625294,-0.8369631,0.9926803, -2.370807,1.0753409,-2.3758608,-1.1040093,-0.2253073,-0.5813996,-0.221 311,1.5406864,0.6245869,0.9521013,0.0589514,0.8351997,-1.8031263,-0.21 86407,1.3714824,-0.3601572,0.5637301,-0.6661984,1.1564928,1.7826882,-2 .2804117,6.3476415,-0.4486782,-1.9901768,-1.1912563,-1.1331706,-0.9308 73,-0.2178835,-0.9787297,-2.7332667,-7.7303876,-0.5327217,-1.8829578,- 0.8587971,-0.8406188,-0.9927421,-2.3686667,-1.0710338,-2.3714891,-1.09 69142,0.4348666,1.9789831,1.1777399,-1.1331867,-0.9310836,0.2241729,0. 9711386,2.7214534,7.7178408,-0.5349581,-1.8983513,0.8668425,-0.835914, -0.9935548,-2.377536,1.0751524,2.3820154,-1.1135663,-0.2250605,0.58262 66,-0.222222,1.5389042,-0.623003,0.9537649,-0.0597789,0.8356278,1.8112 213,0.2201719,1.3717764,0.3665831,0.5637462,0.6678011,1.1623098,1.7801 542,2.288028,6.3383801,0.2380696,-0.5805782,0.22561,1.5305225,-0.63005 24,-0.941966,0.0612643,-0.8304881,-1.8058939,0.217666,1.3737087,-0.363 2203,0.5516124,0.6610484,1.1573043,-1.7676658,-2.2828995,6.3581388,0.9 612127,-0.0008445,0.6061537,-1.6080257,-0.000747,0.2299446,-0.0009154, 0.6200849,-0.0015387,0.0018338,-1.2043771,-0.0042763,-1.2579282,0.0015 877,-0.186736,3.0937586,-0.00376,-7.8018626,-0.9728696,-0.0011124,-0.6 06068,-1.614809,-0.0004953,-0.2436701,-0.0005986,-0.6235744,-0.0015329 ,-0.0007832,-1.2025224,-0.0018306,-1.2740332,-0.001016,-0.1851309,-3.1 083199,-0.0030093,-7.7816342,0.2406911,0.5804217,0.2278454,1.5288027,0 .6307422,-0.9415324,-0.0600968,-0.830214,1.8048165,-0.2175367,1.373200 7,0.3637124,0.548973,-0.6602255,1.1569496,-1.7645694,2.2808602,6.35377 59,-0.4533354,1.9917454,-1.1924025,-1.1356383,0.9327587,-0.2200937,0.9 813882,-2.7353265,7.7192738,0.5346131,-1.8847184,0.861014,-0.8432412,0 .9953079,-2.3690639,-1.0732536,2.3718532,-1.1008238|HyperPolar=-0.1245 122,-0.0166403,-0.0541189,-0.0715672,-14.7606836,0.023437,-39.6053897, 0.1211727,0.0520404,28.9882504|PG=C01 [X(C6H10)]|NImag=1||0.07819265,0 .05347877,0.77377373,-0.04713271,0.01325076,0.72240770,-0.06652659,0.0 5185462,0.03824446,0.24953877,-0.04595501,-0.30755182,-0.09320061,-0.0 0033256,0.73417759,0.03738690,-0.12640650,-0.19642508,-0.12883032,0.00 005952,0.74308332,0.08809123,-0.04608376,-0.02687574,-0.06653113,0.046 22257,0.03722280,0.07834314,0.04620006,-0.07815845,0.00189063,-0.05156 737,-0.30711292,0.12650986,-0.05421812,0.77358886,-0.02691631,-0.00178 526,0.02344004,0.03823334,0.09334405,-0.19668073,-0.04719074,-0.013272 19,0.72204205,-0.08644679,0.05157137,0.02405411,-0.02445094,-0.1186262 2,0.00284647,0.11462092,0.05659288,-0.02915470,0.07852740,0.05151359,- 0.03140918,-0.01066223,0.00153906,0.05079602,-0.00225128,-0.05642383,- 0.04550970,0.01100243,0.05365046,0.77366312,-0.02383618,0.01055364,0.0 0809883,0.00075922,-0.02359990,-0.00126951,0.02876250,0.01087030,-0.02 450315,0.04912343,-0.01353737,0.72184023,-0.02446360,0.00155340,-0.000 69408,-0.03076665,0.00002507,-0.00777888,-0.02454094,-0.00160781,-0.00 067058,-0.06677790,0.05216672,-0.03869947,0.25034357,-0.11853976,0.050 81768,0.02388446,0.00003925,-0.11454993,0.00007742,0.11845688,0.050884 88,-0.02393263,-0.04574221,-0.30713618,0.09340760,-0.00007913,0.733991 24,-0.00265087,0.00220002,-0.00128266,0.00788802,0.00004880,0.00861379 ,-0.00273688,-0.00223805,-0.00126492,-0.03775296,0.12628554,-0.1963977 4,0.13046402,0.00010329,0.74249073,0.11463070,-0.05650482,-0.02909814, -0.02454499,0.11857500,0.00268795,-0.08635355,-0.05158728,0.02409692,0 .08828466,-0.04606338,0.02674572,-0.06678529,0.04583534,-0.03773521,0. 07864957,0.05658185,-0.04551819,-0.01101409,-0.00159351,0.05090990,0.0 0218432,-0.05156644,-0.03148803,0.01071479,0.04621097,-0.07819276,-0.0 0191284,-0.05205599,-0.30739135,-0.12628313,-0.05408962,0.77368621,0.0 2869748,-0.01081190,-0.02446565,0.00073986,0.02353172,-0.00130790,-0.0 2376042,-0.01052047,0.00809715,0.02668218,0.00202536,0.02327183,-0.038 63086,-0.09345426,-0.19626995,0.04948132,0.01346454,0.72194458,-0.0008 1379,0.00258193,0.00488855,0.00546885,-0.02185717,-0.00674754,-0.04604 547,0.06268988,0.03317320,-0.01237615,0.01262111,0.00316374,0.00055080 ,-0.00738840,0.00119218,0.00622066,0.00449317,0.00105129,0.05069584,-0 .00213084,-0.00374322,0.00447122,0.00941325,-0.02216798,-0.02072325,0. 04641018,-0.28877840,-0.12470205,-0.00121707,-0.00038895,-0.00021769,- 0.00000290,-0.00007979,-0.00006540,-0.00002059,0.00028227,0.00021989,- 0.05197118,0.30849368,0.00003523,0.00407416,-0.00047454,-0.00550144,0. 01492155,0.01169558,0.03404514,-0.12946858,-0.14335082,-0.00285689,0.0 0283992,-0.00085426,-0.00007431,-0.00229478,0.00036041,0.00231655,0.00 116849,0.00020944,-0.03508822,0.13790894,0.14208756,-0.01544832,0.0069 5938,0.00211615,0.00195456,-0.01931856,0.01512827,-0.02455608,0.012722 56,-0.01633169,-0.02550234,0.00727790,-0.01426945,0.00121093,-0.013826 92,0.00092037,0.01015041,0.00728593,0.00345460,0.00149174,-0.00103723, 0.00767338,0.04387036,0.00106855,0.00097943,0.00004028,0.00103736,0.00 374377,0.03681489,-0.00015150,-0.07114788,0.01507184,0.00092346,-0.000 96092,0.00110766,0.00028065,0.00135412,0.00006754,-0.00105976,-0.00045 848,-0.00020917,-0.00178367,0.00504514,-0.03037797,0.00202509,0.065728 72,-0.00043292,-0.00091321,0.00124434,0.00046286,-0.00254475,-0.014946 47,-0.00137841,0.02057603,-0.36982260,-0.00032165,0.00028739,-0.003610 56,0.00018564,-0.00053307,0.00095209,0.00028726,0.00056308,-0.00014847 ,-0.00081875,0.00293365,-0.01283365,0.00098385,-0.02325866,0.39378581, 0.00620643,-0.00448061,-0.00106876,0.00054238,0.00737276,-0.00119344,- 0.01234421,-0.01261087,-0.00313760,-0.04621788,-0.06292351,-0.03338557 ,0.00549966,0.02190934,0.00679143,-0.00082200,-0.00255848,-0.00488800, 0.00119182,0.00013001,0.00065561,-0.00036862,0.00003768,-0.00013743,0. 05085312,0.00002457,0.00027981,0.00021918,0.00000273,-0.00007574,-0.00 006613,0.00121011,-0.00039515,-0.00022253,-0.04662642,-0.28880891,-0.1 2451825,-0.00945913,-0.02214265,-0.02068874,0.00215001,-0.00374651,0.0 0445864,-0.00013027,0.00109829,0.00028188,-0.00026665,0.00008696,0.000 16457,0.05222085,0.30850947,-0.00233591,0.00118082,0.00022013,0.000075 70,-0.00231790,0.00036464,0.00289095,0.00288271,-0.00085413,-0.0342491 5,-0.12920265,-0.14308364,0.00550893,0.01484648,0.01165712,-0.00003829 ,0.00408207,-0.00045941,-0.00065908,0.00028063,0.00053397,-0.00011335, -0.00010941,0.00029029,0.03527354,0.13771500,0.14183533,-0.04593079,-0 .06236208,0.03312758,0.00546201,0.02186184,-0.00679381,-0.00080476,-0. 00257230,0.00489168,0.00622164,-0.00448545,0.00105747,0.00054722,0.007 38809,0.00118705,-0.01236893,-0.01262358,0.00318530,0.00066441,0.00036 609,0.00038926,0.00036441,-0.00051339,0.00060516,-0.00070189,-0.000014 91,0.00009677,0.05058084,-0.04608903,-0.28846626,0.12499027,-0.0093922 9,-0.02216874,0.02077377,0.00213462,-0.00375762,-0.00446168,0.00003088 ,0.00027509,-0.00021882,0.00000343,-0.00006849,0.00006725,0.00120157,- 0.00040554,0.00021844,-0.00036477,-0.00122974,0.00079989,-0.00005345,0 .00022689,-0.00000253,-0.00001559,-0.00001992,0.00000769,0.05162891,0. 30816219,0.03396962,0.12977058,-0.14379906,-0.00546883,-0.01489232,0.0 1168980,0.00003723,-0.00406853,-0.00046496,0.00231474,-0.00116520,0.00 021109,-0.00007526,0.00229170,0.00035900,-0.00285169,-0.00283642,-0.00 085215,0.00039004,-0.00079683,0.00065053,0.00022685,-0.00049457,0.0004 0942,-0.00009401,-0.00000743,0.00008609,-0.03501822,-0.13823230,0.1425 7056,-0.02449329,-0.01271525,-0.01639550,0.00193859,0.01935382,0.01513 595,-0.01545028,-0.00697497,0.00212541,0.01016316,-0.00728075,0.003464 56,0.00120045,0.01383570,0.00091218,-0.02551861,-0.00732578,-0.0142557 8,0.00036535,0.00005431,0.00022714,0.00215744,-0.00030354,-0.00099303, -0.00088340,0.00000865,0.00038350,0.00149144,0.00104527,0.00764021,0.0 4384873,0.00019167,-0.07119172,-0.01559611,-0.00104718,0.00371311,-0.0 3682619,-0.00108468,0.00097349,-0.00003898,0.00107089,-0.00046562,0.00 021288,-0.00028005,0.00136766,-0.00006550,-0.00094857,-0.00096887,-0.0 0112658,0.00051515,0.00022795,0.00049565,0.00030354,-0.00049505,0.0007 4536,0.00001365,0.00000513,0.00008469,0.00178679,0.00509238,0.03036037 ,-0.00203665,0.06576246,-0.00145375,-0.02108159,-0.37006183,0.00045870 ,0.00251471,-0.01488682,-0.00042775,0.00091485,0.00124181,0.00028388,- 0.00056040,-0.00014763,0.00018643,0.00052962,0.00095217,-0.00031522,-0 .00028611,-0.00360680,0.00060387,0.00000332,0.00040855,-0.00099341,-0. 00074374,0.00074228,-0.00011785,0.00001597,0.00008479,-0.00082247,-0.0 0296420,-0.01287772,0.00105596,0.02380656,0.39400174,0.01015436,-0.007 28408,-0.00348887,0.00119855,0.01384126,-0.00092577,-0.02548700,-0.007 30707,0.01433961,-0.02443792,-0.01262961,0.01527495,0.00188281,0.01932 663,-0.01520926,-0.01546019,-0.00698316,-0.00206956,-0.00036413,0.0002 6735,0.00011549,-0.00020869,-0.00055024,0.00178196,0.00147726,0.001039 04,-0.00770093,-0.00088445,0.00000752,-0.00038002,-0.00209102,-0.00038 697,-0.00013409,0.04384814,0.00106724,-0.00046352,-0.00021468,-0.00028 034,0.00136438,0.00006660,-0.00094070,-0.00096530,0.00112394,0.0002353 8,-0.07113647,0.01521815,-0.00092910,0.00374407,0.03680512,-0.00107870 ,0.00097346,0.00004751,-0.00003842,0.00008670,-0.00010973,0.00054861,0 .00082691,-0.00002941,0.00168684,0.00504066,-0.03041198,0.00001371,0.0 0000505,-0.00008448,-0.00038619,-0.00017368,-0.00000976,-0.00210811,0. 06572457,-0.00031817,0.00058564,-0.00013520,-0.00018820,-0.00057616,0. 00095582,0.00039256,0.00030870,-0.00365467,0.00030120,0.02074406,-0.37 011183,-0.00051263,-0.00260515,-0.01487618,0.00048469,-0.00089582,0.00 124814,0.00013955,0.00016376,0.00028843,-0.00177561,-0.00002841,0.0029 5648,0.00077014,0.00292456,-0.01283868,0.00012116,-0.00001573,0.000085 71,0.00014203,0.00001128,0.00014597,0.00011068,-0.02336349,0.39402797, 0.00345777,0.00204099,0.01050455,-0.05760471,0.00005166,0.04297910,0.0 0345424,-0.00203638,0.01048528,0.00126326,-0.00050884,-0.00062748,0.00 256316,0.00000591,-0.00097986,0.00125139,0.00050414,-0.00063139,-0.005 21202,-0.00025036,-0.00147040,0.00751251,-0.00134010,0.00029146,-0.000 25150,0.00001650,-0.00000743,-0.00521498,0.00024112,-0.00147039,0.0075 0846,0.00134974,0.00028893,0.00034477,0.00004109,0.00026285,0.04207186 ,0.00361174,0.00129853,-0.03758560,0.00004961,-0.07159313,-0.00020951, -0.00361337,0.00134013,0.03758082,-0.00072957,0.00070382,-0.00041512,0 .00000115,-0.00076135,-0.00000071,0.00073070,0.00070438,0.00041332,0.0 0066827,0.00123470,-0.00031377,-0.00267276,-0.00473815,0.00221024,0.00 003562,-0.00006584,-0.00001793,-0.00067531,0.00123518,0.00031154,0.002 68667,-0.00474001,-0.00219981,0.00032506,-0.00002272,-0.00019357,-0.00 005751,0.07533511,0.00168745,0.00267311,-0.01428851,0.05348611,-0.0001 9964,-0.35166370,0.00169633,-0.00269106,-0.01435245,0.00001053,0.00008 344,0.00004223,0.00023627,0.00000190,-0.00053775,0.00000667,-0.0000859 2,0.00004043,-0.00135746,0.00040659,0.00112475,0.00250401,0.00225089,0 .00056345,0.00015141,0.00010875,-0.00001866,-0.00135693,-0.00040830,0. 00112518,0.00250218,-0.00223940,0.00056972,0.00005017,-0.00003622,0.00 018456,-0.05985250,0.00020782,0.37661188,0.00126888,-0.00051062,0.0006 2330,0.00256519,0.00000959,0.00097020,0.00125091,0.00050467,0.00062663 ,0.00341640,0.00201993,-0.01056532,-0.05787433,0.00000460,-0.04390702, 0.00340077,-0.00204070,-0.01054647,-0.00025111,-0.00001637,0.00000860, 0.00034522,-0.00004162,-0.00026274,-0.00520353,0.00024710,0.00149108,- 0.00025239,0.00001611,0.00000816,0.00034334,0.00004126,-0.00026354,0.0 0749832,0.00135479,-0.00031542,-0.00124077,-0.00000034,0.00003325,0.04 242895,-0.00072875,0.00070429,0.00041554,0.00000064,-0.00076237,0.0000 0105,0.00072968,0.00070373,-0.00041548,0.00373214,0.00134439,0.0375584 7,-0.00001062,-0.07158301,-0.00010918,-0.00373849,0.00131848,-0.037580 99,-0.00003582,-0.00006588,-0.00001760,-0.00032432,-0.00002309,-0.0001 9285,-0.00067488,0.00123510,-0.00031458,0.00003550,-0.00006595,0.00001 784,0.00032514,-0.00002248,0.00019303,0.00269023,-0.00473617,0.0021980 7,-0.00000034,0.00015819,0.00000003,0.00001122,0.07530328,-0.00001451, -0.00008224,0.00003933,-0.00024435,-0.00000190,-0.00054013,-0.00001139 ,0.00008402,0.00003831,-0.00174764,-0.00269669,-0.01428767,-0.05443420 ,-0.00012021,-0.35154067,-0.00174554,0.00268848,-0.01426704,-0.0001508 1,0.00010859,-0.00001835,-0.00005152,-0.00003596,0.00018530,0.00137588 ,0.00040739,0.00111472,-0.00015062,-0.00010885,-0.00001804,-0.00005125 ,0.00003622,0.00018540,-0.00252540,0.00224034,0.00057388,-0.00002793,0 .00000031,0.00043336,0.06092515,0.00012734,0.37640932,-0.02550647,0.00 729425,0.01433529,0.00120987,-0.01384131,-0.00090419,0.01014285,0.0072 8374,-0.00349678,-0.01545746,0.00696551,-0.00207547,0.00189711,-0.0193 2398,-0.01517010,-0.02444138,0.01265614,0.01502973,-0.00088345,-0.0000 0912,-0.00038060,-0.00209056,0.00038564,-0.00013508,0.00036141,-0.0000 5401,-0.00022628,-0.00036521,-0.00026671,0.00011550,-0.00021662,0.0005 4986,0.00178760,0.00216623,0.00030156,0.00098976,0.00034711,-0.0003241 8,0.00005108,0.00750694,-0.00268201,-0.00252068,0.04386303,0.00091948, -0.00095901,-0.00111221,0.00027982,0.00135455,-0.00007000,-0.00105822, -0.00045856,0.00021242,0.00106874,0.00097959,-0.00004898,0.00090779,0. 00370845,-0.03684310,-0.00020853,-0.07114476,-0.01527883,-0.00001445,0 .00000513,0.00008444,0.00038553,-0.00017333,0.00001010,-0.00051133,0.0 0022802,0.00049652,0.00003832,0.00008681,0.00010917,-0.00055350,0.0008 2849,0.00003212,-0.00030190,-0.00049563,0.00074560,-0.00004081,-0.0000 2289,0.00003648,-0.00134893,-0.00474339,-0.00224032,0.00211529,0.06574 496,0.00041369,-0.00032159,-0.00366693,-0.00018917,0.00059013,0.000955 82,-0.00032767,-0.00059323,-0.00013257,0.00049822,0.00088954,0.0012504 2,-0.00052410,0.00260616,-0.01486630,0.00009122,-0.02085010,-0.3701524 7,0.00012216,0.00001609,0.00008608,0.00014342,-0.00001087,0.00014705,- 0.00060539,0.00000366,0.00041244,0.00013883,-0.00016318,0.00028923,-0. 00177972,0.00002942,0.00295902,0.00098850,-0.00074484,0.00073690,0.000 26289,0.00019415,0.00018422,-0.00031898,-0.00219504,0.00057824,0.00031 917,0.02349155,0.39403958,-0.01237238,0.01260651,-0.00314019,0.0005462 3,-0.00738275,-0.00118370,0.00621014,0.00448838,-0.00107366,-0.0008300 7,0.00256109,-0.00489267,0.00551302,-0.02190133,0.00678693,-0.04629324 ,0.06310505,-0.03353929,-0.00070335,0.00001446,-0.00009453,-0.00088297 ,-0.00001463,-0.00011818,0.00066095,-0.00036817,-0.00039005,0.00119145 ,-0.00012759,0.00065609,-0.00036373,-0.00003844,-0.00013729,0.00036296 ,0.00051233,-0.00060459,-0.00025056,-0.00003579,0.00015142,-0.00520279 ,0.00067068,0.00137482,0.00146659,-0.00167730,0.00076693,0.05094775,-0 .00121414,-0.00039210,0.00022319,-0.00000309,-0.00007671,0.00006544,-0 .00002343,0.00028092,-0.00021949,-0.00214569,-0.00375336,-0.00445972,0 .00948653,-0.02215536,0.02071626,0.04680710,-0.28856020,0.12460278,0.0 0001464,-0.00001990,0.00000752,-0.00000865,0.00000496,-0.00001595,0.00 036853,-0.00122873,0.00079784,0.00012776,0.00109868,-0.00028310,0.0002 6707,0.00008677,-0.00016457,0.00005402,0.00022769,-0.00000334,-0.00001 681,-0.00006597,-0.00010846,-0.00025068,0.00123487,-0.00040654,-0.0010 5067,0.00506157,-0.00294185,-0.05241248,0.30825686,0.00290094,-0.00288 644,-0.00085092,0.00007404,0.00232270,0.00036155,-0.00233850,-0.001184 98,0.00022165,-0.00003177,-0.00408188,-0.00044862,0.00551310,-0.014808 55,0.01165085,-0.03441420,0.12929866,-0.14328174,0.00009728,-0.0000074 5,0.00008633,0.00038412,-0.00008433,0.00008522,-0.00038995,-0.00079653 ,0.00065501,-0.00065820,-0.00028173,0.00053533,-0.00011383,0.00011035, 0.00028935,-0.00022748,-0.00049706,0.00041269,-0.00000766,0.00001783,- 0.00001872,0.00149312,0.00031435,0.00111403,-0.00771894,0.03037505,-0. 01282071,0.03543793,-0.13781001,0.14200869||-0.00002354,-0.00000244,0. 00004730,-0.00004292,0.00007336,0.00005651,0.00000424,-0.00003915,-0.0 0007888,0.00000915,0.00004622,-0.00003247,-0.00000695,0.00002620,-0.00 000815,0.00000475,0.00000782,-0.00001852,-0.00000696,0.00002259,0.0000 0919,0.00001169,0.00001026,0.00006279,-0.00002026,-0.00001892,0.000051 04,-0.00001618,-0.00004315,-0.00000372,0.00000532,-0.00000136,-0.00002 101,0.00000645,-0.00003545,-0.00002295,0.00001481,-0.00002290,-0.00003 506,0.00002674,0.00000381,0.00000876,0.00004981,-0.00002491,-0.0000180 9,-0.00001614,-0.00000196,0.00000326|||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 24 13:23:17 2015.