Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6820. 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 19-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\endo_ts_b3lyp_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63813 0.70394 1.44843 C 0.63817 -0.70401 1.4484 C 1.02845 -1.35669 0.28686 C 2.11888 -0.77124 -0.57837 C 2.11885 0.77132 -0.57832 C 1.02837 1.35668 0.2869 H 0.17633 1.24933 2.26618 H 0.17639 -1.24945 2.26613 H 0.87411 -2.43008 0.18476 H 3.09245 -1.13686 -0.18667 H 3.0924 1.13695 -0.18655 H 0.87401 2.43007 0.18486 H 2.05628 -1.15692 -1.61272 H 2.05629 1.15706 -1.61266 C -2.36613 -0.00002 0.32401 C -0.58465 -0.69966 -0.95998 C -0.58465 0.6997 -0.95994 H -2.19979 -0.00004 1.4092 H -0.2573 -1.41435 -1.69066 H -0.25734 1.41441 -1.69062 H -3.41169 -0.00002 -0.00848 O -1.71138 1.16425 -0.24797 O -1.71136 -1.16426 -0.24802 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.142 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0431 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0434 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.147 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8889 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0061 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1239 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5324 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.51 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.2417 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.1055 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8092 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6439 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 111.0932 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2086 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.4163 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3413 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.809 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2086 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.4164 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6437 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 111.0933 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3414 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0051 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1234 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.5341 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5097 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2436 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.1061 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3554 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.714 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7136 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0664 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0663 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4975 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8611 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8416 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 101.9213 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7543 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2173 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5738 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.8629 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.8442 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 101.9215 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7529 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2167 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5731 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1302 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1302 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1177 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.1185 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.4314 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.0594 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.1031 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 155.535 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.0258 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.9305 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4295 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.0566 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.1019 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5367 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0227 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.9319 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7126 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.838 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -158.3115 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.6918 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.7576 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 45.0929 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 68.1163 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.3332 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -56.4827 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.258 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -169.2691 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.6697 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -63.9866 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 69.4862 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -178.9144 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 179.2756 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -47.2515 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 64.3479 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0024 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6486 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.9707 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6536 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0026 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.3781 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.9658 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.3832 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0025 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.7165 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.6925 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -68.1153 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -86.8338 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 69.7571 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 171.3343 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 158.3156 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -45.0935 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 56.4837 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.257 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 169.2701 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.6709 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 63.9874 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -69.4855 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 178.9153 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -179.2747 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 47.2524 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -64.3468 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.229 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.648 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7471 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2301 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6472 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7462 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0006 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 103.5731 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -110.0101 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -103.5694 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0043 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.4211 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 110.008 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.4183 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0015 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 108.3981 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5282 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1899 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -108.3977 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5306 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1875 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638128 0.703935 1.448427 2 6 0 0.638166 -0.704009 1.448401 3 6 0 1.028454 -1.356695 0.286857 4 6 0 2.118877 -0.771244 -0.578369 5 6 0 2.118853 0.771318 -0.578323 6 6 0 1.028372 1.356682 0.286896 7 1 0 0.176331 1.249329 2.266178 8 1 0 0.176393 -1.249455 2.266132 9 1 0 0.874106 -2.430081 0.184755 10 1 0 3.092454 -1.136864 -0.186667 11 1 0 3.092401 1.136945 -0.186554 12 1 0 0.874005 2.430073 0.184857 13 1 0 2.056284 -1.156923 -1.612723 14 1 0 2.056293 1.157058 -1.612656 15 6 0 -2.366126 -0.000020 0.324014 16 6 0 -0.584654 -0.699660 -0.959978 17 6 0 -0.584649 0.699695 -0.959936 18 1 0 -2.199786 -0.000045 1.409197 19 1 0 -0.257304 -1.414346 -1.690660 20 1 0 -0.257340 1.414405 -1.690618 21 1 0 -3.411686 -0.000023 -0.008477 22 8 0 -1.711377 1.164249 -0.247973 23 8 0 -1.711356 -1.164259 -0.248021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407944 0.000000 3 C 2.397456 1.388347 0.000000 4 C 2.911473 2.510941 1.510096 0.000000 5 C 2.510937 2.911466 2.542822 1.542562 0.000000 6 C 1.388353 2.397457 2.713377 2.542824 1.510101 7 H 1.086015 2.167390 3.381595 3.993451 3.477509 8 H 2.167389 1.086015 2.157554 3.477516 3.993444 9 H 3.387419 2.152160 1.089222 2.209876 3.518613 10 H 3.476462 2.980661 2.129001 1.111288 2.177717 11 H 2.980624 3.476415 3.271427 2.177717 1.111288 12 H 2.152162 3.387423 3.791289 3.518615 2.209877 13 H 3.852869 3.403920 2.169043 1.105692 2.189066 14 H 3.403930 3.852885 3.314145 2.189067 1.105692 15 C 3.284113 3.284146 3.655834 4.639432 4.639419 16 C 3.043959 2.701036 2.142057 2.731269 3.101352 17 C 2.701002 3.043969 2.895744 3.101340 2.731242 18 H 2.924189 2.924222 3.677184 4.816224 4.816210 19 H 3.891373 3.340681 2.359464 2.701297 3.414754 20 H 3.340694 3.891407 3.639048 3.414757 2.701306 21 H 4.361092 4.361123 4.652163 5.613082 5.613070 22 O 2.934252 3.447960 3.761366 4.304200 3.864478 23 O 3.447921 2.934268 2.798157 3.864489 4.304191 6 7 8 9 10 6 C 0.000000 7 H 2.157558 0.000000 8 H 3.381596 2.498784 0.000000 9 H 3.791280 4.284538 2.492551 0.000000 10 H 3.271463 4.496014 3.812127 2.594500 0.000000 11 H 2.129003 3.812085 4.495962 4.216916 2.273809 12 H 1.089224 2.492549 4.284541 4.860154 4.216940 13 H 3.314116 4.936613 4.311388 2.499881 1.762863 14 H 2.169048 4.311395 4.936631 4.182800 2.892949 15 C 3.655767 3.434671 3.434722 4.052616 5.599045 16 C 2.895702 3.845223 3.359948 2.536287 3.782893 17 C 2.141975 3.359911 3.845242 3.637826 4.182341 18 H 3.677128 2.818028 2.818083 4.105258 5.643310 19 H 3.638995 4.789548 3.983903 2.414330 3.682373 20 H 2.359438 3.983912 4.789587 4.424620 4.471237 21 H 4.652097 4.428183 4.428232 4.930571 6.605149 22 O 2.798096 3.145097 3.963630 4.448728 5.326882 23 O 3.761302 3.963580 3.145126 2.911050 4.804280 11 12 13 14 15 11 H 0.000000 12 H 2.594496 0.000000 13 H 2.892979 4.182776 0.000000 14 H 1.762864 2.499885 2.313981 0.000000 15 C 5.599008 4.052551 4.964583 4.964606 0.000000 16 C 4.182348 3.637796 2.758572 3.293629 2.304729 17 C 3.782857 2.536224 3.293583 2.758586 2.304732 18 H 5.643262 4.105201 5.346447 5.346465 1.097858 19 H 4.471235 4.424588 2.329169 3.459904 3.241352 20 H 3.682385 2.414318 3.459863 2.329207 3.241345 21 H 6.605116 4.930506 5.814699 5.814725 1.097154 22 O 4.804248 2.910988 4.630945 4.007212 1.453061 23 O 5.326856 4.448674 4.007191 4.630974 1.453066 16 17 18 19 20 16 C 0.000000 17 C 1.399355 0.000000 18 H 2.951458 2.951456 0.000000 19 H 1.073234 2.260593 3.922065 0.000000 20 H 2.260584 1.073237 3.922068 2.828751 0.000000 21 H 3.063814 3.063824 1.865074 3.844499 3.844490 22 O 2.291422 1.411459 2.083347 3.293148 2.063499 23 O 1.411450 2.291422 2.083346 2.063497 3.293138 21 22 23 21 H 0.000000 22 O 2.074594 0.000000 23 O 2.074596 2.328508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.600289 0.703935 1.452540 2 6 0 0.600327 -0.704009 1.452514 3 6 0 0.990615 -1.356695 0.290970 4 6 0 2.081038 -0.771244 -0.574256 5 6 0 2.081014 0.771318 -0.574210 6 6 0 0.990533 1.356682 0.291009 7 1 0 0.138492 1.249329 2.270291 8 1 0 0.138554 -1.249455 2.270245 9 1 0 0.836267 -2.430081 0.188868 10 1 0 3.054615 -1.136864 -0.182554 11 1 0 3.054562 1.136945 -0.182441 12 1 0 0.836166 2.430073 0.188970 13 1 0 2.018445 -1.156923 -1.608610 14 1 0 2.018454 1.157058 -1.608543 15 6 0 -2.403965 -0.000020 0.328127 16 6 0 -0.622493 -0.699660 -0.955865 17 6 0 -0.622488 0.699695 -0.955823 18 1 0 -2.237625 -0.000045 1.413310 19 1 0 -0.295143 -1.414346 -1.686547 20 1 0 -0.295179 1.414405 -1.686505 21 1 0 -3.449525 -0.000023 -0.004364 22 8 0 -1.749216 1.164249 -0.243860 23 8 0 -1.749195 -1.164259 -0.243908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533480 1.0814458 0.9942999 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134381452426 1.330244260764 2.744902520516 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134381452426 1.330244260764 2.744902520516 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134381452426 1.330244260764 2.744902520516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134381452426 1.330244260764 2.744902520516 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134453286972 -1.330384309674 2.744853387637 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134453286972 -1.330384309674 2.744853387637 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134453286972 -1.330384309674 2.744853387637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134453286972 -1.330384309674 2.744853387637 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871990731491 -2.563782093526 0.549853336340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.871990731491 -2.563782093526 0.549853336340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.871990731491 -2.563782093526 0.549853336340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871990731491 -2.563782093526 0.549853336340 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.932591560115 -1.457440019977 -1.085186846712 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.932591560115 -1.457440019977 -1.085186846712 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.932591560115 -1.457440019977 -1.085186846712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.932591560115 -1.457440019977 -1.085186846712 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.932546179349 1.457579703019 -1.085099919310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.932546179349 1.457579703019 -1.085099919310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.932546179349 1.457579703019 -1.085099919310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.932546179349 1.457579703019 -1.085099919310 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.871835725860 2.563757331743 0.549927035660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.871835725860 2.563757331743 0.549927035660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.871835725860 2.563757331743 0.549927035660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.871835725860 2.563757331743 0.549927035660 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.261711583772 2.360889547099 4.290227955410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.261711583772 2.360889547099 4.290227955410 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.261828791078 -2.361127878136 4.290141028008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.261828791078 -2.361127878136 4.290141028008 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.580315301356 -4.592187671135 0.356908518721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.580315301356 -4.592187671135 0.356908518721 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.772385465871 -2.148361671428 -0.344977341008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.772385465871 -2.148361671428 -0.344977341008 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.772285270088 2.148514617062 -0.344763801955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.772285270088 2.148514617062 -0.344763801955 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.580124352881 4.592172352512 0.357101270786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.580124352881 4.592172352512 0.357101270786 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814307939115 -2.186267706291 -3.039832631166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.814307939115 -2.186267706291 -3.039832631166 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.814324905640 2.186522660410 -3.039706019516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.814324905640 2.186522660410 -3.039706019516 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542835828724 -0.000037952355 0.620069890260 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542835828724 -0.000037952355 0.620069890260 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542835828724 -0.000037952355 0.620069890260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542835828724 -0.000037952355 0.620069890260 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176341622920 -1.322165912394 -1.806323346556 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176341622920 -1.322165912394 -1.806323346556 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176341622920 -1.322165912394 -1.806323346556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176341622920 -1.322165912394 -1.806323346556 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176332199090 1.322231800290 -1.806243978058 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176332199090 1.322231800290 -1.806243978058 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176332199090 1.322231800290 -1.806243978058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176332199090 1.322231800290 -1.806243978058 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228498783779 -0.000085192560 2.670768564323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228498783779 -0.000085192560 2.670768564323 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557739760654 -2.672726717600 -3.187112216785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557739760654 -2.672726717600 -3.187112216785 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.557807840928 2.672837970526 -3.187032848288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.557807840928 2.672837970526 -3.187032848288 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518657884224 -0.000043640063 -0.008247041389 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518657884224 -0.000043640063 -0.008247041389 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305539553577 2.200111614258 -0.460828891311 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305539553577 2.200111614258 -0.460828891311 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305539553577 2.200111614258 -0.460828891311 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305539553577 2.200111614258 -0.460828891311 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305499828061 -2.200130803975 -0.460919598165 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305499828061 -2.200130803975 -0.460919598165 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305499828061 -2.200130803975 -0.460919598165 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305499828061 -2.200130803975 -0.460919598165 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6052229583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485115206 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.71D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 390 with 72 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. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23176 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43126 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58076 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02907 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17239 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51504 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01601 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00001 -0.00006 -0.00014 0.00016 2 2S -0.00008 0.00002 -0.00013 -0.00024 0.00048 3 2PX 0.00004 -0.00004 0.00009 0.00004 0.00000 4 2PY -0.00001 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00089 -0.00023 0.00131 -0.00004 -0.00142 7 3PX -0.00006 0.00002 -0.00006 -0.00006 0.00032 8 3PY -0.00027 0.00009 0.00025 -0.00031 0.00161 9 3PZ -0.00028 0.00011 -0.00036 -0.00015 -0.00004 10 4XX -0.00006 0.00004 -0.00011 -0.00013 0.00018 11 4YY -0.00004 0.00004 -0.00006 -0.00013 0.00015 12 4ZZ -0.00003 0.00002 -0.00004 -0.00011 0.00011 13 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 14 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 17 2S 0.00008 -0.00003 -0.00013 -0.00024 -0.00048 18 2PX -0.00006 -0.00001 0.00009 0.00004 0.00000 19 2PY -0.00002 -0.00002 -0.00002 -0.00005 0.00004 20 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 21 3S -0.00087 0.00031 0.00131 -0.00004 0.00142 22 3PX 0.00006 -0.00002 -0.00006 -0.00006 -0.00032 23 3PY -0.00027 0.00007 -0.00025 0.00031 0.00161 24 3PZ 0.00029 -0.00007 -0.00036 -0.00015 0.00004 25 4XX 0.00008 0.00000 -0.00011 -0.00013 -0.00018 26 4YY 0.00006 0.00001 -0.00006 -0.00013 -0.00015 27 4ZZ 0.00004 0.00000 -0.00004 -0.00011 -0.00011 28 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 29 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 30 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 -0.00003 0.00017 -0.00048 -0.00101 33 2PX -0.00006 -0.00004 -0.00002 0.00004 -0.00003 34 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 36 3S 0.00094 0.00015 -0.00123 0.00201 0.00438 37 3PX 0.00018 0.00019 0.00029 -0.00110 -0.00154 38 3PY 0.00037 0.00001 -0.00060 0.00031 0.00116 39 3PZ -0.00025 -0.00023 -0.00042 -0.00013 0.00011 40 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 44 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 0.00001 -0.00002 -0.00007 -0.00004 47 2S 0.00013 0.00004 -0.00005 -0.00012 -0.00011 48 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 51 3S -0.00098 -0.00021 0.00014 0.00028 -0.00031 52 3PX 0.00051 0.00008 -0.00023 -0.00036 -0.00039 53 3PY -0.00010 0.00011 0.00017 -0.00004 -0.00019 54 3PZ -0.00011 -0.00005 0.00008 -0.00035 -0.00053 55 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 56 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00002 0.00001 -0.00001 -0.00003 -0.00003 58 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 59 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 62 2S -0.00009 0.00011 -0.00005 -0.00012 0.00011 63 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 66 3S 0.00070 -0.00072 0.00014 0.00028 0.00031 67 3PX -0.00037 0.00035 -0.00023 -0.00036 0.00039 68 3PY -0.00015 -0.00004 -0.00017 0.00004 -0.00019 69 3PZ 0.00007 -0.00010 0.00008 -0.00035 0.00053 70 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY -0.00001 0.00003 -0.00003 -0.00006 0.00005 72 4ZZ -0.00001 0.00002 -0.00001 -0.00003 0.00003 73 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 74 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 76 6 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 77 2S 0.00007 -0.00008 0.00017 -0.00048 0.00101 78 2PX 0.00003 -0.00006 -0.00002 0.00004 0.00003 79 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 80 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 81 3S -0.00069 0.00065 -0.00123 0.00201 -0.00438 82 3PX -0.00005 0.00026 0.00029 -0.00111 0.00154 83 3PY 0.00030 -0.00021 0.00060 -0.00031 0.00116 84 3PZ 0.00008 -0.00033 -0.00042 -0.00013 -0.00011 85 4XX -0.00003 0.00003 0.00004 -0.00004 0.00007 86 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 87 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 88 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 89 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 90 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 91 7 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 92 2S 0.00003 -0.00002 -0.00023 -0.00002 -0.00006 93 8 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 94 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 95 9 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 96 2S 0.00004 -0.00001 -0.00016 -0.00016 -0.00019 97 10 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 98 2S -0.00010 0.00000 0.00008 0.00039 0.00043 99 11 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 100 2S 0.00008 -0.00006 0.00008 0.00039 -0.00043 101 12 H 1S -0.00001 0.00002 0.00001 -0.00010 0.00014 102 2S -0.00004 0.00002 -0.00016 -0.00016 0.00019 103 13 H 1S 0.00007 0.00002 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 105 14 H 1S -0.00005 0.00005 -0.00002 -0.00005 0.00005 106 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00008 0.00026 0.04856 -0.00063 0.00000 109 2PX 0.00005 0.00017 0.00075 0.00005 0.00000 110 2PY -0.00038 0.00012 0.00000 0.00000 0.00012 111 2PZ -0.00005 -0.00017 -0.00055 -0.00008 0.00000 112 3S -0.00080 -0.00261 -0.01419 0.00283 0.00000 113 3PX -0.00017 -0.00055 -0.00099 0.00136 0.00000 114 3PY 0.00103 -0.00032 0.00000 0.00000 0.00018 115 3PZ 0.00017 0.00056 0.00022 -0.00067 0.00000 116 4XX 0.00004 0.00013 -0.00869 0.00008 0.00000 117 4YY 0.00013 0.00041 -0.00878 -0.00001 0.00000 118 4ZZ 0.00003 0.00011 -0.00871 -0.00005 0.00000 119 4XY -0.00016 0.00005 0.00000 0.00000 0.00000 120 4XZ -0.00003 -0.00010 0.00003 -0.00022 0.00000 121 4YZ 0.00017 -0.00005 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00015 0.70183 0.70269 123 2S 0.00018 0.00018 -0.00042 0.03469 0.03583 124 2PX -0.00026 -0.00009 -0.00001 -0.00032 -0.00027 125 2PY -0.00013 -0.00009 -0.00014 -0.00022 0.00013 126 2PZ 0.00016 0.00005 0.00000 0.00053 0.00063 127 3S -0.00192 -0.00085 0.00097 -0.00805 -0.02102 128 3PX 0.00120 0.00012 -0.00072 -0.00015 0.00040 129 3PY 0.00064 0.00037 0.00052 0.00078 -0.00507 130 3PZ -0.00082 -0.00001 0.00075 -0.00103 -0.00366 131 4XX 0.00014 0.00003 0.00007 -0.00633 -0.00606 132 4YY 0.00013 -0.00005 -0.00004 -0.00637 -0.00573 133 4ZZ 0.00006 0.00000 -0.00006 -0.00633 -0.00601 134 4XY 0.00007 0.00006 -0.00004 0.00007 -0.00005 135 4XZ -0.00007 -0.00002 -0.00015 -0.00017 -0.00015 136 4YZ -0.00005 -0.00006 -0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70233 -0.70219 138 2S -0.00005 0.00025 -0.00042 0.03471 -0.03580 139 2PX 0.00017 -0.00022 -0.00001 -0.00032 0.00027 140 2PY -0.00005 0.00015 0.00014 0.00022 0.00013 141 2PZ -0.00011 0.00014 0.00000 0.00053 -0.00063 142 3S 0.00111 -0.00178 0.00097 -0.00807 0.02101 143 3PX -0.00093 0.00078 -0.00072 -0.00015 -0.00040 144 3PY 0.00032 -0.00066 -0.00052 -0.00078 -0.00507 145 3PZ 0.00068 -0.00047 0.00075 -0.00104 0.00366 146 4XX -0.00010 0.00010 0.00007 -0.00634 0.00605 147 4YY -0.00014 0.00003 -0.00004 -0.00637 0.00572 148 4ZZ -0.00005 0.00003 -0.00006 -0.00633 0.00600 149 4XY 0.00003 -0.00009 0.00004 -0.00007 -0.00005 150 4XZ 0.00005 -0.00006 -0.00015 -0.00017 0.00015 151 4YZ -0.00001 0.00007 0.00001 -0.00011 0.00003 152 18 H 1S 0.00004 0.00014 -0.00007 -0.00013 0.00000 153 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 154 19 H 1S 0.00006 0.00010 0.00006 -0.00022 -0.00011 155 2S 0.00002 0.00015 0.00034 0.00161 0.00052 156 20 H 1S 0.00001 0.00012 0.00006 -0.00022 0.00011 157 2S 0.00006 0.00014 0.00034 0.00161 -0.00052 158 21 H 1S 0.00005 0.00016 -0.00019 -0.00008 0.00000 159 2S 0.00002 0.00008 0.00242 0.00011 0.00000 160 22 O 1S -0.46437 0.87741 -0.00008 -0.00004 0.00015 161 2S -0.01198 0.02277 -0.00008 0.00002 0.00046 162 2PX -0.00012 0.00021 0.00008 -0.00008 0.00005 163 2PY 0.00041 -0.00075 0.00000 -0.00003 -0.00004 164 2PZ 0.00006 -0.00007 -0.00006 0.00007 -0.00001 165 3S -0.00622 0.01144 0.00171 0.00047 -0.00429 166 3PX -0.00027 0.00029 -0.00059 0.00046 -0.00080 167 3PY 0.00009 -0.00039 0.00011 0.00059 0.00050 168 3PZ 0.00008 -0.00012 0.00043 -0.00024 0.00001 169 4XX 0.00385 -0.00723 -0.00019 -0.00020 0.00042 170 4YY 0.00384 -0.00732 -0.00051 -0.00005 0.00042 171 4ZZ 0.00385 -0.00722 -0.00007 -0.00008 0.00036 172 4XY 0.00001 0.00000 -0.00017 0.00008 -0.00015 173 4XZ 0.00000 0.00004 0.00017 0.00028 -0.00034 174 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.87741 0.46438 -0.00008 -0.00004 -0.00015 176 2S 0.02271 0.01209 -0.00008 0.00002 -0.00046 177 2PX 0.00022 0.00011 0.00008 -0.00008 -0.00005 178 2PY 0.00076 0.00039 0.00000 0.00003 -0.00004 179 2PZ -0.00009 -0.00003 -0.00006 0.00007 0.00001 180 3S 0.01158 0.00596 0.00171 0.00046 0.00429 181 3PX 0.00038 0.00009 -0.00059 0.00046 0.00080 182 3PY 0.00029 0.00027 -0.00011 -0.00060 0.00050 183 3PZ -0.00014 -0.00006 0.00043 -0.00024 -0.00001 184 4XX -0.00725 -0.00381 -0.00019 -0.00020 -0.00042 185 4YY -0.00729 -0.00390 -0.00051 -0.00005 -0.00042 186 4ZZ -0.00725 -0.00381 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 0.00000 0.00017 -0.00008 -0.00015 188 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 189 4YZ -0.00001 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.01105 -0.00923 -0.00548 -0.00333 0.70086 2 2S 0.00009 -0.00018 -0.00029 -0.00030 0.03497 3 2PX -0.00012 0.00008 -0.00003 -0.00001 -0.00016 4 2PY -0.00005 0.00013 0.00010 -0.00001 0.00011 5 2PZ 0.00016 0.00002 0.00002 0.00013 -0.00030 6 3S 0.00462 -0.00941 -0.00103 -0.00291 -0.00826 7 3PX 0.00082 -0.00229 -0.00009 -0.00078 0.00012 8 3PY 0.00051 0.00022 -0.00019 0.00032 -0.00068 9 3PZ -0.00222 0.00515 0.00028 0.00118 0.00128 10 4XX -0.00025 0.00013 0.00003 -0.00002 -0.00661 11 4YY -0.00020 0.00022 0.00006 0.00000 -0.00669 12 4ZZ -0.00025 0.00015 0.00006 0.00001 -0.00653 13 4XY -0.00007 0.00007 0.00001 -0.00003 -0.00001 14 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 15 4YZ 0.00012 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142 3S 0.49975 143 3PX 0.22993 144 3PY 0.17296 145 3PZ 0.28462 146 4XX -0.00429 147 4YY 0.00768 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31008 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53160 157 2S 0.30282 158 21 H 1S 0.53920 159 2S 0.31089 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91390 163 2PY 0.95083 164 2PZ 1.03257 165 3S 1.02314 166 3PX 0.50562 167 3PY 0.56736 168 3PZ 0.59992 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91390 178 2PY 0.95083 179 2PZ 1.03256 180 3S 1.02313 181 3PX 0.50562 182 3PY 0.56737 183 3PZ 0.59991 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882626 0.551370 -0.040479 -0.029304 -0.024936 0.527991 2 C 0.551370 4.882598 0.528002 -0.024936 -0.029302 -0.040477 3 C -0.040479 0.528002 5.034191 0.365907 -0.038508 -0.023547 4 C -0.029304 -0.024936 0.365907 5.086064 0.334344 -0.038506 5 C -0.024936 -0.029302 -0.038508 0.334344 5.086077 0.365899 6 C 0.527991 -0.040477 -0.023547 -0.038506 0.365899 5.034203 7 H 0.368952 -0.050670 0.005937 -0.000131 0.005176 -0.050518 8 H -0.050671 0.368951 -0.050518 0.005176 -0.000131 0.005937 9 H 0.006847 -0.036893 0.361981 -0.051168 0.005494 0.000278 10 H 0.002366 -0.006290 -0.033027 0.363287 -0.035439 0.002073 11 H -0.006290 0.002366 0.002072 -0.035438 0.363286 -0.033025 12 H -0.036893 0.006847 0.000278 0.005493 -0.051167 0.361981 13 H 0.000771 0.004050 -0.039163 0.359015 -0.030677 0.002019 14 H 0.004050 0.000771 0.002020 -0.030678 0.359015 -0.039162 15 C -0.000108 -0.000109 0.000364 -0.000034 -0.000034 0.000364 16 C -0.036081 -0.021700 0.159097 -0.025143 -0.012984 -0.012647 17 C -0.021706 -0.036076 -0.012645 -0.012983 -0.025150 0.159107 18 H -0.000764 -0.000763 0.001403 -0.000039 -0.000039 0.001403 19 H 0.001386 0.000169 -0.034840 -0.002550 0.000142 0.002269 20 H 0.000170 0.001386 0.002269 0.000142 -0.002550 -0.034844 21 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 22 O 0.003096 0.002954 -0.000166 0.000257 0.000866 -0.032978 23 O 0.002955 0.003096 -0.032974 0.000865 0.000257 -0.000166 7 8 9 10 11 12 1 C 0.368952 -0.050671 0.006847 0.002366 -0.006290 -0.036893 2 C -0.050670 0.368951 -0.036893 -0.006290 0.002366 0.006847 3 C 0.005937 -0.050518 0.361981 -0.033027 0.002072 0.000278 4 C -0.000131 0.005176 -0.051168 0.363287 -0.035438 0.005493 5 C 0.005176 -0.000131 0.005494 -0.035439 0.363286 -0.051167 6 C -0.050518 0.005937 0.000278 0.002073 -0.033025 0.361981 7 H 0.612710 -0.007235 -0.000140 0.000005 -0.000024 -0.007364 8 H -0.007235 0.612712 -0.007364 -0.000024 0.000005 -0.000140 9 H -0.000140 -0.007364 0.607345 -0.000898 -0.000119 -0.000004 10 H 0.000005 -0.000024 -0.000898 0.608938 -0.011027 -0.000119 11 H -0.000024 0.000005 -0.000119 -0.011027 0.608935 -0.000898 12 H -0.007364 -0.000140 -0.000004 -0.000119 -0.000898 0.607345 13 H 0.000015 -0.000175 -0.001365 -0.042683 0.004905 -0.000179 14 H -0.000175 0.000015 -0.000179 0.004905 -0.042682 -0.001365 15 C -0.000235 -0.000235 -0.000118 0.000001 0.000001 -0.000118 16 C 0.000524 0.000658 -0.014491 0.002910 0.000493 0.001638 17 C 0.000657 0.000524 0.001638 0.000493 0.002911 -0.014493 18 H 0.001128 0.001128 -0.000006 0.000002 0.000002 -0.000006 19 H 0.000013 -0.000176 -0.000545 -0.000344 0.000025 -0.000062 20 H -0.000176 0.000013 -0.000062 0.000025 -0.000344 -0.000545 21 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 22 O 0.000094 -0.000046 -0.000020 -0.000001 -0.000042 0.001670 23 O -0.000046 0.000094 0.001669 -0.000042 -0.000001 -0.000020 13 14 15 16 17 18 1 C 0.000771 0.004050 -0.000108 -0.036081 -0.021706 -0.000764 2 C 0.004050 0.000771 -0.000109 -0.021700 -0.036076 -0.000763 3 C -0.039163 0.002020 0.000364 0.159097 -0.012645 0.001403 4 C 0.359015 -0.030678 -0.000034 -0.025143 -0.012983 -0.000039 5 C -0.030677 0.359015 -0.000034 -0.012984 -0.025150 -0.000039 6 C 0.002019 -0.039162 0.000364 -0.012647 0.159107 0.001403 7 H 0.000015 -0.000175 -0.000235 0.000524 0.000657 0.001128 8 H -0.000175 0.000015 -0.000235 0.000658 0.000524 0.001128 9 H -0.001365 -0.000179 -0.000118 -0.014491 0.001638 -0.000006 10 H -0.042683 0.004905 0.000001 0.002910 0.000493 0.000002 11 H 0.004905 -0.042682 0.000001 0.000493 0.002911 0.000002 12 H -0.000179 -0.001365 -0.000118 0.001638 -0.014493 -0.000006 13 H 0.627276 -0.012257 -0.000011 -0.006430 0.000641 -0.000003 14 H -0.012257 0.627274 -0.000011 0.000641 -0.006429 -0.000003 15 C -0.000011 -0.000011 4.669254 -0.053338 -0.053339 0.361531 16 C -0.006430 0.000641 -0.053338 4.932008 0.471491 0.003750 17 C 0.000641 -0.006429 -0.053339 0.471491 4.932020 0.003749 18 H -0.000003 -0.000003 0.361531 0.003750 0.003749 0.626089 19 H 0.008631 -0.000586 0.005552 0.367983 -0.040674 -0.000345 20 H -0.000586 0.008630 0.005552 -0.040673 0.367982 -0.000345 21 H 0.000000 0.000000 0.355661 0.004158 0.004158 -0.059681 22 O -0.000005 0.000187 0.250641 -0.036304 0.226594 -0.044659 23 O 0.000187 -0.000005 0.250637 0.226597 -0.036305 -0.044659 19 20 21 22 23 1 C 0.001386 0.000170 0.000462 0.003096 0.002955 2 C 0.000169 0.001386 0.000462 0.002954 0.003096 3 C -0.034840 0.002269 -0.000134 -0.000166 -0.032974 4 C -0.002550 0.000142 0.000005 0.000257 0.000865 5 C 0.000142 -0.002550 0.000005 0.000866 0.000257 6 C 0.002269 -0.034844 -0.000134 -0.032978 -0.000166 7 H 0.000013 -0.000176 -0.000005 0.000094 -0.000046 8 H -0.000176 0.000013 -0.000005 -0.000046 0.000094 9 H -0.000545 -0.000062 0.000001 -0.000020 0.001669 10 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 11 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 12 H -0.000062 -0.000545 0.000001 0.001670 -0.000020 13 H 0.008631 -0.000586 0.000000 -0.000005 0.000187 14 H -0.000586 0.008630 0.000000 0.000187 -0.000005 15 C 0.005552 0.005552 0.355661 0.250641 0.250637 16 C 0.367983 -0.040673 0.004158 -0.036304 0.226597 17 C -0.040674 0.367982 0.004158 0.226594 -0.036305 18 H -0.000345 -0.000345 -0.059681 -0.044659 -0.044659 19 H 0.562667 -0.001619 0.000066 0.002058 -0.034809 20 H -0.001619 0.562671 0.000066 -0.034809 0.002058 21 H 0.000066 0.000066 0.620093 -0.037545 -0.037544 22 O 0.002058 -0.034809 -0.037545 8.234608 -0.040874 23 O -0.034809 0.002058 -0.037544 -0.040874 8.234601 Mulliken charges: 1 1 C -0.105809 2 C -0.105804 3 C -0.157522 4 C -0.269646 5 C -0.269642 6 C -0.157521 7 H 0.121508 8 H 0.121508 9 H 0.128118 10 H 0.144888 11 H 0.144888 12 H 0.128119 13 H 0.126025 14 H 0.126025 15 C 0.208129 16 C 0.087843 17 C 0.087834 18 H 0.151126 19 H 0.165587 20 H 0.165587 21 H 0.149910 22 O -0.495577 23 O -0.495573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015699 2 C 0.015704 3 C -0.029404 4 C 0.001267 5 C 0.001271 6 C -0.029402 15 C 0.509165 16 C 0.253430 17 C 0.253420 22 O -0.495577 23 O -0.495573 APT charges: 1 1 C -0.497418 2 C -0.497409 3 C -0.482145 4 C -0.945892 5 C -0.945893 6 C -0.482155 7 H 0.489227 8 H 0.489229 9 H 0.466513 10 H 0.558159 11 H 0.558153 12 H 0.466517 13 H 0.407745 14 H 0.407756 15 C -0.524157 16 C -0.353731 17 C -0.353742 18 H 0.304458 19 H 0.483211 20 H 0.483216 21 H 0.634361 22 O -0.333007 23 O -0.332994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008191 2 C -0.008180 3 C -0.015632 4 C 0.020012 5 C 0.020015 6 C -0.015639 15 C 0.414662 16 C 0.129479 17 C 0.129474 22 O -0.333007 23 O -0.332994 Electronic spatial extent (au): = 1410.8883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7803 XY= 0.0001 XZ= -3.8734 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= 0.0001 XZ= -3.8734 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3728 YYY= 0.0001 ZZZ= -3.1492 XYY= 4.3874 XXY= -0.0004 XXZ= 2.3017 XZZ= -9.8003 YZZ= -0.0002 YYZ= -2.9593 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6894 YYYY= -455.1776 ZZZZ= -374.2076 XXXY= 0.0015 XXXZ= -9.5868 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= -10.5889 ZZZY= 0.0000 XXYY= -266.3772 XXZZ= -239.5865 YYZZ= -133.3009 XXYZ= 0.0000 YYXZ= -2.6226 ZZXY= 0.0000 N-N= 6.586052229583D+02 E-N=-2.482279512923D+03 KE= 4.957891613469D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027122 2 O -19.163902 29.027157 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.882046 7 O -10.187126 15.888954 8 O -10.186833 15.885225 9 O -10.186668 15.891346 10 O -10.168969 15.876888 11 O -10.168460 15.886274 12 O -1.082301 2.281189 13 O -0.993388 2.765546 14 O -0.837185 1.387764 15 O -0.757765 1.701612 16 O -0.738129 1.479144 17 O -0.733938 1.508609 18 O -0.638594 1.878891 19 O -0.608260 1.658036 20 O -0.605051 1.474633 21 O -0.588937 1.404262 22 O -0.528068 1.220379 23 O -0.500991 1.094778 24 O -0.491874 1.131466 25 O -0.473672 1.379835 26 O -0.455840 1.073751 27 O -0.443115 1.579160 28 O -0.425375 1.499260 29 O -0.410447 1.463112 30 O -0.399142 1.225080 31 O -0.392706 1.412518 32 O -0.383717 1.619342 33 O -0.360427 1.477994 34 O -0.355801 1.406794 35 O -0.342290 2.176057 36 O -0.331821 1.831805 37 O -0.323119 1.599429 38 O -0.319421 1.390267 39 O -0.273359 1.543146 40 O -0.198837 1.477042 41 O -0.186868 1.722647 42 V 0.005918 1.530626 43 V 0.019105 1.559270 44 V 0.078060 0.905452 45 V 0.101099 1.301764 46 V 0.106975 1.765937 47 V 0.113311 0.960003 48 V 0.129692 1.412730 49 V 0.136533 1.020816 50 V 0.141428 1.650678 51 V 0.145591 1.326921 52 V 0.165783 1.506852 53 V 0.171158 1.265991 54 V 0.177468 2.081879 55 V 0.186044 1.325551 56 V 0.193995 1.257334 57 V 0.201053 1.189930 58 V 0.204920 1.857567 59 V 0.242647 1.294872 60 V 0.243553 1.344160 61 V 0.246196 1.479935 62 V 0.309021 1.659786 63 V 0.313266 1.479138 64 V 0.327754 1.969934 65 V 0.360820 2.360601 66 V 0.434735 1.985493 67 V 0.467523 1.773563 68 V 0.477475 1.914357 69 V 0.497649 1.773050 70 V 0.506209 2.037222 71 V 0.524942 2.185393 72 V 0.535788 2.539174 73 V 0.537507 1.838529 74 V 0.567296 1.920572 75 V 0.568551 2.043422 76 V 0.577415 1.970503 77 V 0.583394 2.334116 78 V 0.604432 2.045923 79 V 0.641476 2.022157 80 V 0.652260 2.614658 81 V 0.659470 2.489372 82 V 0.688220 2.482711 83 V 0.702203 2.264457 84 V 0.726609 2.406915 85 V 0.744898 2.523350 86 V 0.774378 2.631086 87 V 0.775895 2.353984 88 V 0.801064 2.692997 89 V 0.816251 2.476590 90 V 0.837224 2.554412 91 V 0.837934 2.585394 92 V 0.848577 2.554625 93 V 0.848778 2.770749 94 V 0.863252 2.746141 95 V 0.864887 2.527265 96 V 0.880510 2.371584 97 V 0.884232 2.798278 98 V 0.892385 2.699377 99 V 0.893261 2.452104 100 V 0.907813 2.747454 101 V 0.938227 2.572214 102 V 0.944828 2.524418 103 V 0.954401 2.755066 104 V 0.962559 2.530188 105 V 0.982517 2.441552 106 V 1.029856 2.690028 107 V 1.064492 2.450771 108 V 1.086258 2.994048 109 V 1.122035 2.877229 110 V 1.144939 2.503247 111 V 1.147211 2.553992 112 V 1.196593 2.585870 113 V 1.224664 2.451409 114 V 1.231764 2.877032 115 V 1.245495 2.478257 116 V 1.297428 2.511403 117 V 1.344887 2.607511 118 V 1.374638 3.124209 119 V 1.431259 2.578133 120 V 1.440113 2.656701 121 V 1.463588 2.576141 122 V 1.476325 2.705524 123 V 1.480439 2.654424 124 V 1.543893 2.793777 125 V 1.580757 2.915874 126 V 1.633085 2.802588 127 V 1.652829 2.866696 128 V 1.657434 2.802539 129 V 1.710519 2.860734 130 V 1.726725 2.975189 131 V 1.756306 2.871168 132 V 1.763783 3.101074 133 V 1.787084 3.000125 134 V 1.854158 3.079458 135 V 1.867184 3.244073 136 V 1.890514 3.359355 137 V 1.904243 3.244851 138 V 1.937034 3.850754 139 V 1.971098 3.351425 140 V 1.985208 3.390082 141 V 1.994310 3.626917 142 V 2.017004 3.348436 143 V 2.027822 3.710597 144 V 2.029068 3.573597 145 V 2.070528 3.515231 146 V 2.094937 3.415741 147 V 2.120241 3.509918 148 V 2.152111 3.660090 149 V 2.172391 3.668686 150 V 2.198748 3.524771 151 V 2.241597 3.550231 152 V 2.248875 3.642913 153 V 2.288163 3.667025 154 V 2.297459 3.636181 155 V 2.319308 3.622394 156 V 2.328105 3.671578 157 V 2.367142 3.732945 158 V 2.407001 3.698379 159 V 2.410553 3.830579 160 V 2.447955 3.862728 161 V 2.458520 3.838735 162 V 2.462208 3.861128 163 V 2.515035 3.921318 164 V 2.548411 4.010367 165 V 2.594704 4.321077 166 V 2.632902 4.380360 167 V 2.658538 4.255581 168 V 2.685531 4.264802 169 V 2.695449 4.394491 170 V 2.700887 4.328803 171 V 2.735174 4.248743 172 V 2.755514 4.280755 173 V 2.839759 4.447436 174 V 2.853377 4.627052 175 V 2.869587 4.634595 176 V 2.939312 4.756078 177 V 3.125339 4.954455 178 V 3.133001 4.821328 179 V 4.016006 10.859664 180 V 4.118485 10.602735 181 V 4.151375 10.153215 182 V 4.247217 10.260335 183 V 4.287171 10.375059 184 V 4.389992 10.568912 185 V 4.421300 10.507651 186 V 4.464737 10.424747 187 V 4.521901 10.546742 188 V 4.645709 10.712814 189 V 4.892652 11.636392 Total kinetic energy from orbitals= 4.957891613469D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 -0.001 173.591 16.427 0.001 165.686 Calling FoFJK, ICntrl= 100147 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 0.004974115 -0.015247186 0.013696780 2 6 0.004971551 0.015248281 0.013697562 3 6 -0.011014920 0.001654617 -0.018260579 4 6 0.014048900 -0.008920684 -0.000104172 5 6 0.014048735 0.008921782 -0.000102030 6 6 -0.011013437 -0.001654811 -0.018259401 7 1 -0.001478738 0.000387736 -0.000141432 8 1 -0.001478551 -0.000387829 -0.000141812 9 1 0.001649199 -0.000155270 0.003611409 10 1 -0.005670655 0.002517249 -0.003751837 11 1 -0.005671164 -0.002517209 -0.003752179 12 1 0.001648524 0.000153965 0.003610896 13 1 -0.000763878 -0.000224738 0.004953742 14 1 -0.000764346 0.000224176 0.004953670 15 6 0.022877765 0.000000604 -0.021291485 16 6 -0.004293293 -0.014631760 0.020483432 17 6 -0.004293679 0.014632223 0.020482836 18 1 -0.008497565 -0.000000039 -0.002826945 19 1 -0.000364789 0.003914971 -0.011772479 20 1 -0.000364773 -0.003915593 -0.011771290 21 1 -0.000564991 -0.000000161 0.007630986 22 8 -0.003991654 -0.018076704 -0.000473370 23 8 -0.003992354 0.018076380 -0.000472301 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877765 RMS 0.009296955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478387 RMS 0.003591235 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32740 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41729 0.43884 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 0.55188 0.55184 -0.18633 0.18633 0.14235 D79 R21 D5 D11 D8 1 -0.14234 -0.13194 0.12184 -0.12184 0.12041 RFO step: Lambda0=4.218108865D-03 Lambda=-1.19714095D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930255 RMS(Int)= 0.00049636 Iteration 2 RMS(Cart)= 0.00048846 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66314 R2 2.62361 0.01191 0.00000 -0.00452 -0.00466 2.61895 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R7 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R8 4.04790 0.00084 0.00000 0.18359 0.18372 4.23162 R9 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R10 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R11 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R12 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R15 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R16 4.04775 0.00084 0.00000 0.18362 0.18375 4.23149 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R20 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R21 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R22 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R23 2.66725 -0.00893 0.00000 -0.03076 -0.03085 2.63641 R24 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R25 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63642 A1 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A2 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A3 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A4 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A5 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A6 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A7 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A8 2.09656 -0.00076 0.00000 -0.00753 -0.00768 2.08888 A9 1.70226 0.00252 0.00000 0.00320 0.00321 1.70548 A10 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A11 1.66228 0.00102 0.00000 -0.01265 -0.01281 1.64947 A12 1.71226 0.00001 0.00000 0.00309 0.00328 1.71554 A13 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A14 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A15 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A16 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A17 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A18 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A19 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A20 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A21 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A22 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A23 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A24 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A25 2.09448 0.00006 0.00000 0.00585 0.00600 2.10049 A26 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A27 1.70229 0.00252 0.00000 0.00320 0.00321 1.70550 A28 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02030 A29 1.66231 0.00102 0.00000 -0.01265 -0.01282 1.64950 A30 1.71227 0.00001 0.00000 0.00308 0.00327 1.71554 A31 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 A32 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A33 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A34 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A35 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A36 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A37 1.88253 -0.00061 0.00000 -0.00885 -0.00863 1.87390 A38 1.53312 0.00226 0.00000 0.00133 0.00049 1.53361 A39 1.77886 0.00558 0.00000 0.01672 0.01664 1.79550 A40 2.29955 -0.00319 0.00000 -0.03812 -0.03821 2.26134 A41 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A42 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A43 1.88256 -0.00061 0.00000 -0.00885 -0.00864 1.87393 A44 1.53317 0.00226 0.00000 0.00132 0.00048 1.53365 A45 1.77887 0.00558 0.00000 0.01672 0.01664 1.79550 A46 2.29952 -0.00319 0.00000 -0.03812 -0.03820 2.26132 A47 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A48 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A49 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A50 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.95166 0.00154 0.00000 0.02831 0.02844 -2.92322 D3 2.95168 -0.00154 0.00000 -0.02832 -0.02845 2.92323 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.61839 -0.00355 0.00000 0.01814 0.01811 -0.60029 D6 2.95064 0.00061 0.00000 0.01015 0.01011 2.96075 D7 1.13626 -0.00079 0.00000 0.00658 0.00638 1.14264 D8 2.71460 -0.00202 0.00000 0.04605 0.04607 2.76066 D9 0.00045 0.00214 0.00000 0.03807 0.03807 0.03852 D10 -1.81393 0.00074 0.00000 0.03450 0.03434 -1.77959 D11 0.61836 0.00355 0.00000 -0.01814 -0.01810 0.60026 D12 -2.95059 -0.00061 0.00000 -0.01017 -0.01013 -2.96072 D13 -1.13624 0.00079 0.00000 -0.00659 -0.00639 -1.14263 D14 -2.71463 0.00202 0.00000 -0.04605 -0.04606 -2.76069 D15 -0.00040 -0.00214 0.00000 -0.03808 -0.03808 -0.03848 D16 1.81395 -0.00074 0.00000 -0.03450 -0.03434 1.77961 D17 -0.58840 -0.00301 0.00000 0.01886 0.01878 -0.56962 D18 1.51561 -0.00251 0.00000 0.01670 0.01670 1.53231 D19 -2.76306 -0.00298 0.00000 0.01342 0.01346 -2.74960 D20 2.96168 0.00097 0.00000 0.01407 0.01395 2.97563 D21 -1.21750 0.00147 0.00000 0.01190 0.01187 -1.20563 D22 0.78702 0.00100 0.00000 0.00863 0.00863 0.79565 D23 1.18885 0.00059 0.00000 0.01617 0.01597 1.20482 D24 -2.99033 0.00109 0.00000 0.01401 0.01389 -2.97643 D25 -0.98581 0.00062 0.00000 0.01073 0.01065 -0.97516 D26 0.99934 -0.00063 0.00000 -0.00379 -0.00368 0.99566 D27 -2.95430 -0.00331 0.00000 -0.04670 -0.04665 -3.00095 D28 -1.00653 0.00050 0.00000 -0.00647 -0.00623 -1.01276 D29 -1.11678 -0.00138 0.00000 -0.00773 -0.00774 -1.12452 D30 1.21276 -0.00406 0.00000 -0.05064 -0.05070 1.16206 D31 -3.12264 -0.00025 0.00000 -0.01041 -0.01029 -3.13293 D32 3.12895 -0.00079 0.00000 -0.01006 -0.01005 3.11890 D33 -0.82469 -0.00347 0.00000 -0.05297 -0.05301 -0.87771 D34 1.12308 0.00034 0.00000 -0.01274 -0.01260 1.11049 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D36 2.08826 0.00132 0.00000 0.00157 0.00161 2.08987 D37 -2.18115 0.00176 0.00000 0.00413 0.00420 -2.17695 D38 -2.08835 -0.00132 0.00000 -0.00156 -0.00160 -2.08995 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.01373 0.00044 0.00000 0.00256 0.00259 2.01632 D41 2.18106 -0.00176 0.00000 -0.00412 -0.00419 2.17687 D42 -2.01382 -0.00044 0.00000 -0.00255 -0.00259 -2.01640 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 0.58846 0.00301 0.00000 -0.01886 -0.01878 0.56968 D45 -2.96169 -0.00097 0.00000 -0.01405 -0.01393 -2.97563 D46 -1.18884 -0.00059 0.00000 -0.01617 -0.01597 -1.20480 D47 -1.51554 0.00251 0.00000 -0.01670 -0.01671 -1.53225 D48 1.21749 -0.00147 0.00000 -0.01189 -0.01186 1.20563 D49 2.99035 -0.00109 0.00000 -0.01401 -0.01389 2.97645 D50 2.76313 0.00298 0.00000 -0.01343 -0.01347 2.74966 D51 -0.78703 -0.00100 0.00000 -0.00862 -0.00861 -0.79564 D52 0.98583 -0.00062 0.00000 -0.01073 -0.01065 0.97518 D53 -0.99932 0.00063 0.00000 0.00379 0.00368 -0.99564 D54 2.95432 0.00331 0.00000 0.04670 0.04664 3.00097 D55 1.00655 -0.00050 0.00000 0.00646 0.00623 1.01277 D56 1.11679 0.00138 0.00000 0.00773 0.00774 1.12453 D57 -1.21275 0.00406 0.00000 0.05064 0.05071 -1.16204 D58 3.12266 0.00025 0.00000 0.01041 0.01029 3.13295 D59 -3.12893 0.00079 0.00000 0.01006 0.01005 -3.11889 D60 0.82471 0.00347 0.00000 0.05297 0.05301 0.87772 D61 -1.12306 -0.00034 0.00000 0.01274 0.01259 -1.11047 D62 1.88895 0.00396 0.00000 0.05223 0.05245 1.94140 D63 -2.17552 -0.00393 0.00000 -0.01702 -0.01730 -2.19282 D64 -0.15267 -0.00084 0.00000 0.02008 0.02009 -0.13258 D65 -1.88897 -0.00396 0.00000 -0.05222 -0.05244 -1.94141 D66 2.17550 0.00393 0.00000 0.01703 0.01730 2.19280 D67 0.15265 0.00084 0.00000 -0.02008 -0.02008 0.13257 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.80769 0.00091 0.00000 -0.02776 -0.02743 1.78026 D70 -1.92004 -0.00473 0.00000 -0.01441 -0.01436 -1.93440 D71 -1.80763 -0.00091 0.00000 0.02775 0.02742 -1.78021 D72 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D73 2.55553 -0.00564 0.00000 0.01333 0.01305 2.56859 D74 1.92000 0.00473 0.00000 0.01442 0.01437 1.93437 D75 -2.55548 0.00564 0.00000 -0.01335 -0.01307 -2.56855 D76 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D77 1.89190 0.00059 0.00000 0.01091 0.01099 1.90290 D78 -0.09649 -0.00019 0.00000 0.01346 0.01337 -0.08312 D79 -2.77839 0.00602 0.00000 0.02788 0.02797 -2.75042 D80 -1.89190 -0.00059 0.00000 -0.01091 -0.01099 -1.90289 D81 0.09653 0.00019 0.00000 -0.01347 -0.01337 0.08315 D82 2.77835 -0.00602 0.00000 -0.02787 -0.02796 2.75039 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190891 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.004906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694524 0.704602 1.481552 2 6 0 0.694559 -0.704672 1.481524 3 6 0 1.070110 -1.362065 0.320719 4 6 0 2.136309 -0.776180 -0.578893 5 6 0 2.136287 0.776257 -0.578845 6 6 0 1.070036 1.362056 0.320765 7 1 0 0.217668 1.248366 2.293073 8 1 0 0.217727 -1.248490 2.293023 9 1 0 0.918472 -2.437003 0.236671 10 1 0 3.114701 -1.135465 -0.220861 11 1 0 3.114653 1.135547 -0.220749 12 1 0 0.918371 2.436995 0.236773 13 1 0 2.039093 -1.169422 -1.601928 14 1 0 2.039101 1.169559 -1.601859 15 6 0 -2.403897 -0.000021 0.274428 16 6 0 -0.634577 -0.693637 -0.968312 17 6 0 -0.634574 0.693669 -0.968274 18 1 0 -2.300801 -0.000045 1.366400 19 1 0 -0.282108 -1.380207 -1.720849 20 1 0 -0.282139 1.380265 -1.720804 21 1 0 -3.455729 -0.000023 -0.041927 22 8 0 -1.751479 1.150951 -0.268407 23 8 0 -1.751461 -1.150964 -0.268454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409274 0.000000 3 C 2.399940 1.385883 0.000000 4 C 2.918372 2.515765 1.513058 0.000000 5 C 2.515760 2.918364 2.553110 1.552437 0.000000 6 C 1.385886 2.399939 2.724121 2.553111 1.513060 7 H 1.087031 2.168039 3.381004 4.003518 3.485957 8 H 2.168038 1.087031 2.151613 3.485962 4.003510 9 H 3.386675 2.144940 1.088829 2.215086 3.531739 10 H 3.484439 2.990115 2.127208 1.102055 2.177183 11 H 2.990078 3.484393 3.272830 2.177183 1.102055 12 H 2.144940 3.386674 3.803016 3.531739 2.215085 13 H 3.850673 3.395798 2.161623 1.100314 2.200412 14 H 3.395806 3.850686 3.323307 2.200411 1.100314 15 C 3.399096 3.399123 3.731759 4.684447 4.684436 16 C 3.118240 2.787189 2.239275 2.799333 3.160689 17 C 2.787162 3.118246 2.965382 3.160675 2.799312 18 H 3.079247 3.079274 3.783065 4.906577 4.906564 19 H 3.944060 3.415467 2.448841 2.741833 3.435570 20 H 3.415476 3.944084 3.676516 3.435565 2.741839 21 H 4.476839 4.476865 4.740241 5.671123 5.671113 22 O 3.040480 3.533935 3.824093 4.350303 3.918098 23 O 3.533906 3.040496 2.890147 3.918111 4.350300 6 7 8 9 10 6 C 0.000000 7 H 2.151616 0.000000 8 H 3.381002 2.496856 0.000000 9 H 3.803011 4.278067 2.476326 0.000000 10 H 3.272862 4.516117 3.837297 2.593600 0.000000 11 H 2.127206 3.837258 4.516067 4.218479 2.271012 12 H 1.088830 2.476326 4.278067 4.873998 4.218502 13 H 3.323282 4.932983 4.300496 2.498600 1.750837 14 H 2.161626 4.300503 4.932998 4.200392 2.894340 15 C 3.731703 3.536381 3.536426 4.120490 5.655923 16 C 2.965350 3.890287 3.416225 2.627407 3.848504 17 C 2.239209 3.416194 3.890302 3.696613 4.238092 18 H 3.783016 2.959719 2.959768 4.192704 5.756409 19 H 3.676478 4.823975 4.047017 2.527863 3.721314 20 H 2.448819 4.047025 4.824005 4.454740 4.485226 21 H 4.740184 4.528194 4.528238 5.014989 6.670217 22 O 2.890093 3.232369 4.024427 4.500795 5.376772 23 O 3.824042 4.024385 3.232395 3.006258 4.866420 11 12 13 14 15 11 H 0.000000 12 H 2.593598 0.000000 13 H 2.894369 4.200367 0.000000 14 H 1.750839 2.498599 2.338981 0.000000 15 C 5.655891 4.120427 4.962698 4.962721 0.000000 16 C 4.238100 3.696584 2.788611 3.319854 2.270683 17 C 3.848475 2.627349 3.319808 2.788627 2.270686 18 H 5.756367 4.192647 5.386381 5.386398 1.096828 19 H 4.485232 4.454712 2.333784 3.450141 3.223047 20 H 3.721324 2.527846 3.450095 2.333817 3.223041 21 H 6.670189 5.014925 5.830452 5.830477 1.098377 22 O 4.866390 3.006196 4.640135 4.018325 1.430054 23 O 5.376754 4.500745 4.018308 4.640168 1.430057 16 17 18 19 20 16 C 0.000000 17 C 1.387306 0.000000 18 H 2.950975 2.950975 0.000000 19 H 1.077925 2.234181 3.938410 0.000000 20 H 2.234173 1.077927 3.938411 2.760472 0.000000 21 H 3.049293 3.049301 1.821330 3.846499 3.846491 22 O 2.267123 1.395133 2.073437 3.267323 2.078702 23 O 1.395127 2.267125 2.073436 2.078702 3.267315 21 22 23 21 H 0.000000 22 O 2.068937 0.000000 23 O 2.068939 2.301915 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.700234 0.704610 1.465572 2 6 0 0.700265 -0.704664 1.465551 3 6 0 1.042311 -1.362066 0.294441 4 6 0 2.082227 -0.776188 -0.635435 5 6 0 2.082209 0.776248 -0.635395 6 6 0 1.042244 1.362055 0.294472 7 1 0 0.246889 1.248379 2.290453 8 1 0 0.246942 -1.248476 2.290417 9 1 0 0.888319 -2.437004 0.214790 10 1 0 3.070501 -1.135473 -0.305656 11 1 0 3.070460 1.135539 -0.305556 12 1 0 0.888231 2.436994 0.214865 13 1 0 1.955660 -1.169436 -1.655252 14 1 0 1.955674 1.169544 -1.655198 15 6 0 -2.431588 -0.000014 0.347964 16 6 0 -0.698702 -0.693642 -0.945090 17 6 0 -0.698696 0.693664 -0.945060 18 1 0 -2.297164 -0.000032 1.436523 19 1 0 -0.368000 -1.380217 -1.707437 20 1 0 -0.368024 1.380255 -1.707408 21 1 0 -3.492075 -0.000016 0.061957 22 8 0 -1.795033 1.150953 -0.213398 23 8 0 -1.795021 -1.150962 -0.213431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376481 1.0404556 0.9659814 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9176113403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000003 -0.013853 0.000001 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121351 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 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 0.002930179 -0.004707038 0.004935184 2 6 0.002929410 0.004707271 0.004935351 3 6 -0.004618542 0.000730061 -0.006807269 4 6 0.004724466 -0.002881124 0.000218730 5 6 0.004724431 0.002881406 0.000219301 6 6 -0.004617387 -0.000729827 -0.006806407 7 1 -0.000908291 0.000056800 -0.000292893 8 1 -0.000908234 -0.000056839 -0.000292990 9 1 0.000905794 -0.000172251 0.001927939 10 1 -0.001480159 0.000607403 -0.001112477 11 1 -0.001480268 -0.000607413 -0.001112603 12 1 0.000905287 0.000171813 0.001927557 13 1 -0.000432353 -0.000035894 0.001383991 14 1 -0.000432555 0.000035755 0.001383980 15 6 0.005966135 0.000000180 -0.006587579 16 6 -0.000435916 -0.006639646 0.006958489 17 6 -0.000436989 0.006639557 0.006957780 18 1 -0.002965644 0.000000006 -0.000671528 19 1 -0.000161269 0.002436388 -0.004638922 20 1 -0.000160805 -0.002436508 -0.004638417 21 1 -0.000466688 -0.000000051 0.002491727 22 8 -0.001790270 -0.004433039 -0.000189526 23 8 -0.001790330 0.004432992 -0.000189418 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958489 RMS 0.003211099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890325 RMS 0.001175320 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41542 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.55904 -0.55901 -0.17959 0.17959 -0.14574 D79 R21 D5 D11 D8 1 0.14573 0.12719 -0.11962 0.11962 -0.11606 RFO step: Lambda0=5.915726652D-04 Lambda=-2.37079594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505685 RMS(Int)= 0.00048805 Iteration 2 RMS(Cart)= 0.00053729 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R2 2.61895 0.00389 0.00000 -0.00451 -0.00455 2.61439 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.85927 0.00122 0.00000 0.00298 0.00297 2.86223 R7 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R8 4.23162 0.00085 0.00000 0.11062 0.11066 4.34228 R9 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R10 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R11 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R12 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R15 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R16 4.23149 0.00085 0.00000 0.11074 0.11077 4.34226 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R20 2.70242 -0.00359 0.00000 -0.01190 -0.01185 2.69056 R21 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R22 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R23 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R24 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R25 2.63642 -0.00146 0.00000 -0.01139 -0.01141 2.62501 A1 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A2 2.09469 0.00005 0.00000 -0.00333 -0.00351 2.09117 A3 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A4 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A5 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A6 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A7 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10366 A8 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A9 1.70548 0.00112 0.00000 0.00243 0.00246 1.70793 A10 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A11 1.64947 0.00032 0.00000 -0.00910 -0.00918 1.64029 A12 1.71554 0.00007 0.00000 0.01324 0.01332 1.72887 A13 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A14 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A15 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A16 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A17 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A18 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A19 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A20 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A21 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A22 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A23 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A24 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A25 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A26 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A27 1.70550 0.00112 0.00000 0.00241 0.00244 1.70794 A28 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02441 A29 1.64950 0.00032 0.00000 -0.00912 -0.00920 1.64029 A30 1.71554 0.00007 0.00000 0.01323 0.01331 1.72886 A31 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A32 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A33 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A34 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A35 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A36 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A37 1.87390 -0.00034 0.00000 -0.00521 -0.00513 1.86877 A38 1.53361 0.00095 0.00000 0.01029 0.00993 1.54354 A39 1.79550 0.00236 0.00000 0.01205 0.01205 1.80755 A40 2.26134 -0.00151 0.00000 -0.03792 -0.03789 2.22345 A41 1.90476 -0.00104 0.00000 0.00228 0.00214 1.90690 A42 1.98581 0.00117 0.00000 0.02802 0.02795 2.01376 A43 1.87393 -0.00034 0.00000 -0.00523 -0.00516 1.86877 A44 1.53365 0.00095 0.00000 0.01025 0.00989 1.54354 A45 1.79550 0.00236 0.00000 0.01204 0.01204 1.80754 A46 2.26132 -0.00151 0.00000 -0.03790 -0.03787 2.22345 A47 1.90475 -0.00104 0.00000 0.00229 0.00215 1.90691 A48 1.98580 0.00117 0.00000 0.02803 0.02796 2.01376 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.92322 0.00073 0.00000 0.03062 0.03068 -2.89254 D3 2.92323 -0.00073 0.00000 -0.03064 -0.03070 2.89253 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60029 -0.00134 0.00000 0.01200 0.01199 -0.58830 D6 2.96075 0.00040 0.00000 0.01786 0.01780 2.97855 D7 1.14264 -0.00029 0.00000 0.00344 0.00335 1.14600 D8 2.76066 -0.00062 0.00000 0.04244 0.04245 2.80312 D9 0.03852 0.00112 0.00000 0.04831 0.04826 0.08678 D10 -1.77959 0.00043 0.00000 0.03388 0.03382 -1.74577 D11 0.60026 0.00134 0.00000 -0.01197 -0.01196 0.58830 D12 -2.96072 -0.00040 0.00000 -0.01790 -0.01783 -2.97855 D13 -1.14263 0.00029 0.00000 -0.00344 -0.00336 -1.14599 D14 -2.76069 0.00062 0.00000 -0.04242 -0.04243 -2.80312 D15 -0.03848 -0.00112 0.00000 -0.04835 -0.04830 -0.08678 D16 1.77961 -0.00043 0.00000 -0.03390 -0.03383 1.74578 D17 -0.56962 -0.00117 0.00000 0.01222 0.01219 -0.55742 D18 1.53231 -0.00098 0.00000 0.01519 0.01518 1.54750 D19 -2.74960 -0.00111 0.00000 0.01417 0.01417 -2.73543 D20 2.97563 0.00053 0.00000 0.02110 0.02109 2.99672 D21 -1.20563 0.00072 0.00000 0.02407 0.02408 -1.18155 D22 0.79565 0.00059 0.00000 0.02305 0.02307 0.81871 D23 1.20482 0.00033 0.00000 0.01011 0.01006 1.21488 D24 -2.97643 0.00052 0.00000 0.01308 0.01305 -2.96338 D25 -0.97516 0.00039 0.00000 0.01206 0.01204 -0.96312 D26 0.99566 -0.00027 0.00000 -0.00274 -0.00270 0.99296 D27 -3.00095 -0.00161 0.00000 -0.04059 -0.04058 -3.04153 D28 -1.01276 -0.00004 0.00000 -0.00866 -0.00849 -1.02125 D29 -1.12452 -0.00043 0.00000 -0.00445 -0.00447 -1.12898 D30 1.16206 -0.00176 0.00000 -0.04230 -0.04235 1.11971 D31 -3.13293 -0.00020 0.00000 -0.01038 -0.01025 3.14000 D32 3.11890 -0.00031 0.00000 -0.00891 -0.00889 3.11001 D33 -0.87771 -0.00164 0.00000 -0.04676 -0.04678 -0.92448 D34 1.11049 -0.00007 0.00000 -0.01484 -0.01468 1.09580 D35 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D36 2.08987 0.00050 0.00000 0.00439 0.00440 2.09427 D37 -2.17695 0.00068 0.00000 0.00611 0.00613 -2.17082 D38 -2.08995 -0.00050 0.00000 -0.00436 -0.00436 -2.09431 D39 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D40 2.01632 0.00017 0.00000 0.00173 0.00175 2.01807 D41 2.17687 -0.00068 0.00000 -0.00608 -0.00610 2.17078 D42 -2.01640 -0.00017 0.00000 -0.00170 -0.00172 -2.01812 D43 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D44 0.56968 0.00117 0.00000 -0.01225 -0.01223 0.55745 D45 -2.97563 -0.00053 0.00000 -0.02107 -0.02106 -2.99669 D46 -1.20480 -0.00033 0.00000 -0.01011 -0.01006 -1.21486 D47 -1.53225 0.00098 0.00000 -0.01522 -0.01522 -1.54746 D48 1.20563 -0.00072 0.00000 -0.02404 -0.02405 1.18158 D49 2.97645 -0.00052 0.00000 -0.01308 -0.01304 2.96341 D50 2.74966 0.00111 0.00000 -0.01420 -0.01420 2.73546 D51 -0.79564 -0.00059 0.00000 -0.02302 -0.02304 -0.81868 D52 0.97518 -0.00039 0.00000 -0.01206 -0.01203 0.96315 D53 -0.99564 0.00027 0.00000 0.00273 0.00270 -0.99295 D54 3.00097 0.00161 0.00000 0.04058 0.04058 3.04154 D55 1.01277 0.00004 0.00000 0.00866 0.00848 1.02126 D56 1.12453 0.00043 0.00000 0.00445 0.00446 1.12900 D57 -1.16204 0.00176 0.00000 0.04230 0.04234 -1.11970 D58 3.13295 0.00020 0.00000 0.01038 0.01025 -3.13999 D59 -3.11889 0.00031 0.00000 0.00891 0.00889 -3.11000 D60 0.87772 0.00164 0.00000 0.04676 0.04677 0.92449 D61 -1.11047 0.00007 0.00000 0.01484 0.01468 -1.09579 D62 1.94140 0.00147 0.00000 0.06287 0.06285 2.00425 D63 -2.19282 -0.00124 0.00000 0.02875 0.02871 -2.16410 D64 -0.13258 -0.00015 0.00000 0.05045 0.05045 -0.08213 D65 -1.94141 -0.00147 0.00000 -0.06285 -0.06283 -2.00425 D66 2.19280 0.00124 0.00000 -0.02874 -0.02870 2.16410 D67 0.13257 0.00015 0.00000 -0.05044 -0.05044 0.08213 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.78026 0.00026 0.00000 -0.00931 -0.00926 1.77100 D70 -1.93440 -0.00208 0.00000 -0.01243 -0.01239 -1.94679 D71 -1.78021 -0.00026 0.00000 0.00925 0.00920 -1.77102 D72 0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D73 2.56859 -0.00234 0.00000 -0.00319 -0.00320 2.56538 D74 1.93437 0.00208 0.00000 0.01245 0.01242 1.94678 D75 -2.56855 0.00234 0.00000 0.00314 0.00316 -2.56539 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 1.90290 0.00032 0.00000 0.03270 0.03268 1.93557 D78 -0.08312 -0.00001 0.00000 0.03190 0.03179 -0.05133 D79 -2.75042 0.00276 0.00000 0.05687 0.05714 -2.69328 D80 -1.90289 -0.00032 0.00000 -0.03271 -0.03268 -1.93557 D81 0.08315 0.00001 0.00000 -0.03193 -0.03182 0.05133 D82 2.75039 -0.00276 0.00000 -0.05684 -0.05710 2.69329 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217502 0.001800 NO RMS Displacement 0.035032 0.001200 NO Predicted change in Energy=-9.746767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743777 0.705527 1.505559 2 6 0 0.743802 -0.705587 1.505527 3 6 0 1.103463 -1.365628 0.344063 4 6 0 2.148249 -0.778883 -0.582358 5 6 0 2.148235 0.778964 -0.582309 6 6 0 1.103420 1.365632 0.344126 7 1 0 0.251127 1.246192 2.310258 8 1 0 0.251175 -1.246307 2.310203 9 1 0 0.961291 -2.443285 0.281264 10 1 0 3.133386 -1.137768 -0.253863 11 1 0 3.133357 1.137846 -0.253766 12 1 0 0.961209 2.443287 0.281374 13 1 0 2.020021 -1.173220 -1.599357 14 1 0 2.020024 1.173362 -1.599287 15 6 0 -2.448712 -0.000029 0.237930 16 6 0 -0.663619 -0.691021 -0.960684 17 6 0 -0.663632 0.691042 -0.960657 18 1 0 -2.415898 -0.000049 1.334648 19 1 0 -0.301281 -1.347104 -1.738786 20 1 0 -0.301302 1.347163 -1.738730 21 1 0 -3.492173 -0.000032 -0.109500 22 8 0 -1.775548 1.149164 -0.265423 23 8 0 -1.775526 -1.149190 -0.265466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411115 0.000000 3 C 2.401693 1.383477 0.000000 4 C 2.921543 2.517361 1.514629 0.000000 5 C 2.517357 2.921537 2.559099 1.557847 0.000000 6 C 1.383476 2.401692 2.731260 2.559099 1.514629 7 H 1.087457 2.167894 3.378462 4.008395 3.490596 8 H 2.167894 1.087457 2.146239 3.490599 4.008389 9 H 3.385444 2.136753 1.088807 2.219222 3.540831 10 H 3.493356 2.998723 2.128384 1.098727 2.179968 11 H 2.998702 3.493326 3.277994 2.179968 1.098728 12 H 2.136753 3.385443 3.812086 3.540830 2.219223 13 H 3.846946 3.389354 2.157309 1.098286 2.204960 14 H 3.389357 3.846955 3.326133 2.204960 1.098286 15 C 3.506662 3.506674 3.807109 4.734083 4.734083 16 C 3.164406 2.839585 2.297833 2.838565 3.195394 17 C 2.839583 3.164413 3.009121 3.195382 2.838569 18 H 3.242005 3.242019 3.902815 5.011281 5.011277 19 H 3.978846 3.468329 2.512351 2.767742 3.443505 20 H 3.468328 3.978848 3.697381 3.443482 2.767741 21 H 4.587973 4.587985 4.815646 5.713542 5.713544 22 O 3.111300 3.594926 3.870963 4.383377 3.953926 23 O 3.594913 3.111305 2.950755 3.953930 4.383386 6 7 8 9 10 6 C 0.000000 7 H 2.146239 0.000000 8 H 3.378461 2.492499 0.000000 9 H 3.812086 4.270057 2.460409 0.000000 10 H 3.278013 4.534909 3.859190 2.590122 0.000000 11 H 2.128382 3.859172 4.534875 4.222395 2.275614 12 H 1.088807 2.460411 4.270058 4.886571 4.222415 13 H 3.326118 4.926219 4.291715 2.504138 1.746767 14 H 2.157310 4.291717 4.926229 4.211594 2.896733 15 C 3.807092 3.624464 3.624489 4.195176 5.718053 16 C 3.009116 3.910066 3.441496 2.693175 3.887985 17 C 2.297826 3.441491 3.910079 3.742559 4.273342 18 H 3.902796 3.101283 3.101313 4.299351 5.883224 19 H 3.697383 4.839948 4.087748 2.622270 3.747767 20 H 2.512345 4.087747 4.839956 4.476830 4.491859 21 H 4.815629 4.628239 4.628263 5.094656 6.724084 22 O 2.950739 3.278865 4.059524 4.549158 5.415517 23 O 3.870952 4.059499 3.278876 3.076323 4.908939 11 12 13 14 15 11 H 0.000000 12 H 2.590131 0.000000 13 H 2.896750 4.211574 0.000000 14 H 1.746768 2.504133 2.346583 0.000000 15 C 5.718044 4.195145 4.972080 4.972104 0.000000 16 C 4.273349 3.742547 2.800418 3.329516 2.258474 17 C 3.887989 2.693160 3.329475 2.800445 2.258474 18 H 5.883205 4.299317 5.446292 5.446308 1.097209 19 H 4.491881 4.476828 2.331977 3.429383 3.214573 20 H 3.747775 2.622259 3.429329 2.331996 3.214574 21 H 6.724078 5.094625 5.829264 5.829291 1.099781 22 O 4.908932 3.076293 4.645341 4.023201 1.423784 23 O 5.415515 4.549137 4.023185 4.645377 1.423784 16 17 18 19 20 16 C 0.000000 17 C 1.382063 0.000000 18 H 2.969255 2.969254 0.000000 19 H 1.080359 2.211520 3.966379 0.000000 20 H 2.211520 1.080359 3.966378 2.694266 0.000000 21 H 3.033595 3.033594 1.801091 3.827658 3.827660 22 O 2.259659 1.389095 2.071465 3.252017 2.093618 23 O 1.389095 2.259658 2.071465 2.093619 3.252018 21 22 23 21 H 0.000000 22 O 2.071658 0.000000 23 O 2.071658 2.298355 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.771867 0.705551 1.471785 2 6 0 0.771879 -0.705564 1.471780 3 6 0 1.079761 -1.365631 0.295546 4 6 0 2.082513 -0.778915 -0.676234 5 6 0 2.082515 0.778932 -0.676215 6 6 0 1.079744 1.365629 0.295556 7 1 0 0.315331 1.246236 2.297494 8 1 0 0.315355 -1.246263 2.297488 9 1 0 0.934938 -2.443288 0.239125 10 1 0 3.081224 -1.137803 -0.391667 11 1 0 3.081219 1.137811 -0.391615 12 1 0 0.934904 2.443284 0.239139 13 1 0 1.909382 -1.173271 -1.686551 14 1 0 1.909410 1.173312 -1.686528 15 6 0 -2.473619 0.000000 0.346752 16 6 0 -0.743346 -0.691033 -0.929703 17 6 0 -0.743346 0.691030 -0.929704 18 1 0 -2.392282 0.000001 1.440942 19 1 0 -0.415818 -1.347135 -1.723070 20 1 0 -0.415813 1.347132 -1.723068 21 1 0 -3.531437 0.000000 0.045859 22 8 0 -1.823388 1.149177 -0.185934 23 8 0 -1.823389 -1.149178 -0.185932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282069 1.0116646 0.9432000 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1577386993 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000007 -0.008545 0.000003 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149213 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 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 0.000393609 -0.000459389 0.000594885 2 6 0.000393766 0.000459028 0.000594181 3 6 -0.000536458 0.000003653 -0.000934450 4 6 0.000501589 -0.000109537 0.000202574 5 6 0.000502018 0.000109463 0.000202605 6 6 -0.000536490 -0.000003207 -0.000935010 7 1 0.000031289 -0.000000578 0.000052837 8 1 0.000031224 0.000000580 0.000052837 9 1 0.000220197 -0.000046310 0.000261054 10 1 0.000050108 -0.000021836 -0.000075023 11 1 0.000050093 0.000021851 -0.000075169 12 1 0.000220379 0.000046384 0.000261177 13 1 -0.000090581 0.000019490 0.000022707 14 1 -0.000090704 -0.000019460 0.000022718 15 6 -0.000492405 0.000000098 0.000082334 16 6 0.000666965 -0.001226105 0.000489169 17 6 0.000667750 0.001225976 0.000489695 18 1 -0.000191640 0.000000007 -0.000208393 19 1 -0.000239786 0.000255083 -0.000524362 20 1 -0.000239901 -0.000255132 -0.000524633 21 1 -0.000063421 0.000000029 -0.000240744 22 8 -0.000624174 -0.000157123 0.000094520 23 8 -0.000623429 0.000157034 0.000094491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226105 RMS 0.000400372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851267 RMS 0.000235634 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56208 -0.56208 -0.17461 0.17460 0.15434 D82 R21 D11 D5 D17 1 -0.15433 0.12449 0.11764 -0.11763 -0.11193 RFO step: Lambda0=7.334583727D-06 Lambda=-1.89368004D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395908 RMS(Int)= 0.00047478 Iteration 2 RMS(Cart)= 0.00056908 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.86223 0.00019 0.00000 0.00063 0.00066 2.86290 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34228 0.00051 0.00000 0.02139 0.02138 4.36365 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R11 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R12 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 4.34226 0.00051 0.00000 0.02129 0.02128 4.36355 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R18 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R20 2.69056 0.00008 0.00000 -0.00002 -0.00003 2.69053 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R23 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R24 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R25 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 A1 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A2 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A3 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A4 2.06816 0.00000 0.00000 0.00066 0.00067 2.06884 A5 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A6 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A7 2.10366 -0.00013 0.00000 0.00023 0.00023 2.10389 A8 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A9 1.70793 0.00034 0.00000 -0.00026 -0.00023 1.70770 A10 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A11 1.64029 -0.00002 0.00000 -0.00102 -0.00106 1.63923 A12 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A13 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A14 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A15 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A16 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A17 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A18 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A20 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A21 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A22 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A23 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A24 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A25 2.10366 -0.00013 0.00000 0.00023 0.00022 2.10387 A26 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A27 1.70794 0.00034 0.00000 -0.00024 -0.00021 1.70773 A28 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A29 1.64029 -0.00002 0.00000 -0.00100 -0.00104 1.63925 A30 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73455 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A33 1.91691 0.00009 0.00000 -0.00180 -0.00164 1.91528 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A35 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86877 -0.00012 0.00000 -0.00117 -0.00116 1.86761 A38 1.54354 -0.00001 0.00000 0.00362 0.00358 1.54712 A39 1.80755 0.00078 0.00000 0.00152 0.00165 1.80920 A40 2.22345 -0.00006 0.00000 -0.00599 -0.00593 2.21752 A41 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A42 2.01376 0.00004 0.00000 0.00359 0.00369 2.01745 A43 1.86877 -0.00012 0.00000 -0.00114 -0.00113 1.86763 A44 1.54354 -0.00001 0.00000 0.00365 0.00361 1.54716 A45 1.80754 0.00078 0.00000 0.00153 0.00165 1.80920 A46 2.22345 -0.00006 0.00000 -0.00601 -0.00595 2.21750 A47 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90698 A48 2.01376 0.00004 0.00000 0.00358 0.00368 2.01744 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -2.89254 0.00002 0.00000 -0.00245 -0.00243 -2.89498 D3 2.89253 -0.00002 0.00000 0.00246 0.00245 2.89498 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.58830 -0.00023 0.00000 0.00258 0.00258 -0.58573 D6 2.97855 0.00011 0.00000 0.00736 0.00734 2.98588 D7 1.14600 -0.00008 0.00000 0.00130 0.00126 1.14726 D8 2.80312 -0.00020 0.00000 0.00024 0.00025 2.80337 D9 0.08678 0.00014 0.00000 0.00502 0.00501 0.09179 D10 -1.74577 -0.00005 0.00000 -0.00104 -0.00106 -1.74683 D11 0.58830 0.00023 0.00000 -0.00261 -0.00260 0.58570 D12 -2.97855 -0.00011 0.00000 -0.00734 -0.00732 -2.98587 D13 -1.14599 0.00008 0.00000 -0.00130 -0.00126 -1.14725 D14 -2.80312 0.00020 0.00000 -0.00026 -0.00027 -2.80339 D15 -0.08678 -0.00014 0.00000 -0.00499 -0.00498 -0.09177 D16 1.74578 0.00005 0.00000 0.00105 0.00107 1.74685 D17 -0.55742 -0.00022 0.00000 0.00255 0.00255 -0.55487 D18 1.54750 -0.00020 0.00000 0.00497 0.00496 1.55246 D19 -2.73543 -0.00020 0.00000 0.00467 0.00466 -2.73076 D20 2.99672 0.00011 0.00000 0.00750 0.00751 3.00423 D21 -1.18155 0.00013 0.00000 0.00992 0.00992 -1.17163 D22 0.81871 0.00014 0.00000 0.00962 0.00962 0.82833 D23 1.21488 0.00014 0.00000 0.00166 0.00168 1.21656 D24 -2.96338 0.00016 0.00000 0.00408 0.00408 -2.95930 D25 -0.96312 0.00016 0.00000 0.00378 0.00379 -0.95934 D26 0.99296 -0.00011 0.00000 -0.00018 -0.00022 0.99274 D27 -3.04153 -0.00020 0.00000 -0.00548 -0.00546 -3.04699 D28 -1.02125 -0.00009 0.00000 -0.00073 -0.00058 -1.02183 D29 -1.12898 -0.00003 0.00000 -0.00017 -0.00019 -1.12918 D30 1.11971 -0.00012 0.00000 -0.00547 -0.00544 1.11427 D31 3.14000 -0.00001 0.00000 -0.00071 -0.00056 3.13944 D32 3.11001 -0.00003 0.00000 -0.00062 -0.00067 3.10934 D33 -0.92448 -0.00012 0.00000 -0.00592 -0.00592 -0.93040 D34 1.09580 -0.00001 0.00000 -0.00116 -0.00104 1.09477 D35 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D36 2.09427 0.00007 0.00000 0.00216 0.00216 2.09643 D37 -2.17082 0.00007 0.00000 0.00228 0.00227 -2.16855 D38 -2.09431 -0.00007 0.00000 -0.00220 -0.00219 -2.09651 D39 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D40 2.01807 0.00000 0.00000 0.00010 0.00010 2.01817 D41 2.17078 -0.00007 0.00000 -0.00231 -0.00230 2.16847 D42 -2.01812 0.00000 0.00000 -0.00013 -0.00013 -2.01825 D43 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D44 0.55745 0.00022 0.00000 -0.00252 -0.00252 0.55493 D45 -2.99669 -0.00011 0.00000 -0.00751 -0.00752 -3.00421 D46 -1.21486 -0.00014 0.00000 -0.00166 -0.00167 -1.21653 D47 -1.54746 0.00020 0.00000 -0.00493 -0.00493 -1.55239 D48 1.18158 -0.00013 0.00000 -0.00993 -0.00993 1.17165 D49 2.96341 -0.00016 0.00000 -0.00408 -0.00409 2.95932 D50 2.73546 0.00020 0.00000 -0.00464 -0.00464 2.73082 D51 -0.81868 -0.00014 0.00000 -0.00963 -0.00963 -0.82832 D52 0.96315 -0.00016 0.00000 -0.00378 -0.00379 0.95936 D53 -0.99295 0.00011 0.00000 0.00019 0.00023 -0.99271 D54 3.04154 0.00020 0.00000 0.00550 0.00548 3.04702 D55 1.02126 0.00009 0.00000 0.00074 0.00060 1.02186 D56 1.12900 0.00003 0.00000 0.00018 0.00021 1.12920 D57 -1.11970 0.00012 0.00000 0.00548 0.00545 -1.11425 D58 -3.13999 0.00001 0.00000 0.00073 0.00058 -3.13941 D59 -3.11000 0.00003 0.00000 0.00063 0.00068 -3.10931 D60 0.92449 0.00012 0.00000 0.00593 0.00593 0.93042 D61 -1.09579 0.00001 0.00000 0.00118 0.00105 -1.09474 D62 2.00425 0.00016 0.00000 0.06484 0.06474 2.06899 D63 -2.16410 0.00022 0.00000 0.06457 0.06466 -2.09944 D64 -0.08213 0.00009 0.00000 0.06712 0.06711 -0.01502 D65 -2.00425 -0.00016 0.00000 -0.06486 -0.06476 -2.06901 D66 2.16410 -0.00022 0.00000 -0.06458 -0.06467 2.09943 D67 0.08213 -0.00009 0.00000 -0.06714 -0.06713 0.01500 D68 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D69 1.77100 -0.00014 0.00000 0.00111 0.00110 1.77210 D70 -1.94679 -0.00071 0.00000 -0.00135 -0.00139 -1.94819 D71 -1.77102 0.00014 0.00000 -0.00107 -0.00106 -1.77208 D72 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D73 2.56538 -0.00058 0.00000 -0.00241 -0.00245 2.56294 D74 1.94678 0.00071 0.00000 0.00132 0.00136 1.94815 D75 -2.56539 0.00058 0.00000 0.00244 0.00247 -2.56292 D76 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D77 1.93557 0.00018 0.00000 0.04150 0.04149 1.97706 D78 -0.05133 0.00006 0.00000 0.04196 0.04197 -0.00936 D79 -2.69328 0.00058 0.00000 0.04740 0.04745 -2.64583 D80 -1.93557 -0.00018 0.00000 -0.04149 -0.04148 -1.97705 D81 0.05133 -0.00006 0.00000 -0.04192 -0.04193 0.00940 D82 2.69329 -0.00058 0.00000 -0.04743 -0.04748 2.64581 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178914 0.001800 NO RMS Displacement 0.023917 0.001200 NO Predicted change in Energy=-9.476893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766875 0.705709 1.513787 2 6 0 0.766909 -0.705781 1.513755 3 6 0 1.117124 -1.366540 0.350061 4 6 0 2.152356 -0.779072 -0.587138 5 6 0 2.152335 0.779154 -0.587086 6 6 0 1.117052 1.366531 0.350114 7 1 0 0.282499 1.245924 2.323800 8 1 0 0.282560 -1.246055 2.323745 9 1 0 0.979974 -2.445261 0.293393 10 1 0 3.141146 -1.139290 -0.271090 11 1 0 3.141102 1.139378 -0.270973 12 1 0 0.979865 2.445251 0.293499 13 1 0 2.011264 -1.172344 -1.602879 14 1 0 2.011271 1.172488 -1.602806 15 6 0 -2.479757 -0.000016 0.218733 16 6 0 -0.670616 -0.691144 -0.946081 17 6 0 -0.670612 0.691168 -0.946047 18 1 0 -2.510575 -0.000036 1.315356 19 1 0 -0.314132 -1.342407 -1.731548 20 1 0 -0.314153 1.342450 -1.731511 21 1 0 -3.502243 -0.000019 -0.189226 22 8 0 -1.777709 1.149535 -0.242529 23 8 0 -1.777690 -1.149547 -0.242562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402321 1.383270 0.000000 4 C 2.921989 2.517654 1.514979 0.000000 5 C 2.517650 2.921980 2.560060 1.558226 0.000000 6 C 1.383274 2.402320 2.733071 2.560061 1.514981 7 H 1.087462 2.167944 3.378937 4.008807 3.491049 8 H 2.167943 1.087462 2.146263 3.491052 4.008799 9 H 3.385762 2.135525 1.088881 2.219459 3.542107 10 H 3.496708 3.001766 2.129350 1.098795 2.181290 11 H 3.001732 3.496664 3.280517 2.181291 1.098794 12 H 2.135526 3.385761 3.814681 3.542107 2.219459 13 H 3.845672 3.388142 2.156657 1.098316 2.204559 14 H 3.388150 3.845684 3.325635 2.204558 1.098316 15 C 3.565926 3.565953 3.849959 4.765797 4.765787 16 C 3.173095 2.849120 2.309147 2.847058 3.203078 17 C 2.849099 3.173099 3.018287 3.203056 2.847038 18 H 3.358442 3.358473 3.994913 5.096009 5.095994 19 H 3.986923 3.479358 2.526296 2.776793 3.448807 20 H 3.479370 3.986940 3.704068 3.448784 2.776792 21 H 4.650126 4.650151 4.847346 5.721866 5.721858 22 O 3.123545 3.605802 3.880960 4.391320 3.962468 23 O 3.605766 3.123549 2.962809 3.962479 4.391319 6 7 8 9 10 6 C 0.000000 7 H 2.146267 0.000000 8 H 3.378936 2.491979 0.000000 9 H 3.814678 4.270113 2.459025 0.000000 10 H 3.280548 4.538123 3.862134 2.587444 0.000000 11 H 2.129349 3.862099 4.538074 4.223579 2.278668 12 H 1.088881 2.459029 4.270114 4.890512 4.223604 13 H 3.325610 4.924983 4.290946 2.505938 1.746822 14 H 2.156659 4.290953 4.924997 4.212749 2.897310 15 C 3.849902 3.689679 3.689726 4.237279 5.756076 16 C 3.018262 3.918263 3.450830 2.708813 3.896919 17 C 2.309089 3.450808 3.918279 3.754708 4.282014 18 H 3.994856 3.220348 3.220406 4.382632 5.979687 19 H 3.704045 4.847811 4.100088 2.644123 3.756746 20 H 2.526279 4.100104 4.847837 4.485728 4.497883 21 H 4.847291 4.710833 4.710877 5.128587 6.740865 22 O 2.962761 3.292384 4.070543 4.562300 5.425373 23 O 3.880908 4.070488 3.292396 3.093676 4.918929 11 12 13 14 15 11 H 0.000000 12 H 2.587447 0.000000 13 H 2.897338 4.212722 0.000000 14 H 1.746824 2.505933 2.344832 0.000000 15 C 5.756048 4.237204 4.986170 4.986191 0.000000 16 C 4.282030 3.754680 2.802752 3.331206 2.259964 17 C 3.896894 2.708756 3.331150 2.802766 2.259968 18 H 5.979646 4.382555 5.507943 5.507956 1.097056 19 H 4.497908 4.485710 2.335154 3.427647 3.208666 20 H 3.756753 2.644110 3.427580 2.335176 3.208661 21 H 6.740841 5.128514 5.811327 5.811353 1.100868 22 O 4.918904 3.093610 4.647364 4.025823 1.423763 23 O 5.425357 4.562241 4.025811 4.647401 1.423766 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 2.996194 2.996193 0.000000 19 H 1.080825 2.208962 3.988728 0.000000 20 H 2.208953 1.080826 3.988726 2.684857 0.000000 21 H 3.011411 3.011421 1.801991 3.787455 3.787451 22 O 2.260252 1.389498 2.070171 3.251001 2.096731 23 O 1.389491 2.260253 2.070170 2.096731 3.250994 21 22 23 21 H 0.000000 22 O 2.073242 0.000000 23 O 2.073244 2.299081 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.795374 0.705713 1.472230 2 6 0 0.795404 -0.705777 1.472202 3 6 0 1.092005 -1.366541 0.293705 4 6 0 2.083270 -0.779079 -0.689883 5 6 0 2.083255 0.779147 -0.689837 6 6 0 1.091939 1.366530 0.293750 7 1 0 0.348569 1.245932 2.303556 8 1 0 0.348623 -1.246047 2.303508 9 1 0 0.952403 -2.445262 0.243377 10 1 0 3.085485 -1.139298 -0.419408 11 1 0 3.085451 1.139370 -0.419299 12 1 0 0.952307 2.445250 0.243468 13 1 0 1.895849 -1.172355 -1.698102 14 1 0 1.895863 1.172477 -1.698040 15 6 0 -2.507116 -0.000011 0.327089 16 6 0 -0.753169 -0.691147 -0.919282 17 6 0 -0.753161 0.691165 -0.919254 18 1 0 -2.487725 -0.000026 1.423974 19 1 0 -0.432999 -1.342413 -1.720235 20 1 0 -0.433014 1.342444 -1.720207 21 1 0 -3.547198 -0.000013 -0.033657 22 8 0 -1.826907 1.149537 -0.165817 23 8 0 -1.826894 -1.149545 -0.165841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294142 1.0021307 0.9342814 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8479325491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000008 -0.002196 -0.000003 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276877 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 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 0.000114144 0.000066819 -0.000099320 2 6 0.000114034 -0.000066404 -0.000098256 3 6 0.000053014 -0.000023404 0.000089746 4 6 -0.000068836 0.000079866 -0.000035999 5 6 -0.000069580 -0.000079819 -0.000036075 6 6 0.000053809 0.000023094 0.000091016 7 1 -0.000005570 0.000015972 -0.000026682 8 1 -0.000005493 -0.000015976 -0.000026673 9 1 -0.000002395 0.000012690 -0.000034437 10 1 -0.000041942 0.000015339 0.000016416 11 1 -0.000041869 -0.000015338 0.000016482 12 1 -0.000002708 -0.000012802 -0.000034648 13 1 0.000024739 0.000015240 0.000009689 14 1 0.000024784 -0.000015267 0.000009686 15 6 -0.000012687 -0.000000276 0.000305892 16 6 -0.000091301 0.000198222 -0.000087105 17 6 -0.000093551 -0.000198160 -0.000088403 18 1 -0.000162831 0.000000007 -0.000376517 19 1 0.000048131 -0.000072384 0.000104592 20 1 0.000048541 0.000072470 0.000105033 21 1 0.000007683 -0.000000036 -0.000180863 22 8 0.000055596 -0.000158708 0.000188213 23 8 0.000054285 0.000158853 0.000188213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376517 RMS 0.000099555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371396 RMS 0.000069766 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41535 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56184 -0.56183 -0.17439 0.17438 0.15275 D82 R21 D11 D5 D17 1 -0.15274 0.12459 0.11761 -0.11761 -0.11189 RFO step: Lambda0=2.233695428D-07 Lambda=-1.56475819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942431 RMS(Int)= 0.00175972 Iteration 2 RMS(Cart)= 0.00212193 RMS(Int)= 0.00049874 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61401 -0.00015 0.00000 -0.00003 -0.00011 2.61390 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R4 2.61400 -0.00015 0.00000 0.00002 -0.00006 2.61394 R5 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R6 2.86290 -0.00005 0.00000 -0.00012 -0.00001 2.86289 R7 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R8 4.36365 0.00002 0.00000 -0.00344 -0.00348 4.36017 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R11 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R12 2.86290 -0.00005 0.00000 -0.00015 -0.00004 2.86286 R13 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R14 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R15 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R16 4.36355 0.00002 0.00000 -0.00260 -0.00264 4.36090 R17 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R19 2.69052 -0.00011 0.00000 -0.00269 -0.00277 2.68775 R20 2.69053 -0.00011 0.00000 -0.00275 -0.00283 2.68770 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R23 2.62576 0.00005 0.00000 0.00008 0.00012 2.62587 R24 2.04247 -0.00002 0.00000 0.00054 0.00054 2.04301 R25 2.62577 0.00005 0.00000 -0.00002 0.00001 2.62578 A1 2.06883 0.00000 0.00000 -0.00014 -0.00005 2.06878 A2 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A3 2.09677 -0.00003 0.00000 0.00038 0.00034 2.09711 A4 2.06884 0.00000 0.00000 -0.00019 -0.00011 2.06873 A5 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A6 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09713 A7 2.10389 -0.00002 0.00000 0.00064 0.00060 2.10449 A8 2.07729 0.00002 0.00000 -0.00010 -0.00021 2.07708 A9 1.70770 0.00006 0.00000 -0.00287 -0.00275 1.70496 A10 2.02420 0.00000 0.00000 -0.00093 -0.00078 2.02342 A11 1.63923 -0.00007 0.00000 0.00226 0.00210 1.64132 A12 1.73456 0.00000 0.00000 0.00168 0.00171 1.73627 A13 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A14 1.88584 -0.00003 0.00000 0.00002 0.00003 1.88588 A15 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A16 1.90480 0.00000 0.00000 0.00032 0.00030 1.90511 A17 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93700 A18 1.83819 0.00001 0.00000 -0.00007 -0.00008 1.83811 A19 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A20 1.90481 0.00000 0.00000 0.00030 0.00029 1.90509 A21 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A22 1.88584 -0.00003 0.00000 0.00005 0.00006 1.88590 A23 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92335 A24 1.83820 0.00001 0.00000 -0.00010 -0.00011 1.83809 A25 2.10387 -0.00002 0.00000 0.00074 0.00070 2.10458 A26 2.07729 0.00002 0.00000 -0.00007 -0.00018 2.07711 A27 1.70773 0.00006 0.00000 -0.00306 -0.00294 1.70479 A28 2.02420 0.00000 0.00000 -0.00090 -0.00076 2.02344 A29 1.63925 -0.00007 0.00000 0.00208 0.00192 1.64117 A30 1.73455 0.00000 0.00000 0.00169 0.00172 1.73628 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91528 0.00006 0.00000 -0.00202 -0.00131 1.91397 A33 1.91528 0.00006 0.00000 -0.00196 -0.00125 1.91402 A34 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A35 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A36 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87727 A37 1.86761 0.00000 0.00000 0.00020 0.00023 1.86783 A38 1.54712 -0.00014 0.00000 -0.00086 -0.00097 1.54615 A39 1.80920 0.00017 0.00000 -0.00680 -0.00627 1.80293 A40 2.21752 0.00009 0.00000 0.00078 0.00102 2.21854 A41 1.90699 -0.00006 0.00000 -0.00076 -0.00165 1.90534 A42 2.01745 -0.00004 0.00000 0.00402 0.00448 2.02194 A43 1.86763 0.00000 0.00000 -0.00001 0.00001 1.86765 A44 1.54716 -0.00014 0.00000 -0.00114 -0.00125 1.54590 A45 1.80920 0.00017 0.00000 -0.00682 -0.00629 1.80291 A46 2.21750 0.00009 0.00000 0.00093 0.00117 2.21867 A47 1.90698 -0.00006 0.00000 -0.00069 -0.00158 1.90540 A48 2.01744 -0.00004 0.00000 0.00410 0.00456 2.02201 A49 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A50 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 D1 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D2 -2.89498 0.00002 0.00000 -0.00326 -0.00321 -2.89819 D3 2.89498 -0.00002 0.00000 0.00320 0.00315 2.89813 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.58573 0.00000 0.00000 0.00113 0.00112 -0.58461 D6 2.98588 0.00000 0.00000 0.00198 0.00191 2.98780 D7 1.14726 -0.00004 0.00000 0.00187 0.00173 1.14899 D8 2.80337 0.00002 0.00000 -0.00216 -0.00212 2.80125 D9 0.09179 0.00001 0.00000 -0.00131 -0.00133 0.09047 D10 -1.74683 -0.00003 0.00000 -0.00142 -0.00151 -1.74834 D11 0.58570 0.00000 0.00000 -0.00087 -0.00086 0.58484 D12 -2.98587 0.00000 0.00000 -0.00212 -0.00206 -2.98793 D13 -1.14725 0.00004 0.00000 -0.00192 -0.00178 -1.14903 D14 -2.80339 -0.00002 0.00000 0.00234 0.00230 -2.80109 D15 -0.09177 -0.00001 0.00000 0.00109 0.00110 -0.09066 D16 1.74685 0.00003 0.00000 0.00129 0.00138 1.74823 D17 -0.55487 0.00000 0.00000 0.00062 0.00065 -0.55422 D18 1.55246 -0.00001 0.00000 0.00104 0.00103 1.55349 D19 -2.73076 -0.00001 0.00000 0.00085 0.00085 -2.72991 D20 3.00423 -0.00001 0.00000 0.00166 0.00169 3.00592 D21 -1.17163 -0.00002 0.00000 0.00207 0.00207 -1.16956 D22 0.82833 -0.00002 0.00000 0.00189 0.00190 0.83023 D23 1.21656 0.00003 0.00000 -0.00124 -0.00117 1.21538 D24 -2.95930 0.00001 0.00000 -0.00082 -0.00080 -2.96010 D25 -0.95934 0.00002 0.00000 -0.00101 -0.00097 -0.96031 D26 0.99274 -0.00003 0.00000 0.00139 0.00123 0.99397 D27 -3.04699 0.00001 0.00000 0.00194 0.00200 -3.04499 D28 -1.02183 -0.00005 0.00000 0.00524 0.00582 -1.01601 D29 -1.12918 -0.00001 0.00000 0.00075 0.00065 -1.12853 D30 1.11427 0.00003 0.00000 0.00130 0.00142 1.11569 D31 3.13944 -0.00003 0.00000 0.00460 0.00523 -3.13851 D32 3.10934 0.00000 0.00000 0.00093 0.00070 3.11004 D33 -0.93040 0.00004 0.00000 0.00148 0.00147 -0.92892 D34 1.09477 -0.00002 0.00000 0.00478 0.00529 1.10006 D35 -0.00004 0.00000 0.00000 0.00030 0.00030 0.00026 D36 2.09643 -0.00002 0.00000 0.00058 0.00056 2.09698 D37 -2.16855 -0.00003 0.00000 0.00061 0.00059 -2.16796 D38 -2.09651 0.00002 0.00000 0.00005 0.00007 -2.09643 D39 -0.00004 0.00000 0.00000 0.00033 0.00033 0.00029 D40 2.01817 0.00000 0.00000 0.00036 0.00037 2.01853 D41 2.16847 0.00003 0.00000 -0.00001 0.00001 2.16848 D42 -2.01825 0.00000 0.00000 0.00027 0.00026 -2.01798 D43 -0.00004 0.00000 0.00000 0.00030 0.00030 0.00026 D44 0.55493 0.00000 0.00000 -0.00114 -0.00117 0.55377 D45 -3.00421 0.00001 0.00000 -0.00178 -0.00181 -3.00602 D46 -1.21653 -0.00003 0.00000 0.00104 0.00098 -1.21555 D47 -1.55239 0.00001 0.00000 -0.00156 -0.00155 -1.55394 D48 1.17165 0.00002 0.00000 -0.00220 -0.00220 1.16945 D49 2.95932 -0.00001 0.00000 0.00062 0.00060 2.95992 D50 2.73082 0.00001 0.00000 -0.00135 -0.00135 2.72947 D51 -0.82832 0.00002 0.00000 -0.00199 -0.00200 -0.83032 D52 0.95936 -0.00002 0.00000 0.00083 0.00079 0.96015 D53 -0.99271 0.00003 0.00000 -0.00160 -0.00144 -0.99415 D54 3.04702 -0.00001 0.00000 -0.00216 -0.00222 3.04480 D55 1.02186 0.00005 0.00000 -0.00547 -0.00605 1.01581 D56 1.12920 0.00001 0.00000 -0.00092 -0.00082 1.12838 D57 -1.11425 -0.00003 0.00000 -0.00149 -0.00160 -1.11585 D58 -3.13941 0.00003 0.00000 -0.00480 -0.00543 3.13835 D59 -3.10931 0.00000 0.00000 -0.00112 -0.00089 -3.11020 D60 0.93042 -0.00004 0.00000 -0.00168 -0.00167 0.92875 D61 -1.09474 0.00002 0.00000 -0.00499 -0.00549 -1.10023 D62 2.06899 0.00016 0.00000 0.13473 0.13431 2.20330 D63 -2.09944 0.00019 0.00000 0.13394 0.13432 -1.96512 D64 -0.01502 0.00010 0.00000 0.13793 0.13783 0.12282 D65 -2.06901 -0.00016 0.00000 -0.13457 -0.13414 -2.20315 D66 2.09943 -0.00019 0.00000 -0.13381 -0.13419 1.96524 D67 0.01500 -0.00010 0.00000 -0.13780 -0.13771 -0.12270 D68 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00011 D69 1.77210 -0.00014 0.00000 -0.00098 -0.00099 1.77111 D70 -1.94819 -0.00018 0.00000 0.00834 0.00812 -1.94007 D71 -1.77208 0.00014 0.00000 0.00074 0.00075 -1.77132 D72 0.00004 0.00000 0.00000 -0.00037 -0.00036 -0.00032 D73 2.56294 -0.00003 0.00000 0.00895 0.00875 2.57169 D74 1.94815 0.00018 0.00000 -0.00800 -0.00778 1.94037 D75 -2.56292 0.00003 0.00000 -0.00910 -0.00890 -2.57181 D76 -0.00003 0.00000 0.00000 0.00022 0.00022 0.00019 D77 1.97706 0.00013 0.00000 0.08258 0.08242 2.05948 D78 -0.00936 0.00006 0.00000 0.08599 0.08589 0.07653 D79 -2.64583 0.00005 0.00000 0.07933 0.07942 -2.56641 D80 -1.97705 -0.00013 0.00000 -0.08270 -0.08254 -2.05958 D81 0.00940 -0.00007 0.00000 -0.08634 -0.08623 -0.07683 D82 2.64581 -0.00005 0.00000 -0.07914 -0.07922 2.56658 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300921 0.001800 NO RMS Displacement 0.039310 0.001200 NO Predicted change in Energy=-9.006250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796115 0.705661 1.520632 2 6 0 0.796024 -0.705637 1.520586 3 6 0 1.131860 -1.366271 0.352627 4 6 0 2.154598 -0.778929 -0.598259 5 6 0 2.154585 0.778982 -0.598316 6 6 0 1.132097 1.366373 0.352785 7 1 0 0.324539 1.246210 2.337704 8 1 0 0.324381 -1.246187 2.337617 9 1 0 0.995699 -2.445290 0.298413 10 1 0 3.147366 -1.139414 -0.295595 11 1 0 3.147442 1.139494 -0.295965 12 1 0 0.995959 2.445396 0.298613 13 1 0 1.999753 -1.172264 -1.612015 14 1 0 1.999471 1.172253 -1.612058 15 6 0 -2.516366 -0.000146 0.192981 16 6 0 -0.674525 -0.691120 -0.914179 17 6 0 -0.674677 0.691181 -0.914147 18 1 0 -2.669816 -0.000227 1.277901 19 1 0 -0.330018 -1.343400 -1.704541 20 1 0 -0.330098 1.343683 -1.704281 21 1 0 -3.488880 -0.000120 -0.327416 22 8 0 -1.765357 1.147354 -0.184049 23 8 0 -1.765307 -1.147507 -0.184272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 C 2.402053 1.383240 0.000000 4 C 2.922188 2.518055 1.514975 0.000000 5 C 2.518086 2.922247 2.559760 1.557912 0.000000 6 C 1.383217 2.402067 2.732644 2.559749 1.514960 7 H 1.087283 2.167875 3.378957 4.008763 3.491072 8 H 2.167881 1.087281 2.146305 3.491044 4.008823 9 H 3.385579 2.135409 1.088927 2.218970 3.541620 10 H 3.497337 3.002581 2.129301 1.098700 2.181169 11 H 3.002828 3.497647 3.280564 2.181162 1.098704 12 H 2.135403 3.385587 3.814471 3.541623 2.218970 13 H 3.845624 3.388200 2.156548 1.098358 2.204296 14 H 3.388144 3.845545 3.325183 2.204306 1.098360 15 C 3.637767 3.637606 3.898889 4.801090 4.801143 16 C 3.168925 2.844435 2.307305 2.848062 3.203879 17 C 2.844571 3.168909 3.016853 3.204030 2.848190 18 H 3.545402 3.545214 4.144267 5.234627 5.234712 19 H 3.983536 3.475076 2.523797 2.777734 3.449854 20 H 3.474981 3.983419 3.702977 3.449997 2.777714 21 H 4.719596 4.719456 4.866217 5.703398 5.703428 22 O 3.108403 3.591661 3.873009 4.387275 3.958947 23 O 3.591909 3.108408 2.954605 3.958900 4.387294 6 7 8 9 10 6 C 0.000000 7 H 2.146274 0.000000 8 H 3.378969 2.492396 0.000000 9 H 3.814490 4.270402 2.459038 0.000000 10 H 3.280347 4.538041 3.861923 2.586084 0.000000 11 H 2.129312 3.862174 4.538381 4.223028 2.278907 12 H 1.088925 2.459013 4.270403 4.890686 4.222854 13 H 3.325349 4.925001 4.290912 2.505685 1.746727 14 H 2.156532 4.290861 4.924907 4.212372 2.897333 15 C 3.899255 3.771469 3.771197 4.280706 5.797801 16 C 3.017012 3.914859 3.446751 2.708715 3.897495 17 C 2.307690 3.446886 3.914777 3.754718 4.282721 18 H 4.144632 3.412176 3.411837 4.513727 6.132964 19 H 3.703139 4.845025 4.095940 2.642633 3.757518 20 H 2.523896 4.095815 4.844864 4.486071 4.499213 21 H 4.866560 4.816468 4.816227 5.146063 6.733407 22 O 2.954894 3.276687 4.056457 4.556675 5.420018 23 O 3.873367 4.056808 3.276653 3.088750 4.913941 11 12 13 14 15 11 H 0.000000 12 H 2.586075 0.000000 13 H 2.897136 4.212548 0.000000 14 H 1.746715 2.505713 2.344516 0.000000 15 C 5.797980 4.281152 5.002720 5.002546 0.000000 16 C 4.282613 3.754879 2.805395 3.333084 2.257349 17 C 3.897657 2.709074 3.333470 2.805277 2.257317 18 H 6.133230 4.514198 5.615173 5.615053 1.095719 19 H 4.499064 4.486180 2.337880 3.429808 3.191400 20 H 3.757437 2.642685 3.430263 2.337688 3.191434 21 H 6.733534 5.146478 5.757535 5.757322 1.102994 22 O 4.914080 3.089133 4.647125 4.026632 1.422294 23 O 5.420143 4.557051 4.026753 4.646871 1.422268 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 3.043639 3.043632 0.000000 19 H 1.081122 2.209758 4.021657 0.000000 20 H 2.209822 1.081114 4.021665 2.687082 0.000000 21 H 2.956749 2.956668 1.802196 3.698551 3.698577 22 O 2.258981 1.389503 2.066951 3.252068 2.099910 23 O 1.389553 2.258974 2.066963 2.099916 3.252119 21 22 23 21 H 0.000000 22 O 2.075520 0.000000 23 O 2.075498 2.294861 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.810799 0.705844 1.470535 2 6 0 0.810615 -0.705454 1.470712 3 6 0 1.099497 -1.366290 0.290376 4 6 0 2.083481 -0.779166 -0.700688 5 6 0 2.083566 0.778746 -0.700987 6 6 0 1.099916 1.366354 0.290099 7 1 0 0.372266 1.246550 2.305705 8 1 0 0.371944 -1.245846 2.306011 9 1 0 0.961209 -2.445308 0.241810 10 1 0 3.087522 -1.139674 -0.437858 11 1 0 3.087730 1.139233 -0.438585 12 1 0 0.961792 2.445378 0.241240 13 1 0 1.888248 -1.172644 -1.707390 14 1 0 1.888116 1.171872 -1.707787 15 6 0 -2.552107 0.000068 0.276343 16 6 0 -0.755996 -0.691206 -0.903384 17 6 0 -0.756058 0.691096 -0.903560 18 1 0 -2.662106 0.000163 1.366526 19 1 0 -0.443370 -1.343630 -1.706772 20 1 0 -0.443267 1.343452 -1.706927 21 1 0 -3.544628 0.000083 -0.204799 22 8 0 -1.816680 1.147457 -0.130557 23 8 0 -1.816787 -1.147404 -0.130425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399540 0.9975058 0.9284116 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5647031724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000519 0.000028 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424363 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0093 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 0.000108181 0.000186228 -0.000133788 2 6 0.000106992 -0.000188605 -0.000141282 3 6 0.000022809 -0.000049083 0.000146006 4 6 -0.000209690 0.000071493 -0.000066639 5 6 -0.000203549 -0.000072351 -0.000066159 6 6 0.000015655 0.000051954 0.000137714 7 1 -0.000133609 -0.000004270 -0.000061730 8 1 -0.000134539 0.000004425 -0.000061952 9 1 -0.000037228 0.000013025 -0.000013244 10 1 -0.000005475 -0.000023925 0.000033373 11 1 -0.000006144 0.000024006 0.000033104 12 1 -0.000034329 -0.000012311 -0.000011400 13 1 -0.000007975 0.000021434 0.000005730 14 1 -0.000008178 -0.000021455 0.000005927 15 6 -0.000053615 0.000003635 0.000166368 16 6 0.000112254 -0.000041064 -0.000594897 17 6 0.000132540 0.000040511 -0.000585436 18 1 0.000088454 -0.000000546 -0.000217111 19 1 0.000195359 0.000017130 0.000083051 20 1 0.000192415 -0.000017980 0.000079998 21 1 0.000221560 0.000000682 -0.000314012 22 8 -0.000188258 0.000467707 0.000787980 23 8 -0.000173632 -0.000470639 0.000788402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788402 RMS 0.000213125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443119 RMS 0.000106662 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32719 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41532 0.41664 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56173 -0.56173 -0.17478 0.17478 0.15236 D82 R21 D5 D11 D44 1 -0.15234 0.12435 -0.11766 0.11766 0.11195 RFO step: Lambda0=5.525945687D-09 Lambda=-4.49533449D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897878 RMS(Int)= 0.03249700 Iteration 2 RMS(Cart)= 0.04401307 RMS(Int)= 0.00454913 Iteration 3 RMS(Cart)= 0.00269478 RMS(Int)= 0.00386292 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R2 2.61390 -0.00015 0.00000 -0.00100 -0.00146 2.61244 R3 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R4 2.61394 -0.00016 0.00000 -0.00140 -0.00186 2.61209 R5 2.05466 0.00001 0.00000 -0.00083 -0.00083 2.05384 R6 2.86289 -0.00010 0.00000 -0.00094 -0.00006 2.86283 R7 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 R8 4.36017 -0.00028 0.00000 -0.01713 -0.01752 4.34265 R9 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R10 2.07624 0.00001 0.00000 0.00016 0.00016 2.07640 R11 2.07560 -0.00001 0.00000 0.00019 0.00019 2.07579 R12 2.86286 -0.00010 0.00000 -0.00068 0.00021 2.86307 R13 2.07625 0.00001 0.00000 0.00010 0.00010 2.07635 R14 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R15 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R16 4.36090 -0.00028 0.00000 -0.02369 -0.02407 4.33683 R17 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06340 R18 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R19 2.68775 0.00007 0.00000 -0.00521 -0.00582 2.68193 R20 2.68770 0.00007 0.00000 -0.00471 -0.00538 2.68232 R21 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R22 2.04302 -0.00001 0.00000 0.00122 0.00122 2.04424 R23 2.62587 0.00043 0.00000 0.00672 0.00694 2.63281 R24 2.04301 -0.00001 0.00000 0.00136 0.00136 2.04437 R25 2.62578 0.00044 0.00000 0.00759 0.00788 2.63366 A1 2.06878 0.00001 0.00000 -0.00031 0.00032 2.06910 A2 2.09111 0.00001 0.00000 -0.00048 -0.00089 2.09022 A3 2.09711 -0.00003 0.00000 0.00000 -0.00029 2.09682 A4 2.06873 0.00002 0.00000 0.00011 0.00074 2.06947 A5 2.09112 0.00001 0.00000 -0.00058 -0.00100 2.09012 A6 2.09713 -0.00003 0.00000 -0.00016 -0.00045 2.09668 A7 2.10449 -0.00001 0.00000 0.00350 0.00315 2.10764 A8 2.07708 0.00001 0.00000 -0.00065 -0.00138 2.07571 A9 1.70496 -0.00004 0.00000 -0.01210 -0.01130 1.69366 A10 2.02342 0.00004 0.00000 -0.00015 0.00095 2.02437 A11 1.64132 -0.00005 0.00000 0.00549 0.00425 1.64558 A12 1.73627 0.00000 0.00000 0.00067 0.00095 1.73723 A13 1.96894 0.00003 0.00000 -0.00015 -0.00044 1.96850 A14 1.88588 -0.00004 0.00000 0.00082 0.00091 1.88679 A15 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92233 A16 1.90511 0.00000 0.00000 0.00074 0.00065 1.90576 A17 1.93700 -0.00001 0.00000 -0.00013 0.00012 1.93713 A18 1.83811 0.00001 0.00000 -0.00011 -0.00016 1.83796 A19 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A20 1.90509 0.00000 0.00000 0.00087 0.00078 1.90587 A21 1.93701 -0.00001 0.00000 -0.00023 0.00002 1.93704 A22 1.88590 -0.00004 0.00000 0.00062 0.00070 1.88661 A23 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92234 A24 1.83809 0.00001 0.00000 0.00009 0.00005 1.83814 A25 2.10458 -0.00001 0.00000 0.00277 0.00243 2.10701 A26 2.07711 0.00001 0.00000 -0.00088 -0.00160 2.07551 A27 1.70479 -0.00004 0.00000 -0.01060 -0.00980 1.69499 A28 2.02344 0.00004 0.00000 -0.00039 0.00071 2.02415 A29 1.64117 -0.00005 0.00000 0.00677 0.00553 1.64670 A30 1.73628 0.00000 0.00000 0.00072 0.00100 1.73728 A31 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 A32 1.91397 -0.00014 0.00000 -0.00572 0.00027 1.91424 A33 1.91402 -0.00014 0.00000 -0.00620 -0.00022 1.91381 A34 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A35 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A36 1.87727 0.00041 0.00000 -0.00748 -0.02886 1.84842 A37 1.86783 0.00001 0.00000 0.00015 0.00043 1.86826 A38 1.54615 -0.00002 0.00000 -0.00308 -0.00357 1.54259 A39 1.80293 -0.00019 0.00000 -0.03061 -0.02621 1.77673 A40 2.21854 -0.00001 0.00000 0.00441 0.00580 2.22434 A41 1.90534 0.00006 0.00000 -0.00501 -0.01204 1.89331 A42 2.02194 0.00006 0.00000 0.01863 0.02216 2.04410 A43 1.86765 0.00001 0.00000 0.00184 0.00210 1.86975 A44 1.54590 -0.00002 0.00000 -0.00085 -0.00135 1.54455 A45 1.80291 -0.00019 0.00000 -0.03027 -0.02584 1.77707 A46 2.21867 -0.00001 0.00000 0.00320 0.00461 2.22328 A47 1.90540 0.00005 0.00000 -0.00559 -0.01255 1.89285 A48 2.02201 0.00006 0.00000 0.01797 0.02154 2.04355 A49 1.86386 -0.00027 0.00000 -0.01864 -0.04440 1.81946 A50 1.86388 -0.00027 0.00000 -0.01879 -0.04470 1.81918 D1 -0.00006 0.00000 0.00000 0.00068 0.00068 0.00061 D2 -2.89819 0.00005 0.00000 0.00360 0.00398 -2.89421 D3 2.89813 -0.00005 0.00000 -0.00287 -0.00325 2.89488 D4 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D5 -0.58461 0.00009 0.00000 0.00434 0.00429 -0.58032 D6 2.98780 -0.00002 0.00000 0.00053 0.00006 2.98786 D7 1.14899 0.00001 0.00000 0.00642 0.00530 1.15429 D8 2.80125 0.00013 0.00000 0.00797 0.00832 2.80957 D9 0.09047 0.00003 0.00000 0.00416 0.00409 0.09455 D10 -1.74834 0.00005 0.00000 0.01005 0.00933 -1.73901 D11 0.58484 -0.00009 0.00000 -0.00635 -0.00631 0.57853 D12 -2.98793 0.00002 0.00000 0.00064 0.00111 -2.98682 D13 -1.14903 -0.00001 0.00000 -0.00617 -0.00504 -1.15407 D14 -2.80109 -0.00013 0.00000 -0.00935 -0.00970 -2.81078 D15 -0.09066 -0.00003 0.00000 -0.00235 -0.00228 -0.09295 D16 1.74823 -0.00005 0.00000 -0.00916 -0.00843 1.73981 D17 -0.55422 0.00008 0.00000 0.00675 0.00699 -0.54723 D18 1.55349 0.00007 0.00000 0.00815 0.00815 1.56164 D19 -2.72991 0.00007 0.00000 0.00788 0.00793 -2.72197 D20 3.00592 -0.00002 0.00000 0.00012 0.00035 3.00628 D21 -1.16956 -0.00003 0.00000 0.00151 0.00152 -1.16804 D22 0.83023 -0.00003 0.00000 0.00125 0.00130 0.83153 D23 1.21538 0.00001 0.00000 -0.00343 -0.00309 1.21230 D24 -2.96010 -0.00001 0.00000 -0.00204 -0.00192 -2.96202 D25 -0.96031 -0.00001 0.00000 -0.00230 -0.00214 -0.96245 D26 0.99397 0.00000 0.00000 0.00558 0.00440 0.99837 D27 -3.04499 -0.00002 0.00000 0.00917 0.00935 -3.03564 D28 -1.01601 0.00002 0.00000 0.02488 0.02912 -0.98689 D29 -1.12853 0.00002 0.00000 0.00290 0.00221 -1.12633 D30 1.11569 0.00000 0.00000 0.00649 0.00716 1.12285 D31 -3.13851 0.00004 0.00000 0.02220 0.02693 -3.11159 D32 3.11004 -0.00001 0.00000 0.00171 0.00011 3.11015 D33 -0.92892 -0.00002 0.00000 0.00530 0.00506 -0.92386 D34 1.10006 0.00001 0.00000 0.02102 0.02483 1.12488 D35 0.00026 0.00000 0.00000 -0.00199 -0.00199 -0.00172 D36 2.09698 -0.00003 0.00000 -0.00072 -0.00085 2.09613 D37 -2.16796 -0.00002 0.00000 -0.00023 -0.00032 -2.16828 D38 -2.09643 0.00003 0.00000 -0.00344 -0.00330 -2.09973 D39 0.00029 0.00000 0.00000 -0.00217 -0.00217 -0.00188 D40 2.01853 0.00001 0.00000 -0.00168 -0.00164 2.01690 D41 2.16848 0.00002 0.00000 -0.00366 -0.00357 2.16491 D42 -2.01798 -0.00001 0.00000 -0.00240 -0.00244 -2.02042 D43 0.00026 0.00000 0.00000 -0.00191 -0.00191 -0.00165 D44 0.55377 -0.00008 0.00000 -0.00326 -0.00350 0.55027 D45 -3.00602 0.00002 0.00000 0.00030 0.00006 -3.00597 D46 -1.21555 0.00000 0.00000 0.00452 0.00417 -1.21139 D47 -1.55394 -0.00007 0.00000 -0.00466 -0.00467 -1.55861 D48 1.16945 0.00003 0.00000 -0.00111 -0.00112 1.16834 D49 2.95992 0.00001 0.00000 0.00311 0.00299 2.96292 D50 2.72947 -0.00007 0.00000 -0.00453 -0.00458 2.72489 D51 -0.83032 0.00003 0.00000 -0.00098 -0.00103 -0.83135 D52 0.96015 0.00001 0.00000 0.00324 0.00308 0.96323 D53 -0.99415 0.00000 0.00000 -0.00420 -0.00302 -0.99718 D54 3.04480 0.00002 0.00000 -0.00769 -0.00788 3.03691 D55 1.01581 -0.00002 0.00000 -0.02332 -0.02754 0.98827 D56 1.12838 -0.00002 0.00000 -0.00176 -0.00107 1.12731 D57 -1.11585 0.00000 0.00000 -0.00525 -0.00593 -1.12178 D58 3.13835 -0.00004 0.00000 -0.02088 -0.02559 3.11276 D59 -3.11020 0.00001 0.00000 -0.00053 0.00108 -3.10912 D60 0.92875 0.00002 0.00000 -0.00402 -0.00378 0.92497 D61 -1.10023 -0.00002 0.00000 -0.01965 -0.02344 -1.12368 D62 2.20330 0.00014 0.00000 0.36171 0.35801 2.56131 D63 -1.96512 0.00021 0.00000 0.37140 0.37417 -1.59096 D64 0.12282 0.00014 0.00000 0.37676 0.37464 0.49746 D65 -2.20315 -0.00014 0.00000 -0.36305 -0.35935 -2.56250 D66 1.96524 -0.00021 0.00000 -0.37243 -0.37519 1.59005 D67 -0.12270 -0.00015 0.00000 -0.37779 -0.37567 -0.49837 D68 0.00011 0.00000 0.00000 -0.00080 -0.00080 -0.00069 D69 1.77111 -0.00002 0.00000 0.00108 0.00130 1.77241 D70 -1.94007 0.00019 0.00000 0.03586 0.03358 -1.90649 D71 -1.77132 0.00002 0.00000 0.00115 0.00092 -1.77041 D72 -0.00032 0.00000 0.00000 0.00303 0.00302 0.00270 D73 2.57169 0.00021 0.00000 0.03781 0.03530 2.60698 D74 1.94037 -0.00019 0.00000 -0.03841 -0.03614 1.90423 D75 -2.57181 -0.00021 0.00000 -0.03653 -0.03404 -2.60585 D76 0.00019 0.00000 0.00000 -0.00174 -0.00176 -0.00157 D77 2.05948 0.00001 0.00000 0.21990 0.21649 2.27597 D78 0.07653 0.00007 0.00000 0.23655 0.23289 0.30941 D79 -2.56641 -0.00009 0.00000 0.20605 0.20467 -2.36175 D80 -2.05958 -0.00001 0.00000 -0.21899 -0.21562 -2.27520 D81 -0.07683 -0.00007 0.00000 -0.23381 -0.23018 -0.30700 D82 2.56658 0.00009 0.00000 -0.20768 -0.20638 2.36020 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684232 0.001800 NO RMS Displacement 0.100238 0.001200 NO Predicted change in Energy=-4.771347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860254 0.704971 1.535148 2 6 0 0.860968 -0.705628 1.535149 3 6 0 1.161860 -1.366551 0.359021 4 6 0 2.148770 -0.779355 -0.629042 5 6 0 2.148647 0.779512 -0.628451 6 6 0 1.159856 1.365836 0.358440 7 1 0 0.410215 1.244225 2.364526 8 1 0 0.411398 -1.245251 2.364560 9 1 0 1.023085 -2.445585 0.310779 10 1 0 3.152298 -1.140584 -0.364897 11 1 0 3.151553 1.140804 -0.362164 12 1 0 1.020919 2.444869 0.310407 13 1 0 1.954877 -1.172449 -1.636265 14 1 0 1.956346 1.173240 -1.635718 15 6 0 -2.571097 0.000723 0.126537 16 6 0 -0.688514 -0.691439 -0.824743 17 6 0 -0.687430 0.691493 -0.824610 18 1 0 -3.031896 0.000926 1.116447 19 1 0 -0.378367 -1.349320 -1.625504 20 1 0 -0.378149 1.348174 -1.626781 21 1 0 -3.347701 0.000399 -0.663729 22 8 0 -1.726524 1.133352 -0.007684 23 8 0 -1.726524 -1.132286 -0.006659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410599 0.000000 3 C 2.401134 1.382256 0.000000 4 C 2.923562 2.519443 1.514944 0.000000 5 C 2.519261 2.923170 2.560163 1.558867 0.000000 6 C 1.382443 2.401030 2.732388 2.560257 1.515070 7 H 1.086829 2.166327 3.376858 4.009850 3.492280 8 H 2.166278 1.086843 2.144783 3.492445 4.009466 9 H 3.384020 2.133732 1.088990 2.219628 3.542639 10 H 3.502814 3.008248 2.130014 1.098784 2.182554 11 H 3.006626 3.500842 3.281130 2.182616 1.098755 12 H 2.133788 3.383964 3.814335 3.542632 2.219604 13 H 3.844576 3.387097 2.155856 1.098460 2.205308 14 H 3.387489 3.845048 3.325767 2.205233 1.098448 15 C 3.775490 3.776532 3.982268 4.843198 4.842779 16 C 3.149243 2.823151 2.298033 2.845383 3.201829 17 C 2.822050 3.149277 3.009386 3.200886 2.844215 18 H 3.977414 3.978557 4.475632 5.522216 5.521675 19 H 3.967873 3.455433 2.512157 2.775647 3.451353 20 H 3.456176 3.968793 3.699293 3.450678 2.775741 21 H 4.799830 4.800669 4.821899 5.551613 5.551405 22 O 3.042247 3.529490 3.837546 4.366056 3.940496 23 O 3.527620 3.042092 2.920850 3.940790 4.365610 6 7 8 9 10 6 C 0.000000 7 H 2.145026 0.000000 8 H 3.376757 2.489476 0.000000 9 H 3.814171 4.267105 2.456212 0.000000 10 H 3.282556 4.544896 3.869551 2.587105 0.000000 11 H 2.129969 3.867877 4.542767 4.224383 2.281389 12 H 1.089002 2.456402 4.267089 4.890455 4.225433 13 H 3.324724 4.922664 4.288849 2.506011 1.746771 14 H 2.155957 4.289232 4.923229 4.213753 2.898114 15 C 3.979614 3.929773 3.931473 4.351611 5.856735 16 C 3.008118 3.889143 3.418796 2.701112 3.894229 17 C 2.294954 3.417737 3.889628 3.749163 4.279176 18 H 4.473069 3.866732 3.868723 4.803893 6.460780 19 H 3.697869 4.823761 4.068804 2.629649 3.754769 20 H 2.511349 4.069749 4.824940 4.484439 4.500035 21 H 4.819473 4.983910 4.985279 5.102575 6.606143 22 O 2.918782 3.194578 3.981961 4.524441 5.394561 23 O 3.834723 3.979444 3.194707 3.063637 4.891964 11 12 13 14 15 11 H 0.000000 12 H 2.586995 0.000000 13 H 2.899397 4.212695 0.000000 14 H 1.746857 2.505887 2.345689 0.000000 15 C 5.855540 4.348591 4.996823 4.997808 0.000000 16 C 4.279861 3.747954 2.806680 3.336164 2.219942 17 C 3.892754 2.698342 3.333894 2.807050 2.220371 18 H 6.459153 4.800820 5.815680 5.816468 1.091906 19 H 4.500787 4.483484 2.339963 3.437194 3.114535 20 H 3.755137 2.629226 3.434623 2.341057 3.114285 21 H 6.605435 5.099923 5.517130 5.518445 1.107986 22 O 4.890946 3.060997 4.639150 4.026862 1.419214 23 O 5.393419 4.521616 4.026157 4.640347 1.419420 16 17 18 19 20 16 C 0.000000 17 C 1.382933 0.000000 18 H 3.120742 3.121075 0.000000 19 H 1.081765 2.214016 4.047552 0.000000 20 H 2.213507 1.081833 4.047562 2.697494 0.000000 21 H 2.752425 2.753277 1.807971 3.400543 3.400324 22 O 2.252758 1.393673 2.061567 3.255539 2.117957 23 O 1.393224 2.252761 2.061439 2.117851 3.255088 21 22 23 21 H 0.000000 22 O 2.083792 0.000000 23 O 2.083970 2.265639 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.834606 0.703893 1.463497 2 6 0 0.835901 -0.706705 1.462174 3 6 0 1.111652 -1.366417 0.279222 4 6 0 2.076799 -0.777888 -0.729332 5 6 0 2.076045 0.780978 -0.727293 6 6 0 1.108509 1.365968 0.281219 7 1 0 0.402320 1.242191 2.302879 8 1 0 0.404532 -1.247284 2.300579 9 1 0 0.972315 -2.445466 0.232981 10 1 0 3.085934 -1.138924 -0.487209 11 1 0 3.084308 1.142459 -0.482344 12 1 0 0.968123 2.444985 0.237192 13 1 0 1.861408 -1.170140 -1.732507 14 1 0 1.861921 1.175548 -1.729817 15 6 0 -2.626012 -0.000545 0.128500 16 6 0 -0.764079 -0.691019 -0.863767 17 6 0 -0.763564 0.691913 -0.862375 18 1 0 -3.065373 -0.001450 1.128110 19 1 0 -0.470989 -1.348030 -1.671635 20 1 0 -0.471911 1.349464 -1.670415 21 1 0 -3.419464 -0.000479 -0.644847 22 8 0 -1.784995 1.132573 -0.022839 23 8 0 -1.784038 -1.133066 -0.023915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696248 0.9967787 0.9246153 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6400950546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000524 -0.000906 -0.000208 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489948592 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 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 0.000234576 0.000157136 0.000313658 2 6 0.000249429 -0.000138896 0.000381083 3 6 -0.000081416 -0.000237915 -0.000269992 4 6 -0.000172146 0.000444011 0.000001059 5 6 -0.000225414 -0.000436083 -0.000000135 6 6 -0.000021949 0.000213936 -0.000204650 7 1 -0.000141840 -0.000010162 -0.000041769 8 1 -0.000133413 0.000008762 -0.000039640 9 1 0.000128438 0.000015425 -0.000080810 10 1 -0.000110445 0.000011349 0.000084892 11 1 -0.000104476 -0.000012773 0.000087260 12 1 0.000103279 -0.000021139 -0.000094530 13 1 -0.000030314 0.000121458 0.000093545 14 1 -0.000026939 -0.000120910 0.000090896 15 6 0.001613063 -0.000036994 0.003247710 16 6 0.002716304 -0.001529818 -0.000512381 17 6 0.002482604 0.001536375 -0.000574397 18 1 0.000702729 0.000017748 0.000667964 19 1 -0.000053724 -0.000013299 -0.000066506 20 1 -0.000031719 0.000023518 -0.000043079 21 1 0.002254429 -0.000013197 0.000284103 22 8 -0.004586040 0.001909188 -0.001655907 23 8 -0.004765015 -0.001887721 -0.001668375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765015 RMS 0.001178548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404123 RMS 0.000552161 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28338 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36918 0.38790 0.39041 Eigenvalues --- 0.41434 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 0.56195 0.56177 0.17495 -0.17489 0.15535 D79 R21 D11 D5 D44 1 -0.15522 -0.12354 -0.11777 0.11776 -0.11200 RFO step: Lambda0=9.536036803D-06 Lambda=-1.68599229D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528444 RMS(Int)= 0.00370103 Iteration 2 RMS(Cart)= 0.00444875 RMS(Int)= 0.00122831 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R2 2.61244 0.00040 0.00000 0.00072 0.00055 2.61299 R3 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R4 2.61209 0.00045 0.00000 0.00105 0.00088 2.61297 R5 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R6 2.86283 -0.00019 0.00000 -0.00107 -0.00079 2.86204 R7 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 R8 4.34265 -0.00020 0.00000 0.01045 0.01033 4.35298 R9 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R10 2.07640 -0.00008 0.00000 -0.00011 -0.00011 2.07629 R11 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R12 2.86307 -0.00021 0.00000 -0.00130 -0.00101 2.86206 R13 2.07635 -0.00008 0.00000 -0.00005 -0.00005 2.07629 R14 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R15 2.05791 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R16 4.33683 -0.00021 0.00000 0.01509 0.01498 4.35181 R17 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R18 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R19 2.68193 -0.00042 0.00000 0.00305 0.00291 2.68484 R20 2.68232 -0.00047 0.00000 0.00262 0.00245 2.68477 R21 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R22 2.04424 0.00004 0.00000 -0.00075 -0.00075 2.04349 R23 2.63281 0.00240 0.00000 0.00137 0.00142 2.63423 R24 2.04437 0.00004 0.00000 -0.00085 -0.00085 2.04351 R25 2.63366 0.00230 0.00000 0.00051 0.00059 2.63425 A1 2.06910 0.00001 0.00000 -0.00024 -0.00003 2.06906 A2 2.09022 0.00000 0.00000 0.00001 -0.00012 2.09010 A3 2.09682 -0.00002 0.00000 -0.00012 -0.00021 2.09661 A4 2.06947 0.00000 0.00000 -0.00054 -0.00034 2.06913 A5 2.09012 0.00001 0.00000 0.00011 -0.00002 2.09010 A6 2.09668 -0.00001 0.00000 -0.00003 -0.00013 2.09655 A7 2.10764 -0.00026 0.00000 -0.00152 -0.00162 2.10602 A8 2.07571 0.00012 0.00000 0.00217 0.00192 2.07763 A9 1.69366 0.00019 0.00000 0.00480 0.00508 1.69874 A10 2.02437 0.00012 0.00000 -0.00127 -0.00091 2.02346 A11 1.64558 -0.00013 0.00000 -0.00242 -0.00283 1.64275 A12 1.73723 -0.00005 0.00000 -0.00114 -0.00106 1.73617 A13 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A14 1.88679 -0.00014 0.00000 -0.00119 -0.00116 1.88563 A15 1.92233 -0.00004 0.00000 0.00046 0.00049 1.92282 A16 1.90576 -0.00007 0.00000 -0.00020 -0.00023 1.90553 A17 1.93713 -0.00009 0.00000 -0.00058 -0.00049 1.93664 A18 1.83796 0.00008 0.00000 0.00029 0.00028 1.83824 A19 1.96849 0.00026 0.00000 0.00115 0.00106 1.96955 A20 1.90587 -0.00008 0.00000 -0.00032 -0.00035 1.90552 A21 1.93704 -0.00009 0.00000 -0.00052 -0.00043 1.93661 A22 1.88661 -0.00015 0.00000 -0.00116 -0.00113 1.88548 A23 1.92234 -0.00004 0.00000 0.00056 0.00058 1.92292 A24 1.83814 0.00009 0.00000 0.00018 0.00017 1.83831 A25 2.10701 -0.00025 0.00000 -0.00114 -0.00124 2.10576 A26 2.07551 0.00012 0.00000 0.00233 0.00209 2.07760 A27 1.69499 0.00019 0.00000 0.00377 0.00405 1.69904 A28 2.02415 0.00012 0.00000 -0.00103 -0.00067 2.02348 A29 1.64670 -0.00013 0.00000 -0.00305 -0.00346 1.64324 A30 1.73728 -0.00006 0.00000 -0.00135 -0.00127 1.73601 A31 1.92925 0.00119 0.00000 0.00283 0.00267 1.93192 A32 1.91424 -0.00014 0.00000 -0.00134 0.00026 1.91450 A33 1.91381 -0.00012 0.00000 -0.00083 0.00078 1.91458 A34 1.92825 -0.00163 0.00000 -0.01552 -0.01387 1.91438 A35 1.92825 -0.00164 0.00000 -0.01559 -0.01393 1.91432 A36 1.84842 0.00236 0.00000 0.03149 0.02480 1.87321 A37 1.86826 -0.00011 0.00000 -0.00025 -0.00016 1.86810 A38 1.54259 0.00031 0.00000 0.00331 0.00310 1.54569 A39 1.77673 0.00026 0.00000 0.00969 0.01105 1.78778 A40 2.22434 -0.00022 0.00000 -0.00374 -0.00324 2.22109 A41 1.89331 -0.00010 0.00000 0.01046 0.00821 1.90152 A42 2.04410 0.00009 0.00000 -0.01394 -0.01276 2.03135 A43 1.86975 -0.00012 0.00000 -0.00149 -0.00141 1.86833 A44 1.54455 0.00030 0.00000 0.00177 0.00156 1.54611 A45 1.77707 0.00023 0.00000 0.00902 0.01041 1.78748 A46 2.22328 -0.00022 0.00000 -0.00289 -0.00238 2.22090 A47 1.89285 -0.00007 0.00000 0.01091 0.00869 1.90154 A48 2.04355 0.00008 0.00000 -0.01344 -0.01226 2.03129 A49 1.81946 -0.00055 0.00000 0.03726 0.02895 1.84840 A50 1.81918 -0.00056 0.00000 0.03763 0.02926 1.84843 D1 0.00061 -0.00001 0.00000 -0.00066 -0.00066 -0.00004 D2 -2.89421 0.00001 0.00000 0.00141 0.00153 -2.89268 D3 2.89488 -0.00002 0.00000 -0.00222 -0.00235 2.89253 D4 0.00005 0.00000 0.00000 -0.00016 -0.00015 -0.00010 D5 -0.58032 0.00010 0.00000 -0.00007 -0.00009 -0.58041 D6 2.98786 0.00009 0.00000 -0.00025 -0.00040 2.98745 D7 1.15429 0.00002 0.00000 -0.00159 -0.00195 1.15234 D8 2.80957 0.00011 0.00000 0.00148 0.00159 2.81115 D9 0.09455 0.00010 0.00000 0.00130 0.00128 0.09583 D10 -1.73901 0.00003 0.00000 -0.00004 -0.00027 -1.73928 D11 0.57853 -0.00010 0.00000 0.00139 0.00141 0.57994 D12 -2.98682 -0.00009 0.00000 -0.00056 -0.00041 -2.98723 D13 -1.15407 0.00000 0.00000 0.00160 0.00197 -1.15210 D14 -2.81078 -0.00011 0.00000 -0.00066 -0.00077 -2.81155 D15 -0.09295 -0.00011 0.00000 -0.00261 -0.00259 -0.09554 D16 1.73981 -0.00002 0.00000 -0.00045 -0.00022 1.73959 D17 -0.54723 0.00003 0.00000 -0.00182 -0.00175 -0.54897 D18 1.56164 0.00000 0.00000 -0.00218 -0.00218 1.55946 D19 -2.72197 0.00000 0.00000 -0.00224 -0.00223 -2.72421 D20 3.00628 0.00002 0.00000 -0.00073 -0.00065 3.00563 D21 -1.16804 -0.00001 0.00000 -0.00108 -0.00108 -1.16912 D22 0.83153 -0.00001 0.00000 -0.00115 -0.00113 0.83040 D23 1.21230 0.00012 0.00000 0.00205 0.00218 1.21447 D24 -2.96202 0.00009 0.00000 0.00170 0.00174 -2.96027 D25 -0.96245 0.00009 0.00000 0.00163 0.00169 -0.96076 D26 0.99837 -0.00005 0.00000 -0.00150 -0.00188 0.99649 D27 -3.03564 -0.00020 0.00000 -0.00432 -0.00422 -3.03986 D28 -0.98689 -0.00002 0.00000 -0.01713 -0.01572 -1.00261 D29 -1.12633 0.00020 0.00000 -0.00028 -0.00051 -1.12684 D30 1.12285 0.00006 0.00000 -0.00309 -0.00285 1.12000 D31 -3.11159 0.00024 0.00000 -0.01590 -0.01435 -3.12594 D32 3.11015 0.00011 0.00000 0.00178 0.00124 3.11139 D33 -0.92386 -0.00003 0.00000 -0.00104 -0.00110 -0.92496 D34 1.12488 0.00015 0.00000 -0.01385 -0.01260 1.11229 D35 -0.00172 0.00000 0.00000 0.00071 0.00071 -0.00102 D36 2.09613 -0.00007 0.00000 -0.00023 -0.00028 2.09585 D37 -2.16828 -0.00006 0.00000 -0.00049 -0.00052 -2.16881 D38 -2.09973 0.00007 0.00000 0.00162 0.00166 -2.09807 D39 -0.00188 0.00000 0.00000 0.00068 0.00068 -0.00120 D40 2.01690 0.00001 0.00000 0.00042 0.00043 2.01733 D41 2.16491 0.00006 0.00000 0.00171 0.00174 2.16665 D42 -2.02042 -0.00001 0.00000 0.00077 0.00076 -2.01966 D43 -0.00165 0.00000 0.00000 0.00051 0.00051 -0.00114 D44 0.55027 -0.00003 0.00000 0.00039 0.00032 0.55059 D45 -3.00597 -0.00001 0.00000 0.00135 0.00127 -3.00470 D46 -1.21139 -0.00013 0.00000 -0.00195 -0.00207 -1.21346 D47 -1.55861 0.00000 0.00000 0.00086 0.00086 -1.55775 D48 1.16834 0.00002 0.00000 0.00182 0.00182 1.17015 D49 2.96292 -0.00010 0.00000 -0.00148 -0.00153 2.96139 D50 2.72489 0.00000 0.00000 0.00099 0.00098 2.72587 D51 -0.83135 0.00002 0.00000 0.00195 0.00193 -0.82941 D52 0.96323 -0.00009 0.00000 -0.00135 -0.00141 0.96182 D53 -0.99718 0.00005 0.00000 0.00086 0.00125 -0.99593 D54 3.03691 0.00019 0.00000 0.00361 0.00350 3.04042 D55 0.98827 0.00003 0.00000 0.01627 0.01488 1.00315 D56 1.12731 -0.00020 0.00000 -0.00027 -0.00003 1.12728 D57 -1.12178 -0.00006 0.00000 0.00248 0.00223 -1.11956 D58 3.11276 -0.00022 0.00000 0.01514 0.01360 3.12636 D59 -3.10912 -0.00011 0.00000 -0.00226 -0.00172 -3.11084 D60 0.92497 0.00003 0.00000 0.00049 0.00054 0.92551 D61 -1.12368 -0.00013 0.00000 0.01315 0.01191 -1.11176 D62 2.56131 -0.00030 0.00000 -0.18806 -0.18906 2.37224 D63 -1.59096 0.00004 0.00000 -0.19560 -0.19457 -1.78552 D64 0.49746 -0.00141 0.00000 -0.20400 -0.20429 0.29317 D65 -2.56250 0.00033 0.00000 0.18925 0.19024 -2.37226 D66 1.59005 -0.00001 0.00000 0.19648 0.19545 1.78550 D67 -0.49837 0.00143 0.00000 0.20483 0.20513 -0.29324 D68 -0.00069 0.00000 0.00000 0.00036 0.00036 -0.00034 D69 1.77241 0.00020 0.00000 0.00012 0.00015 1.77256 D70 -1.90649 -0.00018 0.00000 -0.01409 -0.01480 -1.92129 D71 -1.77041 -0.00022 0.00000 -0.00213 -0.00216 -1.77257 D72 0.00270 -0.00002 0.00000 -0.00236 -0.00237 0.00033 D73 2.60698 -0.00040 0.00000 -0.01658 -0.01732 2.58967 D74 1.90423 0.00020 0.00000 0.01593 0.01662 1.92085 D75 -2.60585 0.00041 0.00000 0.01569 0.01641 -2.58944 D76 -0.00157 0.00003 0.00000 0.00147 0.00146 -0.00011 D77 2.27597 -0.00139 0.00000 -0.11842 -0.11927 2.15669 D78 0.30941 -0.00135 0.00000 -0.12632 -0.12726 0.18216 D79 -2.36175 -0.00088 0.00000 -0.11294 -0.11318 -2.47493 D80 -2.27520 0.00137 0.00000 0.11772 0.11856 -2.15664 D81 -0.30700 0.00132 0.00000 0.12411 0.12502 -0.18198 D82 2.36020 0.00089 0.00000 0.11426 0.11446 2.47466 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360925 0.001800 NO RMS Displacement 0.055207 0.001200 NO Predicted change in Energy=-1.108890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824531 0.705825 1.525881 2 6 0 0.824911 -0.705994 1.525928 3 6 0 1.147270 -1.366837 0.354905 4 6 0 2.153551 -0.778616 -0.612145 5 6 0 2.153730 0.778846 -0.611635 6 6 0 1.146600 1.366687 0.354776 7 1 0 0.357463 1.245216 2.346034 8 1 0 0.358218 -1.245586 2.346164 9 1 0 1.010320 -2.445786 0.301971 10 1 0 3.151159 -1.139774 -0.326587 11 1 0 3.151081 1.139578 -0.324642 12 1 0 1.009283 2.445586 0.301798 13 1 0 1.981224 -1.171158 -1.623305 14 1 0 1.982643 1.172056 -1.622734 15 6 0 -2.543011 0.000210 0.170326 16 6 0 -0.679202 -0.691937 -0.875793 17 6 0 -0.679018 0.691657 -0.875957 18 1 0 -2.840903 0.000462 1.222791 19 1 0 -0.350924 -1.346761 -1.671278 20 1 0 -0.350779 1.346046 -1.671833 21 1 0 -3.430519 0.000135 -0.486264 22 8 0 -1.746282 1.144588 -0.102011 23 8 0 -1.746504 -1.144368 -0.101626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411819 0.000000 3 C 2.402347 1.382723 0.000000 4 C 2.922502 2.518316 1.514527 0.000000 5 C 2.518149 2.922274 2.559514 1.557462 0.000000 6 C 1.382734 2.402309 2.733524 2.559534 1.514536 7 H 1.087082 2.167557 3.378048 4.009072 3.491688 8 H 2.167560 1.087083 2.145325 3.491830 4.008836 9 H 3.386019 2.135258 1.088894 2.218568 3.541231 10 H 3.500154 3.005230 2.128747 1.098727 2.181105 11 H 3.004233 3.498830 3.280116 2.181100 1.098728 12 H 2.135248 3.385993 3.815289 3.541204 2.218590 13 H 3.844265 3.386902 2.155710 1.098285 2.203577 14 H 3.387089 3.844670 3.324888 2.203548 1.098275 15 C 3.698075 3.698551 3.939677 4.824575 4.824636 16 C 3.159587 2.833870 2.303499 2.846316 3.202887 17 C 2.833670 3.159792 3.014589 3.202304 2.846389 18 H 3.744970 3.745553 4.304446 5.377595 5.377486 19 H 3.977013 3.466310 2.520001 2.777939 3.451715 20 H 3.466499 3.977285 3.702911 3.450913 2.778184 21 H 4.759430 4.759855 4.851013 5.639516 5.639676 22 O 3.074349 3.561723 3.858583 4.378087 3.950136 23 O 3.561209 3.074618 2.937999 3.950295 4.378434 6 7 8 9 10 6 C 0.000000 7 H 2.145367 0.000000 8 H 3.378038 2.490802 0.000000 9 H 3.815273 4.269416 2.458545 0.000000 10 H 3.280985 4.542667 3.867211 2.585333 0.000000 11 H 2.128645 3.866261 4.541178 4.222599 2.279354 12 H 1.088893 2.458589 4.269435 4.891373 4.223425 13 H 3.324163 4.922511 4.289099 2.504799 1.746771 14 H 2.155782 4.289252 4.922997 4.211732 2.896548 15 C 3.938846 3.833601 3.834502 4.315829 5.828384 16 C 3.014264 3.899668 3.429836 2.705106 3.895363 17 C 2.302879 3.429570 3.900107 3.752989 4.280912 18 H 4.303510 3.611182 3.612336 4.654455 6.293292 19 H 3.702739 4.833111 4.080804 2.637149 3.757077 20 H 2.519865 4.081058 4.833584 4.486255 4.500285 21 H 4.850240 4.890905 4.891727 5.130779 6.681570 22 O 2.937133 3.229365 4.016890 4.544539 5.408666 23 O 3.857946 4.015946 3.229825 3.075168 4.902829 11 12 13 14 15 11 H 0.000000 12 H 2.585611 0.000000 13 H 2.897343 4.210883 0.000000 14 H 1.746810 2.504622 2.343215 0.000000 15 C 5.828022 4.314619 5.005788 5.006978 0.000000 16 C 4.281272 3.752566 2.804692 3.334338 2.246601 17 C 3.895413 2.704391 3.332492 2.805869 2.246614 18 H 6.292536 4.653041 5.720653 5.721559 1.093811 19 H 4.501039 4.486099 2.339242 3.433996 3.164029 20 H 3.757736 2.637040 3.431751 2.340415 3.163970 21 H 6.681460 5.129630 5.652588 5.653961 1.103984 22 O 4.902423 3.073889 4.644493 4.027186 1.420755 23 O 5.408556 4.543663 4.026435 4.646087 1.420717 16 17 18 19 20 16 C 0.000000 17 C 1.383594 0.000000 18 H 3.091347 3.091317 0.000000 19 H 1.081368 2.212539 4.048536 0.000000 20 H 2.212445 1.081381 4.048477 2.692806 0.000000 21 H 2.863641 2.863707 1.807904 3.564027 3.563964 22 O 2.260580 1.393983 2.064539 3.258288 2.110060 23 O 1.393973 2.260553 2.064564 2.110075 3.258183 21 22 23 21 H 0.000000 22 O 2.072215 0.000000 23 O 2.072134 2.288955 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.817039 0.705638 1.467192 2 6 0 0.817524 -0.706181 1.467000 3 6 0 1.105304 -1.366811 0.286884 4 6 0 2.082624 -0.778358 -0.709288 5 6 0 2.082703 0.779104 -0.708531 6 6 0 1.104429 1.366712 0.287217 7 1 0 0.374289 1.244862 2.300833 8 1 0 0.375230 -1.245940 2.300538 9 1 0 0.966933 -2.445763 0.237833 10 1 0 3.088236 -1.139484 -0.453293 11 1 0 3.088048 1.139869 -0.450978 12 1 0 0.965531 2.445609 0.238480 13 1 0 1.880621 -1.170753 -1.714997 14 1 0 1.881883 1.172462 -1.714090 15 6 0 -2.588913 -0.000025 0.211290 16 6 0 -0.756671 -0.691859 -0.889379 17 6 0 -0.756594 0.691735 -0.889325 18 1 0 -2.855679 0.000036 1.272072 19 1 0 -0.451915 -1.346530 -1.694293 20 1 0 -0.451986 1.346276 -1.694417 21 1 0 -3.495373 -0.000065 -0.418877 22 8 0 -1.800635 1.144458 -0.084209 23 8 0 -1.800676 -1.144497 -0.084187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521459 0.9973242 0.9260072 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8383408367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000379 0.001341 0.000147 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577258 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 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 -0.000063789 -0.000088138 -0.000106626 2 6 -0.000055098 0.000085360 -0.000115178 3 6 -0.000043623 0.000090155 0.000102815 4 6 0.000032876 -0.000070492 -0.000003908 5 6 0.000034039 0.000069375 -0.000004387 6 6 -0.000030033 -0.000085159 0.000105356 7 1 0.000011784 -0.000005743 0.000011799 8 1 0.000012336 0.000005562 0.000012531 9 1 -0.000030260 -0.000007200 0.000046696 10 1 0.000008194 -0.000006255 -0.000020699 11 1 0.000008465 0.000006370 -0.000025055 12 1 -0.000031233 0.000007399 0.000044130 13 1 -0.000000571 -0.000018758 -0.000018456 14 1 -0.000004586 0.000019106 -0.000018325 15 6 0.000267558 0.000018687 -0.001211663 16 6 -0.000890761 0.000324173 0.000331687 17 6 -0.000864164 -0.000322622 0.000317365 18 1 0.000220793 -0.000004923 -0.000127867 19 1 0.000070291 -0.000008163 0.000052893 20 1 0.000076328 0.000009471 0.000056892 21 1 -0.000594294 0.000004898 0.000268112 22 8 0.000914247 -0.000146106 0.000150358 23 8 0.000951501 0.000123003 0.000151530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211663 RMS 0.000293376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912360 RMS 0.000148122 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00410 0.00434 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28658 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41526 0.41591 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56197 -0.56177 0.17447 -0.17446 -0.15637 D79 R21 D5 D11 D44 1 0.15631 0.12391 -0.11767 0.11764 0.11197 RFO step: Lambda0=5.402656254D-07 Lambda=-1.91421277D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175226 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R2 2.61299 -0.00010 0.00000 0.00000 0.00000 2.61299 R3 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R4 2.61297 -0.00010 0.00000 0.00020 0.00020 2.61317 R5 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R6 2.86204 0.00002 0.00000 0.00029 0.00029 2.86233 R7 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R8 4.35298 -0.00004 0.00000 -0.00535 -0.00535 4.34763 R9 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R10 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R11 2.07546 0.00002 0.00000 0.00007 0.00007 2.07553 R12 2.86206 0.00002 0.00000 0.00013 0.00013 2.86219 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07630 R14 2.07544 0.00002 0.00000 0.00012 0.00012 2.07556 R15 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R16 4.35181 -0.00004 0.00000 -0.00102 -0.00102 4.35079 R17 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R18 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R19 2.68484 -0.00016 0.00000 -0.00025 -0.00025 2.68459 R20 2.68477 -0.00013 0.00000 -0.00034 -0.00034 2.68442 R21 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R22 2.04349 -0.00001 0.00000 0.00007 0.00007 2.04356 R23 2.63423 -0.00091 0.00000 -0.00247 -0.00247 2.63176 R24 2.04351 -0.00001 0.00000 -0.00003 -0.00003 2.04349 R25 2.63425 -0.00090 0.00000 -0.00294 -0.00294 2.63131 A1 2.06906 0.00000 0.00000 -0.00004 -0.00004 2.06902 A2 2.09010 -0.00001 0.00000 0.00017 0.00017 2.09027 A3 2.09661 0.00001 0.00000 0.00011 0.00011 2.09672 A4 2.06913 0.00001 0.00000 -0.00033 -0.00033 2.06880 A5 2.09010 -0.00001 0.00000 0.00023 0.00023 2.09033 A6 2.09655 0.00001 0.00000 0.00028 0.00028 2.09683 A7 2.10602 0.00005 0.00000 -0.00034 -0.00034 2.10568 A8 2.07763 -0.00002 0.00000 -0.00060 -0.00061 2.07703 A9 1.69874 -0.00006 0.00000 0.00072 0.00072 1.69946 A10 2.02346 -0.00002 0.00000 0.00017 0.00017 2.02363 A11 1.64275 0.00004 0.00000 0.00136 0.00136 1.64411 A12 1.73617 0.00001 0.00000 -0.00020 -0.00020 1.73596 A13 1.96953 -0.00005 0.00000 -0.00036 -0.00036 1.96917 A14 1.88563 0.00003 0.00000 0.00020 0.00020 1.88583 A15 1.92282 0.00001 0.00000 0.00002 0.00002 1.92284 A16 1.90553 0.00001 0.00000 0.00005 0.00005 1.90558 A17 1.93664 0.00002 0.00000 0.00006 0.00006 1.93669 A18 1.83824 -0.00002 0.00000 0.00007 0.00007 1.83830 A19 1.96955 -0.00005 0.00000 -0.00040 -0.00040 1.96915 A20 1.90552 0.00001 0.00000 0.00001 0.00001 1.90553 A21 1.93661 0.00002 0.00000 0.00015 0.00015 1.93675 A22 1.88548 0.00003 0.00000 0.00055 0.00055 1.88603 A23 1.92292 0.00001 0.00000 -0.00014 -0.00014 1.92278 A24 1.83831 -0.00002 0.00000 -0.00014 -0.00014 1.83817 A25 2.10576 0.00005 0.00000 0.00041 0.00041 2.10617 A26 2.07760 -0.00002 0.00000 -0.00049 -0.00049 2.07711 A27 1.69904 -0.00006 0.00000 -0.00036 -0.00036 1.69868 A28 2.02348 -0.00002 0.00000 0.00023 0.00023 2.02371 A29 1.64324 0.00004 0.00000 0.00008 0.00008 1.64332 A30 1.73601 0.00001 0.00000 -0.00003 -0.00003 1.73598 A31 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A32 1.91450 -0.00026 0.00000 -0.00258 -0.00259 1.91191 A33 1.91458 -0.00027 0.00000 -0.00244 -0.00245 1.91214 A34 1.91438 0.00036 0.00000 0.00366 0.00365 1.91804 A35 1.91432 0.00037 0.00000 0.00372 0.00371 1.91803 A36 1.87321 0.00001 0.00000 0.00000 0.00000 1.87321 A37 1.86810 0.00001 0.00000 0.00061 0.00061 1.86872 A38 1.54569 0.00000 0.00000 0.00027 0.00027 1.54596 A39 1.78778 -0.00024 0.00000 -0.00150 -0.00150 1.78628 A40 2.22109 0.00001 0.00000 -0.00062 -0.00062 2.22048 A41 1.90152 0.00014 0.00000 0.00024 0.00024 1.90176 A42 2.03135 -0.00005 0.00000 0.00063 0.00063 2.03198 A43 1.86833 0.00001 0.00000 -0.00042 -0.00042 1.86791 A44 1.54611 0.00000 0.00000 -0.00132 -0.00132 1.54479 A45 1.78748 -0.00023 0.00000 -0.00128 -0.00128 1.78620 A46 2.22090 0.00001 0.00000 0.00019 0.00019 2.22109 A47 1.90154 0.00013 0.00000 0.00044 0.00043 1.90198 A48 2.03129 -0.00004 0.00000 0.00100 0.00100 2.03229 A49 1.84840 -0.00020 0.00000 -0.00076 -0.00076 1.84764 A50 1.84843 -0.00020 0.00000 -0.00071 -0.00071 1.84773 D1 -0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00023 D2 -2.89268 -0.00001 0.00000 -0.00100 -0.00100 -2.89368 D3 2.89253 0.00001 0.00000 0.00091 0.00091 2.89345 D4 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D5 -0.58041 0.00000 0.00000 -0.00035 -0.00035 -0.58075 D6 2.98745 -0.00001 0.00000 -0.00077 -0.00077 2.98668 D7 1.15234 0.00002 0.00000 -0.00038 -0.00038 1.15196 D8 2.81115 -0.00001 0.00000 -0.00146 -0.00146 2.80970 D9 0.09583 -0.00002 0.00000 -0.00188 -0.00188 0.09395 D10 -1.73928 0.00002 0.00000 -0.00149 -0.00149 -1.74077 D11 0.57994 0.00000 0.00000 0.00193 0.00192 0.58187 D12 -2.98723 0.00001 0.00000 -0.00009 -0.00009 -2.98731 D13 -1.15210 -0.00003 0.00000 -0.00006 -0.00006 -1.15216 D14 -2.81155 0.00001 0.00000 0.00274 0.00274 -2.80881 D15 -0.09554 0.00002 0.00000 0.00072 0.00072 -0.09481 D16 1.73959 -0.00002 0.00000 0.00075 0.00075 1.74034 D17 -0.54897 0.00001 0.00000 -0.00311 -0.00311 -0.55208 D18 1.55946 0.00002 0.00000 -0.00313 -0.00313 1.55633 D19 -2.72421 0.00002 0.00000 -0.00293 -0.00293 -2.72714 D20 3.00563 0.00000 0.00000 -0.00098 -0.00098 3.00465 D21 -1.16912 0.00001 0.00000 -0.00100 -0.00100 -1.17012 D22 0.83040 0.00001 0.00000 -0.00080 -0.00080 0.82959 D23 1.21447 -0.00002 0.00000 -0.00148 -0.00148 1.21299 D24 -2.96027 -0.00002 0.00000 -0.00151 -0.00151 -2.96178 D25 -0.96076 -0.00002 0.00000 -0.00131 -0.00131 -0.96207 D26 0.99649 0.00002 0.00000 -0.00070 -0.00070 0.99578 D27 -3.03986 0.00003 0.00000 -0.00113 -0.00113 -3.04099 D28 -1.00261 -0.00004 0.00000 -0.00055 -0.00055 -1.00316 D29 -1.12684 -0.00003 0.00000 -0.00075 -0.00075 -1.12759 D30 1.12000 -0.00002 0.00000 -0.00118 -0.00117 1.11882 D31 -3.12594 -0.00009 0.00000 -0.00059 -0.00059 -3.12653 D32 3.11139 -0.00002 0.00000 -0.00119 -0.00119 3.11020 D33 -0.92496 -0.00001 0.00000 -0.00162 -0.00162 -0.92658 D34 1.11229 -0.00008 0.00000 -0.00104 -0.00104 1.11125 D35 -0.00102 0.00000 0.00000 0.00254 0.00254 0.00153 D36 2.09585 0.00001 0.00000 0.00299 0.00299 2.09884 D37 -2.16881 0.00001 0.00000 0.00291 0.00291 -2.16589 D38 -2.09807 -0.00001 0.00000 0.00249 0.00249 -2.09558 D39 -0.00120 0.00000 0.00000 0.00293 0.00293 0.00173 D40 2.01733 0.00000 0.00000 0.00286 0.00286 2.02019 D41 2.16665 -0.00001 0.00000 0.00234 0.00234 2.16899 D42 -2.01966 0.00000 0.00000 0.00279 0.00279 -2.01687 D43 -0.00114 0.00000 0.00000 0.00271 0.00271 0.00158 D44 0.55059 -0.00002 0.00000 -0.00106 -0.00106 0.54953 D45 -3.00470 0.00000 0.00000 -0.00082 -0.00082 -3.00551 D46 -1.21346 0.00002 0.00000 -0.00076 -0.00076 -1.21423 D47 -1.55775 -0.00002 0.00000 -0.00119 -0.00119 -1.55894 D48 1.17015 -0.00001 0.00000 -0.00095 -0.00095 1.16920 D49 2.96139 0.00002 0.00000 -0.00090 -0.00090 2.96049 D50 2.72587 -0.00002 0.00000 -0.00126 -0.00126 2.72461 D51 -0.82941 -0.00001 0.00000 -0.00102 -0.00102 -0.83043 D52 0.96182 0.00002 0.00000 -0.00097 -0.00097 0.96085 D53 -0.99593 -0.00002 0.00000 -0.00089 -0.00089 -0.99682 D54 3.04042 -0.00003 0.00000 -0.00051 -0.00051 3.03991 D55 1.00315 0.00003 0.00000 -0.00112 -0.00112 1.00203 D56 1.12728 0.00004 0.00000 -0.00052 -0.00052 1.12676 D57 -1.11956 0.00002 0.00000 -0.00014 -0.00014 -1.11969 D58 3.12636 0.00009 0.00000 -0.00075 -0.00075 3.12561 D59 -3.11084 0.00002 0.00000 -0.00027 -0.00027 -3.11111 D60 0.92551 0.00001 0.00000 0.00011 0.00011 0.92562 D61 -1.11176 0.00007 0.00000 -0.00050 -0.00050 -1.11226 D62 2.37224 -0.00016 0.00000 -0.00184 -0.00184 2.37041 D63 -1.78552 -0.00034 0.00000 -0.00397 -0.00398 -1.78950 D64 0.29317 0.00031 0.00000 0.00253 0.00253 0.29570 D65 -2.37226 0.00015 0.00000 0.00258 0.00258 -2.36968 D66 1.78550 0.00033 0.00000 0.00458 0.00458 1.79008 D67 -0.29324 -0.00031 0.00000 -0.00188 -0.00188 -0.29512 D68 -0.00034 0.00000 0.00000 0.00094 0.00094 0.00060 D69 1.77256 0.00001 0.00000 -0.00110 -0.00110 1.77146 D70 -1.92129 0.00020 0.00000 0.00241 0.00241 -1.91888 D71 -1.77257 -0.00002 0.00000 0.00035 0.00035 -1.77221 D72 0.00033 0.00000 0.00000 -0.00168 -0.00168 -0.00135 D73 2.58967 0.00019 0.00000 0.00183 0.00183 2.59150 D74 1.92085 -0.00021 0.00000 -0.00039 -0.00039 1.92046 D75 -2.58944 -0.00019 0.00000 -0.00243 -0.00243 -2.59187 D76 -0.00011 0.00000 0.00000 0.00108 0.00108 0.00098 D77 2.15669 0.00015 0.00000 0.00059 0.00059 2.15728 D78 0.18216 0.00020 0.00000 0.00051 0.00051 0.18267 D79 -2.47493 0.00002 0.00000 0.00029 0.00029 -2.47464 D80 -2.15664 -0.00015 0.00000 -0.00131 -0.00131 -2.15795 D81 -0.18198 -0.00019 0.00000 -0.00222 -0.00222 -0.18420 D82 2.47466 -0.00001 0.00000 0.00060 0.00060 2.47527 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011209 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-9.300944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823320 0.705837 1.525389 2 6 0 0.822774 -0.705599 1.525291 3 6 0 1.144780 -1.366184 0.353900 4 6 0 2.153407 -0.778878 -0.611502 5 6 0 2.153264 0.778772 -0.612081 6 6 0 1.146046 1.366555 0.354383 7 1 0 0.357397 1.245620 2.345952 8 1 0 0.356457 -1.245185 2.345750 9 1 0 1.007069 -2.445080 0.301160 10 1 0 3.150421 -1.139680 -0.323473 11 1 0 3.150741 1.139919 -0.326041 12 1 0 1.008590 2.445482 0.301703 13 1 0 1.983269 -1.172235 -1.622756 14 1 0 1.981462 1.171414 -1.623348 15 6 0 -2.540958 -0.000532 0.169329 16 6 0 -0.678574 -0.691529 -0.876258 17 6 0 -0.679207 0.691854 -0.876066 18 1 0 -2.834971 -0.000945 1.222646 19 1 0 -0.349606 -1.345443 -1.672255 20 1 0 -0.349930 1.346797 -1.671037 21 1 0 -3.432721 -0.000230 -0.482311 22 8 0 -1.744107 1.144023 -0.101220 23 8 0 -1.744077 -1.144679 -0.102389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401873 1.382829 0.000000 4 C 2.922296 2.518300 1.514680 0.000000 5 C 2.518501 2.922656 2.559491 1.557650 0.000000 6 C 1.382735 2.401947 2.732739 2.559412 1.514605 7 H 1.087093 2.167329 3.377834 4.008837 3.491853 8 H 2.167358 1.087087 2.145591 3.491677 4.009200 9 H 3.385377 2.135007 1.088927 2.218844 3.541326 10 H 3.498518 3.004046 2.129022 1.098716 2.181301 11 H 3.005514 3.500399 3.281272 2.181271 1.098729 12 H 2.134971 3.385411 3.814455 3.541334 2.218829 13 H 3.844926 3.387432 2.155887 1.098322 2.203813 14 H 3.387123 3.844433 3.323996 2.203868 1.098338 15 C 3.695432 3.694651 3.934938 4.822093 4.822202 16 C 3.158517 2.832257 2.300667 2.845670 3.201699 17 C 2.832802 3.158375 3.012518 3.202616 2.846074 18 H 3.738220 3.737276 4.296163 5.371517 5.371841 19 H 3.975982 3.465281 2.517722 2.776917 3.449727 20 H 3.464749 3.975433 3.700647 3.450768 2.776692 21 H 4.758495 4.757862 4.849597 5.641613 5.641534 22 O 3.070756 3.557459 3.854081 4.375905 3.947643 23 O 3.558877 3.070971 2.933046 3.947580 4.375925 6 7 8 9 10 6 C 0.000000 7 H 2.145446 0.000000 8 H 3.377896 2.490805 0.000000 9 H 3.814539 4.269017 2.458331 0.000000 10 H 3.279973 4.540536 3.865504 2.586154 0.000000 11 H 2.129118 3.866974 4.542600 4.223852 2.279600 12 H 1.088923 2.458186 4.269009 4.890562 4.222757 13 H 3.324977 4.923426 4.289625 2.504906 1.746837 14 H 2.155788 4.289340 4.922838 4.210962 2.897809 15 C 3.936644 3.832890 3.831577 4.310648 5.825144 16 C 3.013208 3.899797 3.429164 2.702341 3.894562 17 C 2.302341 3.429665 3.899336 3.750965 4.280879 18 H 4.297957 3.606516 3.604818 4.645880 6.285867 19 H 3.701239 4.833161 4.080802 2.635173 3.756560 20 H 2.518066 4.080042 4.832384 4.484343 4.500105 21 H 4.851109 4.890420 4.889348 5.128631 6.682914 22 O 2.934293 3.227273 4.013521 4.540103 5.405654 23 O 3.855872 4.015482 3.227342 3.069642 4.899492 11 12 13 14 15 11 H 0.000000 12 H 2.585995 0.000000 13 H 2.896638 4.212056 0.000000 14 H 1.746771 2.505105 2.343650 0.000000 15 C 5.825930 4.312748 5.005306 5.003942 0.000000 16 C 4.280256 3.751660 2.806019 3.332340 2.244817 17 C 3.895099 2.703888 3.334839 2.804919 2.244630 18 H 6.287190 4.648237 5.716964 5.715955 1.093582 19 H 4.499083 4.484676 2.339820 3.430866 3.162632 20 H 3.755863 2.635220 3.433899 2.338465 3.162728 21 H 6.683287 5.130441 5.657487 5.655801 1.104480 22 O 4.900010 3.071397 4.644723 4.024610 1.420625 23 O 5.406353 4.541996 4.025591 4.642978 1.420536 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 3.087451 3.087374 0.000000 19 H 1.081404 2.212043 4.045388 0.000000 20 H 2.212341 1.081366 4.045398 2.692240 0.000000 21 H 2.866778 2.866332 1.806706 3.568075 3.568074 22 O 2.259490 1.392427 2.062416 3.257334 2.109306 23 O 1.392665 2.259508 2.062498 2.109345 3.257569 21 22 23 21 H 0.000000 22 O 2.075082 0.000000 23 O 2.075000 2.288703 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.815589 0.706642 1.466584 2 6 0 0.814695 -0.704794 1.467432 3 6 0 1.102173 -1.366227 0.287568 4 6 0 2.082303 -0.779818 -0.707281 5 6 0 2.082525 0.777831 -0.708883 6 6 0 1.104122 1.366510 0.286212 7 1 0 0.373975 1.247083 2.300054 8 1 0 0.372419 -1.243722 2.301523 9 1 0 0.962715 -2.445121 0.239587 10 1 0 3.087220 -1.140695 -0.448270 11 1 0 3.088023 1.138901 -0.452351 12 1 0 0.965450 2.445440 0.236858 13 1 0 1.882592 -1.173789 -1.712872 14 1 0 1.881343 1.169859 -1.714957 15 6 0 -2.587050 0.000278 0.209874 16 6 0 -0.756183 -0.691893 -0.889230 17 6 0 -0.756471 0.691489 -0.889932 18 1 0 -2.850159 0.000629 1.271333 19 1 0 -0.450775 -1.346414 -1.694068 20 1 0 -0.450403 1.345827 -1.694617 21 1 0 -3.497473 0.000390 -0.415431 22 8 0 -1.798164 1.144445 -0.084598 23 8 0 -1.798730 -1.144257 -0.084258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528245 0.9986172 0.9271232 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0792248548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000372 0.000180 0.000145 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490585886 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0093 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 0.000010381 0.000015306 0.000012252 2 6 -0.000002217 -0.000024339 -0.000016920 3 6 0.000012795 -0.000004671 0.000028681 4 6 -0.000030446 -0.000010905 -0.000009736 5 6 -0.000000495 0.000003569 -0.000010015 6 6 -0.000024453 0.000021124 -0.000002073 7 1 -0.000017084 -0.000001789 -0.000011689 8 1 -0.000023477 0.000003341 -0.000014203 9 1 0.000002956 -0.000000551 0.000009390 10 1 -0.000001330 -0.000004838 -0.000002172 11 1 -0.000004961 0.000005658 -0.000000528 12 1 0.000016186 0.000003339 0.000017347 13 1 -0.000003610 0.000003900 0.000000161 14 1 -0.000002666 -0.000004716 0.000002545 15 6 -0.000129994 0.000012056 0.000116024 16 6 0.000052177 0.000030098 -0.000167705 17 6 0.000154641 -0.000037169 -0.000121600 18 1 -0.000031230 -0.000005336 0.000027678 19 1 0.000019307 0.000007088 -0.000002257 20 1 0.000008623 -0.000012673 -0.000015607 21 1 0.000017105 0.000004011 -0.000028930 22 8 -0.000051564 -0.000047326 0.000091286 23 8 0.000029356 0.000044822 0.000098069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167705 RMS 0.000044816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160672 RMS 0.000025967 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00130 0.00197 0.00408 0.00497 Eigenvalues --- 0.01344 0.01459 0.01498 0.01620 0.02297 Eigenvalues --- 0.02370 0.02528 0.02878 0.03199 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05181 Eigenvalues --- 0.05189 0.05478 0.07116 0.07200 0.07503 Eigenvalues --- 0.07515 0.07949 0.08524 0.09137 0.09435 Eigenvalues --- 0.09623 0.10241 0.10658 0.10958 0.11807 Eigenvalues --- 0.11868 0.12629 0.14564 0.18601 0.18977 Eigenvalues --- 0.23122 0.25507 0.25802 0.25891 0.28659 Eigenvalues --- 0.29154 0.29885 0.30414 0.31510 0.31910 Eigenvalues --- 0.31961 0.32771 0.33992 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37791 0.38792 0.39222 Eigenvalues --- 0.41527 0.41582 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.56483 -0.56428 -0.17190 0.17151 -0.15589 D79 R21 D5 D11 D69 1 0.15582 0.12231 -0.11685 0.11638 0.11439 RFO step: Lambda0=6.903546762D-10 Lambda=-1.30449923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05979414 RMS(Int)= 0.00221537 Iteration 2 RMS(Cart)= 0.00267199 RMS(Int)= 0.00064294 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00064294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00104 0.00158 2.66881 R2 2.61299 0.00000 0.00000 -0.00457 -0.00432 2.60867 R3 2.05431 0.00000 0.00000 -0.00009 -0.00009 2.05422 R4 2.61317 -0.00002 0.00000 0.00211 0.00237 2.61554 R5 2.05430 0.00000 0.00000 -0.00048 -0.00048 2.05381 R6 2.86233 -0.00001 0.00000 0.00241 0.00228 2.86461 R7 2.05777 0.00000 0.00000 -0.00008 -0.00008 2.05770 R8 4.34763 -0.00003 0.00000 -0.09911 -0.09910 4.24853 R9 2.94353 0.00003 0.00000 0.00175 0.00136 2.94489 R10 2.07627 0.00000 0.00000 -0.00026 -0.00026 2.07601 R11 2.07553 0.00000 0.00000 -0.00177 -0.00177 2.07376 R12 2.86219 0.00000 0.00000 -0.00344 -0.00360 2.85859 R13 2.07630 0.00000 0.00000 0.00020 0.00020 2.07649 R14 2.07556 0.00000 0.00000 0.00124 0.00124 2.07679 R15 2.05777 0.00000 0.00000 0.00013 0.00013 2.05790 R16 4.35079 -0.00002 0.00000 0.08145 0.08134 4.43214 R17 2.06657 0.00003 0.00000 0.00158 0.00158 2.06815 R18 2.08717 0.00000 0.00000 0.00104 0.00104 2.08821 R19 2.68459 0.00003 0.00000 0.00457 0.00477 2.68936 R20 2.68442 0.00005 0.00000 -0.00441 -0.00417 2.68025 R21 2.61421 -0.00007 0.00000 -0.00358 -0.00400 2.61021 R22 2.04356 0.00000 0.00000 0.00164 0.00164 2.04519 R23 2.63176 0.00011 0.00000 0.02174 0.02169 2.65345 R24 2.04349 0.00001 0.00000 -0.00171 -0.00171 2.04177 R25 2.63131 0.00016 0.00000 0.00094 0.00082 2.63212 A1 2.06902 0.00000 0.00000 0.00690 0.00626 2.07528 A2 2.09027 0.00000 0.00000 -0.00120 -0.00082 2.08945 A3 2.09672 0.00000 0.00000 -0.00614 -0.00585 2.09087 A4 2.06880 0.00001 0.00000 -0.00650 -0.00713 2.06167 A5 2.09033 0.00000 0.00000 0.00129 0.00162 2.09195 A6 2.09683 -0.00001 0.00000 0.00379 0.00410 2.10092 A7 2.10568 0.00001 0.00000 -0.01916 -0.02084 2.08484 A8 2.07703 -0.00001 0.00000 -0.00354 -0.00352 2.07351 A9 1.69946 -0.00001 0.00000 0.01896 0.01944 1.71890 A10 2.02363 0.00001 0.00000 0.00307 0.00340 2.02703 A11 1.64411 -0.00001 0.00000 0.03624 0.03610 1.68021 A12 1.73596 0.00001 0.00000 -0.00835 -0.00825 1.72771 A13 1.96917 0.00000 0.00000 0.00134 -0.00227 1.96690 A14 1.88583 0.00000 0.00000 -0.01051 -0.00951 1.87632 A15 1.92284 0.00000 0.00000 0.00576 0.00699 1.92983 A16 1.90558 0.00000 0.00000 0.00009 0.00121 1.90679 A17 1.93669 0.00000 0.00000 -0.00252 -0.00153 1.93517 A18 1.83830 0.00000 0.00000 0.00583 0.00530 1.84360 A19 1.96915 -0.00001 0.00000 -0.00168 -0.00515 1.96400 A20 1.90553 0.00000 0.00000 -0.00020 0.00102 1.90655 A21 1.93675 0.00000 0.00000 0.00196 0.00279 1.93954 A22 1.88603 0.00000 0.00000 0.01113 0.01221 1.89825 A23 1.92278 0.00000 0.00000 -0.00597 -0.00489 1.91789 A24 1.83817 0.00000 0.00000 -0.00512 -0.00564 1.83253 A25 2.10617 0.00000 0.00000 0.02176 0.01986 2.12603 A26 2.07711 -0.00001 0.00000 -0.00203 -0.00205 2.07506 A27 1.69868 -0.00002 0.00000 -0.03063 -0.03005 1.66863 A28 2.02371 0.00001 0.00000 0.00119 0.00161 2.02532 A29 1.64332 -0.00001 0.00000 -0.03121 -0.03143 1.61189 A30 1.73598 0.00002 0.00000 0.01237 0.01259 1.74857 A31 1.92965 0.00000 0.00000 0.00172 0.00170 1.93135 A32 1.91191 0.00005 0.00000 -0.00202 -0.00191 1.91000 A33 1.91214 0.00004 0.00000 0.00794 0.00797 1.92011 A34 1.91804 0.00000 0.00000 0.00047 0.00050 1.91854 A35 1.91803 0.00001 0.00000 0.00138 0.00145 1.91948 A36 1.87321 -0.00010 0.00000 -0.00980 -0.01006 1.86316 A37 1.86872 0.00001 0.00000 0.02267 0.02146 1.89018 A38 1.54596 0.00001 0.00000 0.03828 0.03884 1.58480 A39 1.78628 -0.00004 0.00000 -0.03216 -0.03145 1.75482 A40 2.22048 0.00000 0.00000 -0.01027 -0.01119 2.20929 A41 1.90176 -0.00002 0.00000 -0.00748 -0.00747 1.89429 A42 2.03198 0.00003 0.00000 -0.00066 -0.00040 2.03157 A43 1.86791 0.00001 0.00000 -0.02041 -0.02153 1.84638 A44 1.54479 0.00001 0.00000 -0.03171 -0.03088 1.51392 A45 1.78620 -0.00003 0.00000 -0.00741 -0.00665 1.77955 A46 2.22109 -0.00001 0.00000 0.01880 0.01793 2.23902 A47 1.90198 -0.00003 0.00000 -0.00029 -0.00098 1.90100 A48 2.03229 0.00004 0.00000 0.01491 0.01428 2.04658 A49 1.84764 0.00007 0.00000 0.00050 -0.00037 1.84728 A50 1.84773 0.00008 0.00000 0.00391 0.00330 1.85102 D1 -0.00023 0.00000 0.00000 0.00862 0.00868 0.00845 D2 -2.89368 0.00001 0.00000 0.01445 0.01434 -2.87934 D3 2.89345 -0.00001 0.00000 0.00583 0.00603 2.89948 D4 -0.00001 0.00000 0.00000 0.01165 0.01169 0.01168 D5 -0.58075 0.00001 0.00000 0.03730 0.03809 -0.54267 D6 2.98668 0.00000 0.00000 -0.01844 -0.01805 2.96863 D7 1.15196 -0.00001 0.00000 -0.01378 -0.01415 1.13781 D8 2.80970 0.00002 0.00000 0.03938 0.04000 2.84970 D9 0.09395 0.00001 0.00000 -0.01636 -0.01614 0.07781 D10 -1.74077 0.00000 0.00000 -0.01170 -0.01224 -1.75301 D11 0.58187 -0.00001 0.00000 0.03185 0.03116 0.61303 D12 -2.98731 0.00000 0.00000 -0.01918 -0.01934 -3.00666 D13 -1.15216 0.00000 0.00000 -0.01848 -0.01825 -1.17041 D14 -2.80881 -0.00002 0.00000 0.02563 0.02510 -2.78371 D15 -0.09481 -0.00001 0.00000 -0.02540 -0.02540 -0.12021 D16 1.74034 -0.00001 0.00000 -0.02470 -0.02431 1.71604 D17 -0.55208 0.00001 0.00000 -0.12317 -0.12307 -0.67516 D18 1.55633 0.00001 0.00000 -0.12941 -0.12941 1.42692 D19 -2.72714 0.00001 0.00000 -0.12526 -0.12474 -2.85189 D20 3.00465 0.00000 0.00000 -0.07229 -0.07246 2.93220 D21 -1.17012 0.00000 0.00000 -0.07852 -0.07879 -1.24891 D22 0.82959 0.00000 0.00000 -0.07438 -0.07413 0.75547 D23 1.21299 -0.00001 0.00000 -0.08210 -0.08268 1.13031 D24 -2.96178 -0.00001 0.00000 -0.08834 -0.08902 -3.05080 D25 -0.96207 -0.00001 0.00000 -0.08419 -0.08435 -1.04642 D26 0.99578 0.00000 0.00000 -0.05418 -0.05470 0.94108 D27 -3.04099 0.00001 0.00000 -0.04599 -0.04564 -3.08663 D28 -1.00316 0.00004 0.00000 -0.04042 -0.04038 -1.04354 D29 -1.12759 -0.00001 0.00000 -0.04490 -0.04492 -1.17250 D30 1.11882 0.00000 0.00000 -0.03671 -0.03586 1.08297 D31 -3.12653 0.00003 0.00000 -0.03113 -0.03060 3.12606 D32 3.11020 -0.00001 0.00000 -0.05481 -0.05521 3.05499 D33 -0.92658 -0.00001 0.00000 -0.04662 -0.04615 -0.97273 D34 1.11125 0.00002 0.00000 -0.04104 -0.04089 1.07036 D35 0.00153 0.00000 0.00000 0.15900 0.15882 0.16035 D36 2.09884 0.00000 0.00000 0.17184 0.17162 2.27046 D37 -2.16589 0.00000 0.00000 0.16663 0.16697 -1.99893 D38 -2.09558 0.00000 0.00000 0.17135 0.17144 -1.92414 D39 0.00173 0.00000 0.00000 0.18419 0.18423 0.18597 D40 2.02019 0.00000 0.00000 0.17898 0.17958 2.19977 D41 2.16899 0.00000 0.00000 0.16566 0.16516 2.33416 D42 -2.01687 0.00000 0.00000 0.17850 0.17795 -1.83892 D43 0.00158 0.00000 0.00000 0.17329 0.17330 0.17488 D44 0.54953 -0.00001 0.00000 -0.12843 -0.12841 0.42113 D45 -3.00551 -0.00001 0.00000 -0.07527 -0.07479 -3.08030 D46 -1.21423 0.00001 0.00000 -0.07718 -0.07646 -1.29068 D47 -1.55894 -0.00001 0.00000 -0.13474 -0.13479 -1.69373 D48 1.16920 -0.00001 0.00000 -0.08157 -0.08117 1.08803 D49 2.96049 0.00001 0.00000 -0.08349 -0.08284 2.87764 D50 2.72461 -0.00001 0.00000 -0.13167 -0.13223 2.59238 D51 -0.83043 -0.00001 0.00000 -0.07851 -0.07861 -0.90904 D52 0.96085 0.00001 0.00000 -0.08042 -0.08028 0.88057 D53 -0.99682 0.00000 0.00000 -0.05812 -0.05780 -1.05461 D54 3.03991 0.00000 0.00000 -0.06208 -0.06219 2.97772 D55 1.00203 -0.00004 0.00000 -0.06944 -0.06960 0.93243 D56 1.12676 0.00000 0.00000 -0.04705 -0.04707 1.07970 D57 -1.11969 0.00000 0.00000 -0.05101 -0.05146 -1.17115 D58 3.12561 -0.00004 0.00000 -0.05836 -0.05887 3.06674 D59 -3.11111 0.00001 0.00000 -0.05077 -0.05052 3.12156 D60 0.92562 0.00001 0.00000 -0.05472 -0.05491 0.87071 D61 -1.11226 -0.00003 0.00000 -0.06208 -0.06232 -1.17458 D62 2.37041 0.00000 0.00000 0.05538 0.05540 2.42580 D63 -1.78950 0.00004 0.00000 0.05652 0.05660 -1.73290 D64 0.29570 -0.00002 0.00000 0.05265 0.05271 0.34840 D65 -2.36968 -0.00001 0.00000 -0.01626 -0.01615 -2.38584 D66 1.79008 -0.00005 0.00000 -0.02440 -0.02440 1.76568 D67 -0.29512 0.00001 0.00000 -0.01995 -0.01990 -0.31501 D68 0.00060 0.00000 0.00000 0.06593 0.06606 0.06666 D69 1.77146 0.00003 0.00000 0.01510 0.01449 1.78595 D70 -1.91888 0.00004 0.00000 0.08431 0.08417 -1.83471 D71 -1.77221 -0.00002 0.00000 0.00043 0.00110 -1.77111 D72 -0.00135 0.00001 0.00000 -0.05041 -0.05047 -0.05182 D73 2.59150 0.00002 0.00000 0.01881 0.01921 2.61071 D74 1.92046 -0.00005 0.00000 0.03640 0.03657 1.95702 D75 -2.59187 -0.00003 0.00000 -0.01444 -0.01500 -2.60687 D76 0.00098 -0.00001 0.00000 0.05478 0.05468 0.05565 D77 2.15728 0.00000 0.00000 -0.01211 -0.01278 2.14451 D78 0.18267 0.00001 0.00000 -0.01972 -0.01966 0.16301 D79 -2.47464 -0.00001 0.00000 0.01500 0.01527 -2.45937 D80 -2.15795 0.00001 0.00000 -0.03943 -0.03873 -2.19669 D81 -0.18420 0.00000 0.00000 -0.06597 -0.06630 -0.25050 D82 2.47527 0.00001 0.00000 -0.00311 -0.00336 2.47191 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.281711 0.001800 NO RMS Displacement 0.059702 0.001200 NO Predicted change in Energy=-3.760287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844105 0.716243 1.521128 2 6 0 0.784214 -0.694732 1.512190 3 6 0 1.093044 -1.353434 0.334723 4 6 0 2.169341 -0.792033 -0.573201 5 6 0 2.139334 0.764132 -0.650409 6 6 0 1.195721 1.376527 0.360941 7 1 0 0.396925 1.269375 2.343163 8 1 0 0.282495 -1.220168 2.320520 9 1 0 0.928607 -2.428240 0.276176 10 1 0 3.140273 -1.116251 -0.174398 11 1 0 3.150689 1.155032 -0.472106 12 1 0 1.085195 2.459022 0.317464 13 1 0 2.098387 -1.234716 -1.574826 14 1 0 1.876632 1.105591 -1.661437 15 6 0 -2.533615 -0.045042 0.182528 16 6 0 -0.654373 -0.662898 -0.899870 17 6 0 -0.695182 0.717186 -0.859957 18 1 0 -2.843406 -0.094439 1.231024 19 1 0 -0.328493 -1.274793 -1.730952 20 1 0 -0.374871 1.418568 -1.616832 21 1 0 -3.414952 -0.015813 -0.483418 22 8 0 -1.733515 1.114215 -0.020736 23 8 0 -1.721712 -1.163256 -0.136949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412274 0.000000 3 C 2.398560 1.384086 0.000000 4 C 2.901269 2.505374 1.515886 0.000000 5 C 2.528929 2.939638 2.559158 1.558368 0.000000 6 C 1.380450 2.405166 2.732017 2.554058 1.512701 7 H 1.087045 2.167539 3.376024 3.986984 3.500391 8 H 2.168898 1.086831 2.148986 3.480964 4.026378 9 H 3.383019 2.133924 1.088887 2.222169 3.537747 10 H 3.391936 2.928015 2.122877 1.098576 2.182728 11 H 3.079910 3.599897 3.343243 2.182734 1.098833 12 H 2.131716 3.385872 3.812504 3.540907 2.218252 13 H 3.868383 3.398279 2.161292 1.097385 2.202638 14 H 3.368445 3.808733 3.262739 2.207015 1.098992 15 C 3.712195 3.632918 3.858460 4.821506 4.815081 16 C 3.163653 2.808662 2.248228 2.845479 3.146974 17 C 2.835308 3.131966 2.985378 3.250457 2.842639 18 H 3.786701 3.687687 4.228956 5.373035 5.394871 19 H 3.989389 3.477435 2.508777 2.795106 3.378603 20 H 3.438888 3.949721 3.694230 3.528305 2.771910 21 H 4.763788 4.698551 4.772904 5.638698 5.611265 22 O 3.029827 3.458485 3.768963 4.378503 3.939291 23 O 3.586802 3.036255 2.860331 3.932991 4.345819 6 7 8 9 10 6 C 0.000000 7 H 2.139804 0.000000 8 H 3.378869 2.492274 0.000000 9 H 3.815073 4.269365 2.460943 0.000000 10 H 3.206526 4.422135 3.795038 2.610708 0.000000 11 H 2.136569 3.939800 4.654769 4.282220 2.290735 12 H 1.088992 2.447945 4.265326 4.889945 4.153053 13 H 3.373513 4.951372 4.297836 2.493811 1.749502 14 H 2.151060 4.272374 4.879181 4.140176 2.957136 15 C 3.995076 3.870930 3.725910 4.204211 5.785144 16 C 3.028489 3.918696 3.399880 2.646761 3.889881 17 C 2.345386 3.428934 3.850276 3.717687 4.306065 18 H 4.385810 3.687355 3.496502 4.537229 6.230869 19 H 3.705231 4.857719 4.097647 2.634255 3.805303 20 H 2.525888 4.037262 4.785164 4.481123 4.567511 21 H 4.889771 4.916470 4.794127 5.026261 6.654129 22 O 2.965621 3.186043 3.872354 4.441176 5.362127 23 O 3.899975 4.069063 3.171630 2.965645 4.862357 11 12 13 14 15 11 H 0.000000 12 H 2.567114 0.000000 13 H 2.834471 4.272121 0.000000 14 H 1.743609 2.524717 2.352385 0.000000 15 C 5.846369 4.402765 5.095004 4.916752 0.000000 16 C 4.238673 3.775499 2.891406 3.180177 2.254969 17 C 3.890098 2.755006 3.482096 2.721665 2.246687 18 H 6.355391 4.773748 5.796063 5.664377 1.094419 19 H 4.426449 4.487304 2.432227 3.245557 3.168005 20 H 3.716103 2.637392 3.627490 2.273590 3.168600 21 H 6.669231 5.197841 5.750983 5.535896 1.105031 22 O 4.905186 3.141340 4.755644 3.965494 1.423149 23 O 5.406208 4.605010 4.082372 4.518829 1.418328 16 17 18 19 20 16 C 0.000000 17 C 1.381264 0.000000 18 H 3.107366 3.105769 0.000000 19 H 1.082271 2.204784 4.060951 0.000000 20 H 2.219157 1.080461 4.061175 2.696177 0.000000 21 H 2.865824 2.841869 1.808911 3.559158 3.547418 22 O 2.257334 1.392860 2.063882 3.256730 2.118034 23 O 1.404144 2.261099 2.066861 2.119987 3.266473 21 22 23 21 H 0.000000 22 O 2.078044 0.000000 23 O 2.074543 2.280465 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.832509 0.776215 1.430619 2 6 0 0.749913 -0.632322 1.491589 3 6 0 1.023518 -1.352325 0.341620 4 6 0 2.089446 -0.853821 -0.613997 5 6 0 2.082695 0.697077 -0.766255 6 6 0 1.170316 1.373574 0.232834 7 1 0 0.411491 1.375951 2.233568 8 1 0 0.256858 -1.109474 2.334456 9 1 0 0.840746 -2.425760 0.338783 10 1 0 3.063193 -1.174808 -0.219468 11 1 0 3.103669 1.078922 -0.627547 12 1 0 1.076213 2.454422 0.138936 13 1 0 1.990522 -1.343143 -1.591254 14 1 0 1.804420 0.993666 -1.787226 15 6 0 -2.584165 0.008531 0.198794 16 6 0 -0.738053 -0.692733 -0.889775 17 6 0 -0.755968 0.688161 -0.916285 18 1 0 -2.872737 0.015146 1.254463 19 1 0 -0.439420 -1.349534 -1.696459 20 1 0 -0.440374 1.346594 -1.712690 21 1 0 -3.478642 0.020481 -0.449946 22 8 0 -1.770070 1.142861 -0.076699 23 8 0 -1.797080 -1.137437 -0.082111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9600807 1.0052927 0.9329416 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0578026125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.021031 0.003230 0.007255 Ang= 2.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490216794 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 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 0.000301808 -0.000790489 0.000467407 2 6 -0.000476450 0.000772964 0.000019849 3 6 0.001364411 -0.000318853 0.000503499 4 6 -0.000298363 0.000863456 -0.000199646 5 6 0.000721770 -0.001090269 -0.000099448 6 6 -0.000462619 0.000679625 -0.000296298 7 1 0.000226109 -0.000017948 0.000209844 8 1 -0.000037049 0.000106632 0.000050854 9 1 -0.000098028 0.000010933 -0.000325669 10 1 0.000219944 0.000221312 -0.000212737 11 1 0.000050089 -0.000251472 0.000354836 12 1 0.000186447 0.000039380 -0.000116938 13 1 -0.000197153 0.000102843 -0.000220721 14 1 0.000228049 -0.000123623 -0.000131257 15 6 0.003107598 0.000763125 -0.002049993 16 6 -0.004300785 -0.001844334 0.002138704 17 6 -0.001323065 0.001326228 0.003876293 18 1 0.000646753 -0.000139958 -0.000629460 19 1 -0.000509016 -0.000367618 0.000336826 20 1 -0.000675997 0.000157134 -0.000026124 21 1 0.000111596 0.000149062 0.000241753 22 8 -0.000660769 0.000969405 -0.002086453 23 8 0.001874718 -0.001217534 -0.001805123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300785 RMS 0.001099928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175713 RMS 0.000656238 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00055 0.00226 0.00410 0.00497 Eigenvalues --- 0.01343 0.01459 0.01499 0.01620 0.02296 Eigenvalues --- 0.02370 0.02528 0.02879 0.03201 0.03489 Eigenvalues --- 0.03603 0.04078 0.04362 0.04639 0.05179 Eigenvalues --- 0.05184 0.05472 0.07126 0.07195 0.07503 Eigenvalues --- 0.07516 0.07949 0.08523 0.09122 0.09424 Eigenvalues --- 0.09631 0.10234 0.10657 0.10960 0.11802 Eigenvalues --- 0.11862 0.12609 0.14545 0.18517 0.18959 Eigenvalues --- 0.23039 0.25493 0.25728 0.25830 0.28627 Eigenvalues --- 0.29031 0.29881 0.30410 0.31505 0.31906 Eigenvalues --- 0.31955 0.32772 0.33994 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37869 0.38792 0.39261 Eigenvalues --- 0.41503 0.41547 0.43832 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.56551 -0.56327 0.17285 -0.17127 0.15780 D82 R21 D5 D69 D11 1 -0.15421 0.12197 -0.11842 0.11766 0.11495 RFO step: Lambda0=7.509181370D-07 Lambda=-5.87854465D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03071748 RMS(Int)= 0.00062535 Iteration 2 RMS(Cart)= 0.00070894 RMS(Int)= 0.00023196 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66881 -0.00032 0.00000 -0.00203 -0.00180 2.66701 R2 2.60867 0.00059 0.00000 0.00495 0.00508 2.61375 R3 2.05422 0.00006 0.00000 -0.00001 -0.00001 2.05420 R4 2.61554 0.00051 0.00000 -0.00264 -0.00254 2.61301 R5 2.05381 0.00000 0.00000 0.00048 0.00048 2.05429 R6 2.86461 0.00018 0.00000 -0.00200 -0.00206 2.86255 R7 2.05770 0.00002 0.00000 -0.00015 -0.00015 2.05754 R8 4.24853 0.00067 0.00000 0.08833 0.08834 4.33688 R9 2.94489 -0.00125 0.00000 -0.00237 -0.00254 2.94235 R10 2.07601 0.00005 0.00000 0.00059 0.00059 2.07660 R11 2.07376 0.00017 0.00000 0.00104 0.00104 2.07480 R12 2.85859 0.00065 0.00000 0.00423 0.00416 2.86275 R13 2.07649 0.00001 0.00000 -0.00043 -0.00043 2.07606 R14 2.07679 0.00003 0.00000 -0.00052 -0.00052 2.07628 R15 2.05790 0.00003 0.00000 0.00014 0.00014 2.05803 R16 4.43214 0.00065 0.00000 -0.07328 -0.07333 4.35881 R17 2.06815 -0.00078 0.00000 -0.00183 -0.00183 2.06632 R18 2.08821 -0.00023 0.00000 -0.00092 -0.00092 2.08728 R19 2.68936 -0.00133 0.00000 -0.00575 -0.00577 2.68359 R20 2.68025 -0.00043 0.00000 0.00462 0.00457 2.68482 R21 2.61021 0.00230 0.00000 0.00505 0.00503 2.61524 R22 2.04519 -0.00020 0.00000 -0.00157 -0.00157 2.04363 R23 2.65345 -0.00418 0.00000 -0.02096 -0.02096 2.63249 R24 2.04177 -0.00008 0.00000 0.00176 0.00176 2.04354 R25 2.63212 -0.00297 0.00000 -0.00077 -0.00074 2.63138 A1 2.07528 -0.00008 0.00000 -0.00478 -0.00490 2.07038 A2 2.08945 -0.00001 0.00000 0.00055 0.00064 2.09009 A3 2.09087 0.00012 0.00000 0.00364 0.00369 2.09456 A4 2.06167 0.00007 0.00000 0.00616 0.00600 2.06767 A5 2.09195 -0.00012 0.00000 -0.00185 -0.00178 2.09017 A6 2.10092 0.00011 0.00000 -0.00231 -0.00225 2.09867 A7 2.08484 -0.00012 0.00000 0.01363 0.01291 2.09775 A8 2.07351 0.00026 0.00000 0.00442 0.00435 2.07785 A9 1.71890 0.00007 0.00000 -0.01701 -0.01684 1.70206 A10 2.02703 -0.00011 0.00000 -0.00022 -0.00031 2.02673 A11 1.68021 0.00022 0.00000 -0.02337 -0.02325 1.65696 A12 1.72771 -0.00034 0.00000 0.00217 0.00218 1.72990 A13 1.96690 0.00024 0.00000 0.00362 0.00269 1.96959 A14 1.87632 0.00008 0.00000 0.00447 0.00473 1.88105 A15 1.92983 0.00002 0.00000 -0.00322 -0.00291 1.92692 A16 1.90679 -0.00032 0.00000 -0.00282 -0.00252 1.90427 A17 1.93517 -0.00010 0.00000 0.00051 0.00076 1.93592 A18 1.84360 0.00008 0.00000 -0.00288 -0.00302 1.84058 A19 1.96400 0.00020 0.00000 0.00475 0.00384 1.96784 A20 1.90655 -0.00019 0.00000 -0.00075 -0.00041 1.90614 A21 1.93954 -0.00017 0.00000 -0.00270 -0.00249 1.93705 A22 1.89825 0.00000 0.00000 -0.00713 -0.00685 1.89139 A23 1.91789 0.00005 0.00000 0.00136 0.00165 1.91954 A24 1.83253 0.00011 0.00000 0.00424 0.00410 1.83663 A25 2.12603 -0.00030 0.00000 -0.01139 -0.01213 2.11390 A26 2.07506 0.00026 0.00000 0.00087 0.00072 2.07578 A27 1.66863 0.00009 0.00000 0.02245 0.02264 1.69127 A28 2.02532 -0.00004 0.00000 -0.00373 -0.00378 2.02154 A29 1.61189 0.00023 0.00000 0.01999 0.02000 1.63189 A30 1.74857 -0.00009 0.00000 -0.00373 -0.00367 1.74490 A31 1.93135 0.00020 0.00000 -0.00059 -0.00060 1.93074 A32 1.91000 -0.00093 0.00000 0.00202 0.00213 1.91214 A33 1.92011 -0.00108 0.00000 -0.00871 -0.00866 1.91145 A34 1.91854 -0.00053 0.00000 -0.00076 -0.00078 1.91776 A35 1.91948 -0.00038 0.00000 -0.00107 -0.00106 1.91843 A36 1.86316 0.00279 0.00000 0.00943 0.00925 1.87240 A37 1.89018 -0.00042 0.00000 -0.01979 -0.02009 1.87009 A38 1.58480 -0.00006 0.00000 -0.03007 -0.02983 1.55496 A39 1.75482 0.00041 0.00000 0.01656 0.01674 1.77156 A40 2.20929 0.00011 0.00000 0.01149 0.01081 2.22009 A41 1.89429 0.00073 0.00000 0.00850 0.00846 1.90275 A42 2.03157 -0.00084 0.00000 0.00112 0.00105 2.03262 A43 1.84638 -0.00019 0.00000 0.02013 0.01981 1.86619 A44 1.51392 0.00007 0.00000 0.02519 0.02566 1.53957 A45 1.77955 0.00071 0.00000 0.01380 0.01400 1.79355 A46 2.23902 -0.00014 0.00000 -0.01645 -0.01718 2.22184 A47 1.90100 0.00050 0.00000 -0.00065 -0.00128 1.89972 A48 2.04658 -0.00065 0.00000 -0.01148 -0.01226 2.03431 A49 1.84728 -0.00208 0.00000 -0.00035 -0.00058 1.84670 A50 1.85102 -0.00198 0.00000 -0.00539 -0.00561 1.84542 D1 0.00845 0.00015 0.00000 0.00855 0.00858 0.01703 D2 -2.87934 -0.00011 0.00000 0.00018 0.00014 -2.87920 D3 2.89948 0.00031 0.00000 0.00645 0.00655 2.90603 D4 0.01168 0.00005 0.00000 -0.00192 -0.00189 0.00979 D5 -0.54267 -0.00009 0.00000 -0.02958 -0.02932 -0.57199 D6 2.96863 0.00019 0.00000 0.01579 0.01595 2.98458 D7 1.13781 0.00018 0.00000 0.00652 0.00643 1.14424 D8 2.84970 -0.00024 0.00000 -0.02703 -0.02683 2.82287 D9 0.07781 0.00005 0.00000 0.01834 0.01844 0.09625 D10 -1.75301 0.00004 0.00000 0.00908 0.00892 -1.74409 D11 0.61303 -0.00018 0.00000 -0.02627 -0.02650 0.58653 D12 -3.00666 -0.00016 0.00000 0.01442 0.01438 -2.99228 D13 -1.17041 -0.00045 0.00000 0.00795 0.00796 -1.16245 D14 -2.78371 0.00004 0.00000 -0.01779 -0.01794 -2.80165 D15 -0.12021 0.00007 0.00000 0.02291 0.02294 -0.09727 D16 1.71604 -0.00022 0.00000 0.01644 0.01652 1.73256 D17 -0.67516 0.00013 0.00000 0.06843 0.06845 -0.60671 D18 1.42692 -0.00007 0.00000 0.07014 0.07016 1.49708 D19 -2.85189 0.00008 0.00000 0.06753 0.06769 -2.78420 D20 2.93220 0.00001 0.00000 0.02768 0.02762 2.95982 D21 -1.24891 -0.00019 0.00000 0.02939 0.02933 -1.21959 D22 0.75547 -0.00005 0.00000 0.02679 0.02686 0.78232 D23 1.13031 0.00031 0.00000 0.03765 0.03744 1.16775 D24 -3.05080 0.00011 0.00000 0.03936 0.03915 -3.01166 D25 -1.04642 0.00026 0.00000 0.03675 0.03668 -1.00975 D26 0.94108 0.00010 0.00000 0.02722 0.02690 0.96798 D27 -3.08663 0.00007 0.00000 0.02088 0.02114 -3.06549 D28 -1.04354 -0.00075 0.00000 0.01736 0.01735 -1.02619 D29 -1.17250 0.00016 0.00000 0.02245 0.02218 -1.15032 D30 1.08297 0.00013 0.00000 0.01611 0.01642 1.09939 D31 3.12606 -0.00069 0.00000 0.01259 0.01263 3.13869 D32 3.05499 0.00029 0.00000 0.02776 0.02745 3.08244 D33 -0.97273 0.00027 0.00000 0.02142 0.02169 -0.95104 D34 1.07036 -0.00056 0.00000 0.01790 0.01790 1.08827 D35 0.16035 -0.00014 0.00000 -0.08379 -0.08383 0.07652 D36 2.27046 -0.00014 0.00000 -0.09022 -0.09027 2.18019 D37 -1.99893 -0.00022 0.00000 -0.08706 -0.08696 -2.08588 D38 -1.92414 -0.00017 0.00000 -0.08981 -0.08979 -2.01393 D39 0.18597 -0.00018 0.00000 -0.09624 -0.09623 0.08974 D40 2.19977 -0.00026 0.00000 -0.09307 -0.09291 2.10685 D41 2.33416 -0.00001 0.00000 -0.08492 -0.08506 2.24910 D42 -1.83892 -0.00002 0.00000 -0.09136 -0.09150 -1.93042 D43 0.17488 -0.00010 0.00000 -0.08819 -0.08818 0.08670 D44 0.42113 0.00016 0.00000 0.07029 0.07026 0.49139 D45 -3.08030 -0.00005 0.00000 0.02711 0.02729 -3.05301 D46 -1.29068 -0.00004 0.00000 0.03254 0.03275 -1.25793 D47 -1.69373 0.00028 0.00000 0.07308 0.07303 -1.62070 D48 1.08803 0.00006 0.00000 0.02990 0.03005 1.11808 D49 2.87764 0.00007 0.00000 0.03534 0.03552 2.91316 D50 2.59238 0.00012 0.00000 0.07123 0.07104 2.66342 D51 -0.90904 -0.00009 0.00000 0.02805 0.02807 -0.88098 D52 0.88057 -0.00008 0.00000 0.03349 0.03354 0.91411 D53 -1.05461 -0.00006 0.00000 0.02828 0.02843 -1.02619 D54 2.97772 0.00010 0.00000 0.03443 0.03429 3.01202 D55 0.93243 0.00071 0.00000 0.04030 0.04026 0.97269 D56 1.07970 -0.00032 0.00000 0.02208 0.02227 1.10197 D57 -1.17115 -0.00017 0.00000 0.02824 0.02814 -1.14301 D58 3.06674 0.00045 0.00000 0.03411 0.03411 3.10085 D59 3.12156 -0.00033 0.00000 0.02219 0.02236 -3.13927 D60 0.87071 -0.00018 0.00000 0.02835 0.02823 0.89894 D61 -1.17458 0.00044 0.00000 0.03421 0.03420 -1.14039 D62 2.42580 -0.00001 0.00000 -0.03872 -0.03873 2.38707 D63 -1.73290 -0.00070 0.00000 -0.03864 -0.03861 -1.77151 D64 0.34840 0.00018 0.00000 -0.03482 -0.03487 0.31353 D65 -2.38584 -0.00039 0.00000 0.00572 0.00582 -2.38001 D66 1.76568 0.00032 0.00000 0.01289 0.01290 1.77858 D67 -0.31501 -0.00046 0.00000 0.00887 0.00899 -0.30602 D68 0.06666 -0.00003 0.00000 -0.03270 -0.03260 0.03406 D69 1.78595 -0.00015 0.00000 0.01124 0.01089 1.79684 D70 -1.83471 -0.00096 0.00000 -0.05735 -0.05732 -1.89203 D71 -1.77111 0.00034 0.00000 0.01894 0.01929 -1.75182 D72 -0.05182 0.00023 0.00000 0.06287 0.06278 0.01096 D73 2.61071 -0.00059 0.00000 -0.00572 -0.00543 2.60528 D74 1.95702 0.00059 0.00000 -0.01891 -0.01892 1.93810 D75 -2.60687 0.00047 0.00000 0.02503 0.02457 -2.58230 D76 0.05565 -0.00034 0.00000 -0.04356 -0.04364 0.01202 D77 2.14451 0.00015 0.00000 0.00804 0.00788 2.15238 D78 0.16301 0.00018 0.00000 0.01967 0.01967 0.18268 D79 -2.45937 0.00010 0.00000 -0.01743 -0.01729 -2.47666 D80 -2.19669 0.00020 0.00000 0.02044 0.02051 -2.17618 D81 -0.25050 0.00050 0.00000 0.04893 0.04869 -0.20181 D82 2.47191 -0.00011 0.00000 -0.01306 -0.01321 2.45869 Item Value Threshold Converged? Maximum Force 0.004176 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.143629 0.001800 NO RMS Displacement 0.030721 0.001200 NO Predicted change in Energy=-3.435831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836046 0.708350 1.526038 2 6 0 0.807859 -0.702682 1.521738 3 6 0 1.128984 -1.364788 0.351066 4 6 0 2.164575 -0.787006 -0.591445 5 6 0 2.142432 0.769294 -0.633438 6 6 0 1.163245 1.368117 0.355264 7 1 0 0.382726 1.254467 2.349390 8 1 0 0.324973 -1.235194 2.337215 9 1 0 0.975762 -2.441211 0.293324 10 1 0 3.153491 -1.123601 -0.250403 11 1 0 3.145952 1.151541 -0.401553 12 1 0 1.043827 2.449621 0.308904 13 1 0 2.043246 -1.208114 -1.598127 14 1 0 1.922240 1.132474 -1.646749 15 6 0 -2.539573 -0.017541 0.170133 16 6 0 -0.674162 -0.673818 -0.889151 17 6 0 -0.683756 0.709753 -0.859428 18 1 0 -2.842025 -0.047467 1.220494 19 1 0 -0.338899 -1.308146 -1.698314 20 1 0 -0.366749 1.384298 -1.642952 21 1 0 -3.425381 -0.001775 -0.489495 22 8 0 -1.743551 1.135202 -0.062689 23 8 0 -1.736417 -1.151701 -0.125056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411320 0.000000 3 C 2.400890 1.382743 0.000000 4 C 2.912870 2.512634 1.514796 0.000000 5 C 2.524618 2.931310 2.559420 1.557023 0.000000 6 C 1.383135 2.403157 2.733123 2.558021 1.514902 7 H 1.087037 2.167066 3.377972 3.998888 3.497030 8 H 2.167156 1.087083 2.146628 3.487413 4.018196 9 H 3.385091 2.135340 1.088806 2.220920 3.539400 10 H 3.447077 2.969789 2.125691 1.098890 2.179910 11 H 3.041002 3.550192 3.311572 2.181083 1.098606 12 H 2.134623 3.385803 3.815593 3.541533 2.217755 13 H 3.858831 3.393405 2.158651 1.097935 2.202409 14 H 3.380278 3.827395 3.294972 2.203814 1.098720 15 C 3.709474 3.674446 3.912304 4.827120 4.815185 16 C 3.166111 2.830125 2.294976 2.856548 3.175085 17 C 2.828471 3.144811 3.009160 3.228791 2.835834 18 H 3.767336 3.720445 4.273190 5.375508 5.380425 19 H 3.980351 3.471365 2.521477 2.786419 3.406864 20 H 3.456316 3.968684 3.710903 3.496831 2.773687 21 H 4.767223 4.738845 4.827690 5.645759 5.622794 22 O 3.059506 3.521068 3.830484 4.387245 3.944681 23 O 3.578193 3.063803 2.912494 3.945663 4.358227 6 7 8 9 10 6 C 0.000000 7 H 2.144450 0.000000 8 H 3.377581 2.490360 0.000000 9 H 3.814442 4.270496 2.460791 0.000000 10 H 3.246008 4.482328 3.835196 2.602737 0.000000 11 H 2.133261 3.900474 4.599486 4.254462 2.280170 12 H 1.089065 2.455409 4.267160 4.891331 4.187054 13 H 3.350687 4.940093 4.294194 2.497526 1.748183 14 H 2.153986 4.284170 4.901946 4.175037 2.925002 15 C 3.957926 3.860958 3.792697 4.271643 5.814739 16 C 3.015648 3.914517 3.423865 2.691501 3.906562 17 C 2.306584 3.424998 3.875419 3.743182 4.296110 18 H 4.335284 3.656290 3.561971 4.600560 6.266404 19 H 3.692695 4.844753 4.090420 2.641740 3.785141 20 H 2.516746 4.064156 4.814763 4.492886 4.541017 21 H 4.862686 4.913155 4.855592 5.092516 6.678115 22 O 2.945912 3.217671 3.956906 4.506900 5.396151 23 O 3.871463 4.050098 3.212332 3.032127 4.891594 11 12 13 14 15 11 H 0.000000 12 H 2.570737 0.000000 13 H 2.866308 4.244364 0.000000 14 H 1.745952 2.516160 2.344218 0.000000 15 C 5.832561 4.352804 5.054348 4.952915 0.000000 16 C 4.261802 3.760678 2.858745 3.252375 2.243333 17 C 3.882201 2.716005 3.414737 2.754955 2.243437 18 H 6.318585 4.708109 5.758263 5.684326 1.093449 19 H 4.458232 4.479025 2.386348 3.327467 3.162233 20 H 3.732870 2.633321 3.539871 2.302803 3.158099 21 H 6.672353 5.159516 5.708783 5.587737 1.104542 22 O 4.901259 3.104071 4.710471 3.993404 1.420096 23 O 5.405451 4.570295 4.056965 4.573704 1.420745 16 17 18 19 20 16 C 0.000000 17 C 1.383924 0.000000 18 H 3.089102 3.091534 0.000000 19 H 1.081442 2.212368 4.046528 0.000000 20 H 2.213269 1.081394 4.046759 2.693157 0.000000 21 H 2.860171 2.856507 1.807333 3.562895 3.550618 22 O 2.258138 1.392468 2.062016 3.258568 2.110655 23 O 1.393054 2.261064 2.062088 2.110135 3.257497 21 22 23 21 H 0.000000 22 O 2.074472 0.000000 23 O 2.075511 2.287765 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.827054 0.732412 1.454799 2 6 0 0.793614 -0.678343 1.476619 3 6 0 1.080305 -1.362576 0.309738 4 6 0 2.091933 -0.806007 -0.670798 5 6 0 2.074331 0.749373 -0.740128 6 6 0 1.124637 1.369803 0.263900 7 1 0 0.398331 1.295017 2.280222 8 1 0 0.331186 -1.194204 2.314354 9 1 0 0.921641 -2.439215 0.275530 10 1 0 3.088539 -1.140544 -0.350765 11 1 0 3.085184 1.131547 -0.542507 12 1 0 1.007946 2.450792 0.201379 13 1 0 1.941685 -1.244523 -1.666082 14 1 0 1.827937 1.095304 -1.753443 15 6 0 -2.586881 -0.003615 0.204393 16 6 0 -0.753430 -0.686416 -0.893233 17 6 0 -0.757163 0.697493 -0.888123 18 1 0 -2.860709 -0.013525 1.262954 19 1 0 -0.442655 -1.336476 -1.699680 20 1 0 -0.459164 1.356619 -1.691966 21 1 0 -3.490269 0.004029 -0.431094 22 8 0 -1.793298 1.141484 -0.070649 23 8 0 -1.796208 -1.146179 -0.092089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546222 1.0000933 0.9282301 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3140983556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.014106 -0.002659 -0.005511 Ang= -1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490537374 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0093 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 0.000131158 0.000185150 -0.000333723 2 6 -0.000020036 -0.000057364 0.000139584 3 6 0.000012496 0.000068076 -0.000118696 4 6 0.000143428 -0.000095427 0.000114146 5 6 -0.000164083 0.000100366 0.000026372 6 6 0.000071398 -0.000170781 0.000224974 7 1 0.000034211 0.000027247 0.000024561 8 1 0.000044983 -0.000005918 0.000002369 9 1 0.000088930 -0.000012868 0.000018630 10 1 0.000000827 -0.000083808 -0.000163566 11 1 -0.000006660 -0.000016592 0.000137624 12 1 -0.000161615 -0.000044976 -0.000082789 13 1 -0.000150897 0.000006942 0.000019091 14 1 0.000156821 0.000075528 0.000008982 15 6 -0.000029645 -0.000351014 0.000166780 16 6 0.000643000 0.000368241 0.000116941 17 6 -0.000358591 -0.000415114 -0.000185154 18 1 -0.000062949 0.000099633 0.000015938 19 1 -0.000102791 0.000019990 -0.000060198 20 1 0.000099889 0.000031786 0.000082603 21 1 -0.000010214 -0.000096068 -0.000004664 22 8 0.000199431 0.000163515 -0.000098715 23 8 -0.000559093 0.000203456 -0.000051088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643000 RMS 0.000172926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397291 RMS 0.000073031 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00030 0.00308 0.00430 0.00498 Eigenvalues --- 0.01344 0.01460 0.01499 0.01620 0.02297 Eigenvalues --- 0.02373 0.02528 0.02879 0.03202 0.03502 Eigenvalues --- 0.03609 0.04079 0.04362 0.04643 0.05183 Eigenvalues --- 0.05189 0.05477 0.07126 0.07199 0.07503 Eigenvalues --- 0.07517 0.07949 0.08524 0.09136 0.09444 Eigenvalues --- 0.09632 0.10239 0.10658 0.10961 0.11806 Eigenvalues --- 0.11867 0.12626 0.14560 0.18582 0.18975 Eigenvalues --- 0.23095 0.25510 0.25774 0.25876 0.28655 Eigenvalues --- 0.29124 0.29884 0.30414 0.31509 0.31910 Eigenvalues --- 0.31987 0.32773 0.33998 0.35270 0.35273 Eigenvalues --- 0.35972 0.36065 0.37920 0.38792 0.39284 Eigenvalues --- 0.41528 0.41575 0.43844 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56660 -0.56240 -0.17245 0.17104 0.15675 D82 R21 D5 D11 D69 1 -0.15507 0.12214 -0.11714 0.11633 0.11436 RFO step: Lambda0=2.304434484D-07 Lambda=-1.90536645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05031857 RMS(Int)= 0.00159078 Iteration 2 RMS(Cart)= 0.00198352 RMS(Int)= 0.00041582 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00041582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66701 0.00006 0.00000 0.00061 0.00048 2.66749 R2 2.61375 -0.00031 0.00000 -0.00426 -0.00435 2.60940 R3 2.05420 0.00002 0.00000 0.00046 0.00046 2.05466 R4 2.61301 0.00005 0.00000 0.00292 0.00288 2.61588 R5 2.05429 -0.00001 0.00000 -0.00031 -0.00031 2.05398 R6 2.86255 -0.00007 0.00000 0.00045 0.00057 2.86312 R7 2.05754 0.00000 0.00000 0.00059 0.00059 2.05813 R8 4.33688 0.00010 0.00000 -0.02376 -0.02379 4.31309 R9 2.94235 0.00007 0.00000 0.00236 0.00262 2.94497 R10 2.07660 -0.00002 0.00000 -0.00107 -0.00107 2.07553 R11 2.07480 0.00000 0.00000 0.00127 0.00127 2.07607 R12 2.86275 -0.00011 0.00000 -0.00251 -0.00243 2.86032 R13 2.07606 0.00002 0.00000 0.00083 0.00083 2.07689 R14 2.07628 -0.00002 0.00000 -0.00138 -0.00138 2.07490 R15 2.05803 -0.00002 0.00000 -0.00074 -0.00074 2.05729 R16 4.35881 0.00008 0.00000 0.02434 0.02429 4.38310 R17 2.06632 0.00003 0.00000 0.00073 0.00073 2.06705 R18 2.08728 0.00001 0.00000 -0.00004 -0.00004 2.08724 R19 2.68359 0.00020 0.00000 0.00543 0.00557 2.68916 R20 2.68482 -0.00023 0.00000 -0.00486 -0.00470 2.68012 R21 2.61524 -0.00029 0.00000 -0.00267 -0.00298 2.61225 R22 2.04363 0.00000 0.00000 0.00077 0.00077 2.04439 R23 2.63249 0.00040 0.00000 0.00612 0.00608 2.63857 R24 2.04354 -0.00001 0.00000 -0.00091 -0.00091 2.04262 R25 2.63138 0.00000 0.00000 -0.00362 -0.00370 2.62768 A1 2.07038 0.00006 0.00000 0.00030 -0.00026 2.07011 A2 2.09009 -0.00002 0.00000 -0.00030 -0.00005 2.09004 A3 2.09456 -0.00004 0.00000 0.00287 0.00310 2.09766 A4 2.06767 -0.00008 0.00000 -0.00035 -0.00086 2.06681 A5 2.09017 0.00004 0.00000 0.00074 0.00097 2.09115 A6 2.09867 0.00003 0.00000 -0.00274 -0.00251 2.09616 A7 2.09775 0.00001 0.00000 0.01156 0.01099 2.10874 A8 2.07785 0.00001 0.00000 -0.00334 -0.00342 2.07444 A9 1.70206 0.00001 0.00000 0.00390 0.00429 1.70635 A10 2.02673 -0.00004 0.00000 -0.00768 -0.00698 2.01974 A11 1.65696 -0.00001 0.00000 -0.01613 -0.01673 1.64024 A12 1.72990 0.00003 0.00000 0.01105 0.01118 1.74108 A13 1.96959 -0.00007 0.00000 -0.00043 -0.00267 1.96692 A14 1.88105 0.00002 0.00000 0.00843 0.00909 1.89014 A15 1.92692 -0.00001 0.00000 -0.00856 -0.00785 1.91908 A16 1.90427 0.00006 0.00000 0.00327 0.00397 1.90824 A17 1.93592 0.00003 0.00000 0.00060 0.00118 1.93710 A18 1.84058 -0.00002 0.00000 -0.00304 -0.00336 1.83721 A19 1.96784 0.00003 0.00000 0.00422 0.00194 1.96978 A20 1.90614 0.00002 0.00000 -0.00204 -0.00133 1.90481 A21 1.93705 0.00000 0.00000 -0.00027 0.00034 1.93738 A22 1.89139 -0.00003 0.00000 -0.01015 -0.00949 1.88191 A23 1.91954 -0.00001 0.00000 0.00584 0.00658 1.92612 A24 1.83663 -0.00001 0.00000 0.00186 0.00153 1.83816 A25 2.11390 0.00001 0.00000 -0.01087 -0.01153 2.10237 A26 2.07578 0.00000 0.00000 0.00406 0.00404 2.07982 A27 1.69127 0.00006 0.00000 0.00446 0.00481 1.69609 A28 2.02154 -0.00001 0.00000 0.00528 0.00600 2.02755 A29 1.63189 0.00000 0.00000 0.01516 0.01464 1.64653 A30 1.74490 -0.00005 0.00000 -0.01654 -0.01638 1.72852 A31 1.93074 -0.00003 0.00000 -0.00194 -0.00195 1.92880 A32 1.91214 0.00001 0.00000 -0.00295 -0.00300 1.90914 A33 1.91145 0.00016 0.00000 0.00637 0.00632 1.91776 A34 1.91776 0.00007 0.00000 0.00015 0.00020 1.91796 A35 1.91843 -0.00007 0.00000 -0.00168 -0.00161 1.91682 A36 1.87240 -0.00014 0.00000 0.00015 0.00011 1.87252 A37 1.87009 0.00005 0.00000 0.00913 0.00836 1.87844 A38 1.55496 -0.00003 0.00000 -0.00160 -0.00119 1.55377 A39 1.77156 0.00013 0.00000 0.02757 0.02795 1.79952 A40 2.22009 0.00000 0.00000 -0.00651 -0.00693 2.21316 A41 1.90275 -0.00008 0.00000 -0.00622 -0.00618 1.89657 A42 2.03262 0.00001 0.00000 -0.00467 -0.00487 2.02776 A43 1.86619 -0.00002 0.00000 -0.00728 -0.00800 1.85819 A44 1.53957 -0.00005 0.00000 -0.00378 -0.00342 1.53615 A45 1.79355 0.00002 0.00000 -0.01594 -0.01552 1.77803 A46 2.22184 0.00003 0.00000 0.00626 0.00584 2.22768 A47 1.89972 0.00005 0.00000 0.00725 0.00745 1.90717 A48 2.03431 -0.00005 0.00000 0.00008 -0.00007 2.03425 A49 1.84670 0.00009 0.00000 0.00013 -0.00018 1.84652 A50 1.84542 0.00011 0.00000 0.00636 0.00616 1.85157 D1 0.01703 -0.00002 0.00000 -0.04050 -0.04048 -0.02344 D2 -2.87920 0.00000 0.00000 -0.02947 -0.02948 -2.90869 D3 2.90603 -0.00002 0.00000 -0.02748 -0.02744 2.87859 D4 0.00979 0.00001 0.00000 -0.01645 -0.01645 -0.00666 D5 -0.57199 -0.00004 0.00000 -0.00589 -0.00548 -0.57747 D6 2.98458 -0.00004 0.00000 -0.00301 -0.00290 2.98169 D7 1.14424 -0.00001 0.00000 0.01261 0.01234 1.15657 D8 2.82287 -0.00004 0.00000 -0.01847 -0.01811 2.80476 D9 0.09625 -0.00004 0.00000 -0.01558 -0.01552 0.08073 D10 -1.74409 -0.00001 0.00000 0.00003 -0.00029 -1.74438 D11 0.58653 0.00006 0.00000 0.00352 0.00312 0.58965 D12 -2.99228 0.00002 0.00000 0.00296 0.00285 -2.98943 D13 -1.16245 0.00006 0.00000 0.01741 0.01766 -1.14479 D14 -2.80165 0.00004 0.00000 -0.00706 -0.00740 -2.80905 D15 -0.09727 -0.00001 0.00000 -0.00762 -0.00767 -0.10494 D16 1.73256 0.00004 0.00000 0.00683 0.00714 1.73970 D17 -0.60671 -0.00001 0.00000 0.08366 0.08361 -0.52310 D18 1.49708 0.00004 0.00000 0.09320 0.09311 1.59019 D19 -2.78420 0.00001 0.00000 0.08979 0.09001 -2.69418 D20 2.95982 0.00002 0.00000 0.08333 0.08319 3.04301 D21 -1.21959 0.00007 0.00000 0.09288 0.09270 -1.12689 D22 0.78232 0.00005 0.00000 0.08947 0.08960 0.87192 D23 1.16775 0.00000 0.00000 0.08078 0.08053 1.24828 D24 -3.01166 0.00004 0.00000 0.09032 0.09004 -2.92162 D25 -1.00975 0.00002 0.00000 0.08692 0.08694 -0.92281 D26 0.96798 -0.00001 0.00000 0.04385 0.04422 1.01220 D27 -3.06549 -0.00001 0.00000 0.03835 0.03824 -3.02725 D28 -1.02619 0.00000 0.00000 0.03557 0.03552 -0.99067 D29 -1.15032 -0.00002 0.00000 0.03464 0.03566 -1.11467 D30 1.09939 -0.00002 0.00000 0.02914 0.02968 1.12907 D31 3.13869 -0.00001 0.00000 0.02635 0.02696 -3.11754 D32 3.08244 0.00001 0.00000 0.04418 0.04470 3.12714 D33 -0.95104 0.00001 0.00000 0.03868 0.03872 -0.91232 D34 1.08827 0.00003 0.00000 0.03590 0.03600 1.12426 D35 0.07652 -0.00003 0.00000 -0.12042 -0.12038 -0.04386 D36 2.18019 -0.00004 0.00000 -0.13192 -0.13203 2.04816 D37 -2.08588 -0.00004 0.00000 -0.13103 -0.13077 -2.21666 D38 -2.01393 -0.00006 0.00000 -0.13300 -0.13287 -2.14680 D39 0.08974 -0.00006 0.00000 -0.14450 -0.14451 -0.05478 D40 2.10685 -0.00006 0.00000 -0.14361 -0.14326 1.96359 D41 2.24910 -0.00008 0.00000 -0.13159 -0.13181 2.11729 D42 -1.93042 -0.00009 0.00000 -0.14309 -0.14346 -2.07388 D43 0.08670 -0.00009 0.00000 -0.14220 -0.14220 -0.05550 D44 0.49139 0.00007 0.00000 0.09147 0.09146 0.58285 D45 -3.05301 0.00007 0.00000 0.08855 0.08867 -2.96434 D46 -1.25793 0.00001 0.00000 0.07860 0.07882 -1.17911 D47 -1.62070 0.00005 0.00000 0.09833 0.09840 -1.52230 D48 1.11808 0.00006 0.00000 0.09541 0.09561 1.21369 D49 2.91316 -0.00001 0.00000 0.08546 0.08576 2.99893 D50 2.66342 0.00008 0.00000 0.09862 0.09837 2.76179 D51 -0.88098 0.00009 0.00000 0.09569 0.09557 -0.78540 D52 0.91411 0.00002 0.00000 0.08574 0.08573 0.99983 D53 -1.02619 0.00000 0.00000 0.04703 0.04668 -0.97950 D54 3.01202 0.00000 0.00000 0.04322 0.04329 3.05531 D55 0.97269 0.00006 0.00000 0.04531 0.04527 1.01797 D56 1.10197 0.00002 0.00000 0.03937 0.03842 1.14039 D57 -1.14301 0.00002 0.00000 0.03556 0.03503 -1.10798 D58 3.10085 0.00008 0.00000 0.03764 0.03701 3.13787 D59 -3.13927 0.00000 0.00000 0.04564 0.04519 -3.09408 D60 0.89894 0.00000 0.00000 0.04183 0.04179 0.94073 D61 -1.14039 0.00006 0.00000 0.04392 0.04378 -1.09661 D62 2.38707 0.00007 0.00000 -0.01534 -0.01531 2.37176 D63 -1.77151 0.00009 0.00000 -0.01956 -0.01952 -1.79103 D64 0.31353 -0.00004 0.00000 -0.02141 -0.02127 0.29225 D65 -2.38001 0.00007 0.00000 0.01943 0.01941 -2.36061 D66 1.77858 0.00006 0.00000 0.01881 0.01878 1.79736 D67 -0.30602 0.00009 0.00000 0.01949 0.01937 -0.28665 D68 0.03406 -0.00003 0.00000 -0.05323 -0.05323 -0.01917 D69 1.79684 -0.00010 0.00000 -0.06151 -0.06188 1.73496 D70 -1.89203 -0.00006 0.00000 -0.03472 -0.03492 -1.92695 D71 -1.75182 -0.00002 0.00000 -0.05566 -0.05528 -1.80710 D72 0.01096 -0.00010 0.00000 -0.06394 -0.06393 -0.05297 D73 2.60528 -0.00006 0.00000 -0.03714 -0.03697 2.56831 D74 1.93810 0.00011 0.00000 -0.02005 -0.01988 1.91822 D75 -2.58230 0.00004 0.00000 -0.02833 -0.02853 -2.61083 D76 0.01202 0.00008 0.00000 -0.00153 -0.00157 0.01045 D77 2.15238 0.00002 0.00000 0.00998 0.00948 2.16186 D78 0.18268 -0.00007 0.00000 -0.01064 -0.01058 0.17210 D79 -2.47666 0.00005 0.00000 0.02124 0.02126 -2.45540 D80 -2.17618 -0.00003 0.00000 0.02696 0.02747 -2.14871 D81 -0.20181 -0.00002 0.00000 0.01413 0.01408 -0.18773 D82 2.45869 0.00003 0.00000 0.03956 0.03943 2.49813 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.238326 0.001800 NO RMS Displacement 0.050318 0.001200 NO Predicted change in Energy=-1.300434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818568 0.708420 1.524875 2 6 0 0.832199 -0.703085 1.527823 3 6 0 1.145335 -1.361350 0.351037 4 6 0 2.141570 -0.772120 -0.626633 5 6 0 2.164337 0.785829 -0.596330 6 6 0 1.145062 1.370348 0.357846 7 1 0 0.346188 1.245130 2.344008 8 1 0 0.376165 -1.246196 2.351508 9 1 0 1.019260 -2.442111 0.303742 10 1 0 3.139623 -1.155338 -0.374944 11 1 0 3.159108 1.125464 -0.275436 12 1 0 0.993604 2.446789 0.298292 13 1 0 1.936466 -1.143010 -1.640196 14 1 0 2.026945 1.201098 -1.603435 15 6 0 -2.542874 0.002276 0.168359 16 6 0 -0.673541 -0.706308 -0.862183 17 6 0 -0.682327 0.675722 -0.890322 18 1 0 -2.836536 0.026330 1.221763 19 1 0 -0.358595 -1.368768 -1.657387 20 1 0 -0.337503 1.321943 -1.685220 21 1 0 -3.435482 -0.010309 -0.482071 22 8 0 -1.745451 1.143589 -0.125874 23 8 0 -1.747277 -1.144269 -0.084455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411573 0.000000 3 C 2.401795 1.384266 0.000000 4 C 2.927682 2.522083 1.515096 0.000000 5 C 2.513284 2.916073 2.558563 1.558410 0.000000 6 C 1.380835 2.401219 2.731706 2.559766 1.513617 7 H 1.087281 2.167465 3.377026 4.014649 3.487437 8 H 2.167848 1.086919 2.146338 3.494385 4.002054 9 H 3.384862 2.134849 1.089118 2.216765 3.541317 10 H 3.531317 3.024775 2.132293 1.098323 2.183649 11 H 2.982143 3.465522 3.260674 2.181640 1.099043 12 H 2.134730 3.385188 3.811525 3.540436 2.220304 13 H 3.833427 3.383679 2.153734 1.098607 2.204994 14 H 3.389577 3.854622 3.341158 2.204738 1.097991 15 C 3.692976 3.706318 3.936462 4.814117 4.832861 16 C 3.150539 2.824782 2.282388 2.825715 3.217251 17 C 2.843754 3.168963 3.005159 3.184364 2.863922 18 H 3.730537 3.753043 4.305707 5.369881 5.375037 19 H 3.978343 3.465066 2.509109 2.769344 3.483290 20 H 3.466644 3.973988 3.680381 3.413431 2.780702 21 H 4.758292 4.767883 4.848016 5.630698 5.657284 22 O 3.080347 3.576198 3.854711 4.362297 3.954208 23 O 3.550487 3.073724 2.933254 3.944056 4.391812 6 7 8 9 10 6 C 0.000000 7 H 2.144463 0.000000 8 H 3.378193 2.491517 0.000000 9 H 3.814918 4.267489 2.457058 0.000000 10 H 3.300658 4.578015 3.883104 2.571447 0.000000 11 H 2.125417 3.845560 4.502264 4.200238 2.283055 12 H 1.088674 2.459286 4.270253 4.888970 4.246640 13 H 3.306881 4.909794 4.287061 2.511538 1.746025 14 H 2.157079 4.290594 4.935169 4.233878 2.880977 15 C 3.938071 3.824241 3.853001 4.322286 5.824605 16 C 3.017995 3.889424 3.423620 2.690347 3.870304 17 C 2.319435 3.441361 3.914542 3.747275 4.269157 18 H 4.290205 3.588125 3.635532 4.669381 6.297641 19 H 3.718185 4.831184 4.077516 2.626133 3.731989 20 H 2.524769 4.087544 4.837337 4.468207 4.465887 21 H 4.857268 4.885067 4.907671 5.135746 6.674921 22 O 2.939468 3.238145 4.043482 4.548124 5.404724 23 O 3.858051 3.998657 3.233158 3.080392 4.895538 11 12 13 14 15 11 H 0.000000 12 H 2.600859 0.000000 13 H 2.916059 4.187287 0.000000 14 H 1.746738 2.497219 2.346141 0.000000 15 C 5.828475 4.301070 4.964579 5.045759 0.000000 16 C 4.288224 3.750746 2.758288 3.388256 2.249114 17 C 3.916246 2.712605 3.275389 2.850387 2.244097 18 H 6.276739 4.624002 5.686801 5.745891 1.093835 19 H 4.528269 4.495730 2.306202 3.506839 3.159776 20 H 3.775233 2.640349 3.353946 2.368946 3.168744 21 H 6.694871 5.124753 5.610890 5.706406 1.104520 22 O 4.906873 3.062788 4.591102 4.051847 1.423043 23 O 5.409324 4.533721 3.998786 4.696041 1.418259 16 17 18 19 20 16 C 0.000000 17 C 1.382345 0.000000 18 H 3.091623 3.085973 0.000000 19 H 1.081847 2.207517 4.046726 0.000000 20 H 2.214523 1.080910 4.046520 2.690937 0.000000 21 H 2.873537 2.866560 1.806414 3.562865 3.580493 22 O 2.261251 1.390508 2.062731 3.252819 2.108480 23 O 1.396273 2.257412 2.064702 2.110202 3.260692 21 22 23 21 H 0.000000 22 O 2.077152 0.000000 23 O 2.072197 2.288234 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.814979 0.704526 1.466733 2 6 0 0.824031 -0.707017 1.468033 3 6 0 1.099014 -1.365160 0.281684 4 6 0 2.066958 -0.778246 -0.725357 5 6 0 2.095784 0.779590 -0.694402 6 6 0 1.107971 1.366516 0.290880 7 1 0 0.369535 1.241984 2.300339 8 1 0 0.391498 -1.249432 2.304749 9 1 0 0.967988 -2.445456 0.237307 10 1 0 3.070941 -1.164974 -0.504511 11 1 0 3.100981 1.115654 -0.403654 12 1 0 0.958327 2.443504 0.236904 13 1 0 1.829863 -1.147476 -1.732527 14 1 0 1.929162 1.196286 -1.696494 15 6 0 -2.588524 0.010714 0.212593 16 6 0 -0.753787 -0.702986 -0.875013 17 6 0 -0.758861 0.679093 -0.901667 18 1 0 -2.849892 0.034706 1.274472 19 1 0 -0.465390 -1.365700 -1.680017 20 1 0 -0.436267 1.324953 -1.706133 21 1 0 -3.500559 0.001685 -0.410364 22 8 0 -1.796663 1.149695 -0.104791 23 8 0 -1.804784 -1.138184 -0.065331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527109 0.9975649 0.9265079 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9677421843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006309 -0.001052 -0.000663 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490506860 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 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 -0.000216991 -0.000464936 0.001106587 2 6 -0.000069738 0.000070508 -0.000622755 3 6 0.000299262 -0.000187346 0.000614681 4 6 -0.000488037 0.000434633 -0.000224364 5 6 0.000548828 -0.000334954 -0.000098395 6 6 -0.000358499 0.000478916 -0.000923705 7 1 -0.000048991 -0.000069008 -0.000056111 8 1 -0.000073162 -0.000009474 0.000021140 9 1 -0.000248581 0.000040360 -0.000099315 10 1 0.000100605 0.000163367 0.000250652 11 1 0.000012956 -0.000085287 -0.000131135 12 1 0.000335225 0.000116948 0.000203148 13 1 0.000181680 0.000073823 -0.000066624 14 1 -0.000193744 -0.000118474 -0.000081303 15 6 0.000084954 0.001160429 -0.000487087 16 6 -0.002362620 -0.000952792 -0.000340980 17 6 0.001444154 0.001094211 0.000719107 18 1 0.000198879 -0.000338142 -0.000036280 19 1 0.000328371 -0.000129256 0.000257832 20 1 -0.000291695 -0.000100549 -0.000247952 21 1 -0.000010415 0.000344694 0.000036570 22 8 -0.000982189 -0.000516038 0.000035769 23 8 0.001809749 -0.000671633 0.000170522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362620 RMS 0.000572176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226734 RMS 0.000216944 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00028 0.00088 0.00339 0.00487 Eigenvalues --- 0.01345 0.01459 0.01499 0.01619 0.02296 Eigenvalues --- 0.02377 0.02529 0.02877 0.03199 0.03513 Eigenvalues --- 0.03613 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07095 0.07199 0.07503 Eigenvalues --- 0.07508 0.07950 0.08524 0.09126 0.09460 Eigenvalues --- 0.09630 0.10227 0.10657 0.10966 0.11806 Eigenvalues --- 0.11868 0.12634 0.14565 0.18597 0.18978 Eigenvalues --- 0.23134 0.25513 0.25791 0.25887 0.28660 Eigenvalues --- 0.29195 0.29885 0.30415 0.31510 0.31908 Eigenvalues --- 0.31991 0.32766 0.33995 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37940 0.38792 0.39293 Eigenvalues --- 0.41526 0.41590 0.43846 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56684 -0.56157 -0.17326 0.17173 0.15396 D82 R21 D11 D5 D71 1 -0.15067 0.12237 0.11746 -0.11631 -0.11389 RFO step: Lambda0=7.333009501D-07 Lambda=-1.64004484D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01661653 RMS(Int)= 0.00023139 Iteration 2 RMS(Cart)= 0.00027428 RMS(Int)= 0.00008666 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66749 -0.00010 0.00000 -0.00006 -0.00012 2.66736 R2 2.60940 0.00095 0.00000 0.00422 0.00418 2.61358 R3 2.05466 -0.00005 0.00000 -0.00049 -0.00049 2.05418 R4 2.61588 -0.00029 0.00000 -0.00346 -0.00348 2.61240 R5 2.05398 0.00005 0.00000 0.00029 0.00029 2.05427 R6 2.86312 0.00020 0.00000 -0.00125 -0.00122 2.86190 R7 2.05813 -0.00001 0.00000 -0.00035 -0.00035 2.05778 R8 4.31309 -0.00014 0.00000 0.04032 0.04030 4.35339 R9 2.94497 -0.00034 0.00000 -0.00168 -0.00158 2.94339 R10 2.07553 0.00009 0.00000 0.00081 0.00081 2.07634 R11 2.07607 0.00000 0.00000 -0.00038 -0.00038 2.07569 R12 2.86032 0.00033 0.00000 0.00208 0.00212 2.86245 R13 2.07689 -0.00005 0.00000 -0.00066 -0.00066 2.07623 R14 2.07490 0.00005 0.00000 0.00047 0.00047 2.07538 R15 2.05729 0.00006 0.00000 0.00043 0.00043 2.05773 R16 4.38310 -0.00014 0.00000 -0.04165 -0.04165 4.34144 R17 2.06705 -0.00010 0.00000 -0.00117 -0.00117 2.06588 R18 2.08724 -0.00002 0.00000 0.00063 0.00063 2.08787 R19 2.68916 -0.00070 0.00000 -0.00702 -0.00704 2.68212 R20 2.68012 0.00079 0.00000 0.00527 0.00518 2.68530 R21 2.61225 0.00082 0.00000 0.00230 0.00233 2.61459 R22 2.04439 -0.00001 0.00000 -0.00083 -0.00083 2.04357 R23 2.63857 -0.00123 0.00000 -0.00754 -0.00755 2.63102 R24 2.04262 0.00003 0.00000 0.00112 0.00112 2.04374 R25 2.62768 0.00014 0.00000 0.00684 0.00690 2.63458 A1 2.07011 -0.00020 0.00000 -0.00196 -0.00199 2.06812 A2 2.09004 0.00007 0.00000 0.00043 0.00043 2.09047 A3 2.09766 0.00012 0.00000 -0.00020 -0.00020 2.09746 A4 2.06681 0.00024 0.00000 0.00284 0.00283 2.06963 A5 2.09115 -0.00011 0.00000 -0.00115 -0.00116 2.08999 A6 2.09616 -0.00011 0.00000 -0.00001 -0.00001 2.09615 A7 2.10874 -0.00004 0.00000 -0.00049 -0.00055 2.10819 A8 2.07444 -0.00002 0.00000 0.00266 0.00256 2.07700 A9 1.70635 -0.00001 0.00000 -0.01039 -0.01034 1.69601 A10 2.01974 0.00011 0.00000 0.00360 0.00365 2.02339 A11 1.64024 0.00003 0.00000 0.00134 0.00126 1.64149 A12 1.74108 -0.00014 0.00000 -0.00439 -0.00437 1.73672 A13 1.96692 0.00026 0.00000 0.00224 0.00214 1.96907 A14 1.89014 -0.00007 0.00000 -0.00324 -0.00321 1.88693 A15 1.91908 0.00004 0.00000 0.00314 0.00316 1.92223 A16 1.90824 -0.00020 0.00000 -0.00272 -0.00269 1.90555 A17 1.93710 -0.00013 0.00000 -0.00026 -0.00024 1.93686 A18 1.83721 0.00009 0.00000 0.00059 0.00058 1.83779 A19 1.96978 -0.00010 0.00000 -0.00051 -0.00060 1.96918 A20 1.90481 -0.00007 0.00000 0.00050 0.00052 1.90533 A21 1.93738 0.00000 0.00000 -0.00076 -0.00074 1.93664 A22 1.88191 0.00010 0.00000 0.00295 0.00297 1.88488 A23 1.92612 0.00005 0.00000 -0.00270 -0.00267 1.92345 A24 1.83816 0.00003 0.00000 0.00079 0.00078 1.83894 A25 2.10237 -0.00008 0.00000 0.00115 0.00109 2.10346 A26 2.07982 0.00002 0.00000 -0.00245 -0.00251 2.07731 A27 1.69609 -0.00013 0.00000 0.00438 0.00443 1.70051 A28 2.02755 0.00004 0.00000 -0.00326 -0.00321 2.02434 A29 1.64653 0.00006 0.00000 0.00130 0.00124 1.64777 A30 1.72852 0.00014 0.00000 0.00562 0.00563 1.73415 A31 1.92880 0.00007 0.00000 0.00218 0.00217 1.93097 A32 1.90914 0.00001 0.00000 0.00455 0.00465 1.91379 A33 1.91776 -0.00047 0.00000 -0.00734 -0.00725 1.91051 A34 1.91796 -0.00025 0.00000 -0.00004 0.00003 1.91799 A35 1.91682 0.00025 0.00000 0.00220 0.00229 1.91911 A36 1.87252 0.00039 0.00000 -0.00167 -0.00204 1.87048 A37 1.87844 -0.00016 0.00000 -0.01212 -0.01211 1.86634 A38 1.55377 0.00000 0.00000 -0.01315 -0.01301 1.54076 A39 1.79952 -0.00032 0.00000 -0.01460 -0.01456 1.78495 A40 2.21316 0.00002 0.00000 0.00977 0.00942 2.22258 A41 1.89657 0.00029 0.00000 0.00486 0.00457 1.90115 A42 2.02776 -0.00006 0.00000 0.00806 0.00777 2.03553 A43 1.85819 0.00005 0.00000 0.01224 0.01219 1.87038 A44 1.53615 0.00013 0.00000 0.01253 0.01261 1.54876 A45 1.77803 0.00010 0.00000 0.00403 0.00417 1.78220 A46 2.22768 -0.00006 0.00000 -0.00682 -0.00708 2.22060 A47 1.90717 -0.00019 0.00000 -0.00724 -0.00734 1.89982 A48 2.03425 0.00012 0.00000 -0.00068 -0.00086 2.03339 A49 1.84652 -0.00020 0.00000 -0.00279 -0.00309 1.84343 A50 1.85157 -0.00032 0.00000 -0.00893 -0.00936 1.84222 D1 -0.02344 0.00006 0.00000 0.01968 0.01969 -0.00375 D2 -2.90869 -0.00002 0.00000 0.01239 0.01240 -2.89629 D3 2.87859 0.00005 0.00000 0.01162 0.01162 2.89021 D4 -0.00666 -0.00003 0.00000 0.00432 0.00433 -0.00233 D5 -0.57747 0.00004 0.00000 -0.00663 -0.00660 -0.58407 D6 2.98169 0.00010 0.00000 0.00648 0.00648 2.98817 D7 1.15657 0.00001 0.00000 -0.00213 -0.00215 1.15443 D8 2.80476 0.00005 0.00000 0.00139 0.00142 2.80617 D9 0.08073 0.00011 0.00000 0.01450 0.01450 0.09523 D10 -1.74438 0.00002 0.00000 0.00588 0.00587 -1.73851 D11 0.58965 -0.00016 0.00000 -0.01084 -0.01087 0.57878 D12 -2.98943 -0.00001 0.00000 0.00493 0.00493 -2.98450 D13 -1.14479 -0.00019 0.00000 -0.00580 -0.00578 -1.15057 D14 -2.80905 -0.00008 0.00000 -0.00370 -0.00373 -2.81277 D15 -0.10494 0.00007 0.00000 0.01207 0.01208 -0.09287 D16 1.73970 -0.00011 0.00000 0.00134 0.00137 1.74107 D17 -0.52310 0.00008 0.00000 -0.01188 -0.01188 -0.53498 D18 1.59019 -0.00005 0.00000 -0.01611 -0.01611 1.57408 D19 -2.69418 0.00003 0.00000 -0.01553 -0.01553 -2.70971 D20 3.04301 -0.00004 0.00000 -0.02700 -0.02701 3.01600 D21 -1.12689 -0.00017 0.00000 -0.03122 -0.03124 -1.15813 D22 0.87192 -0.00009 0.00000 -0.03065 -0.03065 0.84127 D23 1.24828 0.00008 0.00000 -0.02340 -0.02340 1.22488 D24 -2.92162 -0.00005 0.00000 -0.02763 -0.02763 -2.94925 D25 -0.92281 0.00003 0.00000 -0.02705 -0.02704 -0.94985 D26 1.01220 0.00009 0.00000 -0.00565 -0.00560 1.00660 D27 -3.02725 0.00008 0.00000 -0.00312 -0.00311 -3.03036 D28 -0.99067 -0.00002 0.00000 0.00044 0.00049 -0.99019 D29 -1.11467 0.00013 0.00000 -0.00368 -0.00359 -1.11826 D30 1.12907 0.00011 0.00000 -0.00116 -0.00110 1.12797 D31 -3.11754 0.00002 0.00000 0.00241 0.00250 -3.11504 D32 3.12714 0.00003 0.00000 -0.00697 -0.00691 3.12023 D33 -0.91232 0.00002 0.00000 -0.00444 -0.00442 -0.91673 D34 1.12426 -0.00008 0.00000 -0.00088 -0.00082 1.12345 D35 -0.04386 -0.00002 0.00000 0.02291 0.02292 -0.02094 D36 2.04816 0.00000 0.00000 0.02665 0.02664 2.07480 D37 -2.21666 -0.00001 0.00000 0.02746 0.02747 -2.18918 D38 -2.14680 0.00004 0.00000 0.02744 0.02745 -2.11935 D39 -0.05478 0.00006 0.00000 0.03117 0.03117 -0.02361 D40 1.96359 0.00005 0.00000 0.03199 0.03200 1.99559 D41 2.11729 0.00012 0.00000 0.02849 0.02848 2.14577 D42 -2.07388 0.00014 0.00000 0.03222 0.03221 -2.04167 D43 -0.05550 0.00013 0.00000 0.03304 0.03304 -0.02247 D44 0.58285 -0.00010 0.00000 -0.01596 -0.01596 0.56689 D45 -2.96434 -0.00016 0.00000 -0.02855 -0.02854 -2.99289 D46 -1.17911 0.00004 0.00000 -0.02213 -0.02214 -1.20125 D47 -1.52230 -0.00002 0.00000 -0.01828 -0.01827 -1.54057 D48 1.21369 -0.00008 0.00000 -0.03086 -0.03085 1.18284 D49 2.99893 0.00012 0.00000 -0.02444 -0.02445 2.97448 D50 2.76179 -0.00013 0.00000 -0.01943 -0.01943 2.74236 D51 -0.78540 -0.00019 0.00000 -0.03202 -0.03202 -0.81742 D52 0.99983 0.00000 0.00000 -0.02560 -0.02562 0.97422 D53 -0.97950 0.00004 0.00000 -0.00719 -0.00721 -0.98671 D54 3.05531 0.00005 0.00000 -0.00673 -0.00679 3.04852 D55 1.01797 -0.00011 0.00000 -0.00903 -0.00904 1.00893 D56 1.14039 -0.00006 0.00000 -0.00503 -0.00510 1.13529 D57 -1.10798 -0.00005 0.00000 -0.00457 -0.00468 -1.11267 D58 3.13787 -0.00021 0.00000 -0.00687 -0.00694 3.13093 D59 -3.09408 0.00002 0.00000 -0.00715 -0.00717 -3.10125 D60 0.94073 0.00003 0.00000 -0.00669 -0.00675 0.93398 D61 -1.09661 -0.00013 0.00000 -0.00899 -0.00900 -1.10561 D62 2.37176 -0.00029 0.00000 0.03281 0.03276 2.40452 D63 -1.79103 -0.00035 0.00000 0.03840 0.03847 -1.75256 D64 0.29225 0.00004 0.00000 0.04004 0.04004 0.33229 D65 -2.36061 -0.00023 0.00000 -0.05171 -0.05165 -2.41226 D66 1.79736 -0.00018 0.00000 -0.05110 -0.05114 1.74622 D67 -0.28665 -0.00026 0.00000 -0.05130 -0.05126 -0.33791 D68 -0.01917 0.00004 0.00000 0.00782 0.00782 -0.01136 D69 1.73496 0.00022 0.00000 0.03183 0.03171 1.76667 D70 -1.92695 -0.00002 0.00000 0.00056 0.00051 -1.92644 D71 -1.80710 0.00016 0.00000 0.03080 0.03092 -1.77618 D72 -0.05297 0.00035 0.00000 0.05482 0.05481 0.00184 D73 2.56831 0.00011 0.00000 0.02355 0.02361 2.59192 D74 1.91822 -0.00028 0.00000 -0.01263 -0.01266 1.90557 D75 -2.61083 -0.00009 0.00000 0.01139 0.01123 -2.59959 D76 0.01045 -0.00033 0.00000 -0.01988 -0.01996 -0.00952 D77 2.16186 0.00004 0.00000 0.02451 0.02441 2.18627 D78 0.17210 0.00025 0.00000 0.04315 0.04309 0.21518 D79 -2.45540 -0.00015 0.00000 0.00413 0.00401 -2.45139 D80 -2.14871 0.00013 0.00000 -0.02565 -0.02562 -2.17433 D81 -0.18773 0.00017 0.00000 -0.01273 -0.01275 -0.20048 D82 2.49813 -0.00009 0.00000 -0.04189 -0.04200 2.45613 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.070739 0.001800 NO RMS Displacement 0.016658 0.001200 NO Predicted change in Energy=-8.570288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826194 0.704069 1.526737 2 6 0 0.834345 -0.707416 1.526947 3 6 0 1.153867 -1.367114 0.354855 4 6 0 2.150169 -0.776000 -0.620608 5 6 0 2.155570 0.781524 -0.609098 6 6 0 1.142895 1.365551 0.354149 7 1 0 0.358802 1.241312 2.348037 8 1 0 0.374951 -1.249339 2.349750 9 1 0 1.019773 -2.446517 0.303108 10 1 0 3.150416 -1.142447 -0.351393 11 1 0 3.151646 1.136613 -0.310980 12 1 0 1.000349 2.443765 0.300822 13 1 0 1.963020 -1.161051 -1.632145 14 1 0 1.993864 1.182443 -1.618677 15 6 0 -2.547039 0.006417 0.162394 16 6 0 -0.683323 -0.696675 -0.862658 17 6 0 -0.678162 0.686869 -0.871067 18 1 0 -2.873969 0.014766 1.205549 19 1 0 -0.359676 -1.358696 -1.654130 20 1 0 -0.350575 1.335136 -1.672370 21 1 0 -3.417231 0.000372 -0.518362 22 8 0 -1.740944 1.146051 -0.094330 23 8 0 -1.740099 -1.139558 -0.071764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411508 0.000000 3 C 2.402181 1.382423 0.000000 4 C 2.924826 2.519541 1.514451 0.000000 5 C 2.516948 2.919805 2.559152 1.557576 0.000000 6 C 1.383048 2.401635 2.732688 2.559491 1.514741 7 H 1.087023 2.167457 3.377690 4.011408 3.490619 8 H 2.167204 1.087073 2.144804 3.492632 4.006219 9 H 3.385400 2.134629 1.088931 2.218485 3.541526 10 H 3.512691 3.013569 2.129664 1.098751 2.181237 11 H 2.995334 3.485441 3.271560 2.181035 1.098695 12 H 2.135355 3.385392 3.814353 3.540905 2.219355 13 H 3.840519 3.385197 2.155310 1.098406 2.203928 14 H 3.389089 3.848506 3.331766 2.203649 1.098241 15 C 3.704977 3.715551 3.952257 4.825871 4.828097 16 C 3.154352 2.830838 2.303713 2.844918 3.210713 17 C 2.830698 3.159459 3.012983 3.194084 2.847389 18 H 3.777501 3.791627 4.342435 5.403900 5.401586 19 H 3.972304 3.459639 2.515334 2.776153 3.463971 20 H 3.466600 3.976390 3.697992 3.437560 2.778092 21 H 4.762802 4.770760 4.850512 5.622202 5.628014 22 O 3.068128 3.563143 3.859754 4.371729 3.947238 23 O 3.541190 3.061108 2.934080 3.945578 4.376702 6 7 8 9 10 6 C 0.000000 7 H 2.146119 0.000000 8 H 3.377842 2.490704 0.000000 9 H 3.814398 4.268337 2.457188 0.000000 10 H 3.289070 4.556571 3.874378 2.582365 0.000000 11 H 2.128353 3.857630 4.525736 4.214357 2.279419 12 H 1.088903 2.459383 4.269455 4.890322 4.231914 13 H 3.316879 4.917999 4.287802 2.507458 1.746592 14 H 2.156320 4.290887 4.927763 4.220362 2.889417 15 C 3.936957 3.840041 3.859983 4.331147 5.834797 16 C 3.011390 3.892349 3.427089 2.705826 3.893284 17 C 2.297393 3.427146 3.902770 3.752303 4.274865 18 H 4.322581 3.641498 3.669147 4.693990 6.329015 19 H 3.703029 4.826343 4.072185 2.630022 3.750285 20 H 2.517569 4.083587 4.835633 4.481213 4.487799 21 H 4.839395 4.900469 4.916146 5.133137 6.668427 22 O 2.926747 3.222292 4.023485 4.548193 5.406359 23 O 3.842997 3.991160 3.217020 3.076616 4.898504 11 12 13 14 15 11 H 0.000000 12 H 2.590565 0.000000 13 H 2.904750 4.202118 0.000000 14 H 1.747178 2.502496 2.343735 0.000000 15 C 5.828931 4.306250 4.992393 5.017475 0.000000 16 C 4.286290 3.748440 2.794796 3.357079 2.240202 17 C 3.896588 2.697667 3.312083 2.818552 2.241374 18 H 6.313988 4.661428 5.729880 5.747654 1.093218 19 H 4.512206 4.486671 2.331194 3.463783 3.154021 20 H 3.762758 2.635819 3.403717 2.350020 3.155361 21 H 6.669648 5.114318 5.615739 5.646941 1.104853 22 O 4.897394 3.058577 4.626764 4.034074 1.419317 23 O 5.400680 4.526486 4.018500 4.661234 1.421000 16 17 18 19 20 16 C 0.000000 17 C 1.383580 0.000000 18 H 3.095571 3.096067 0.000000 19 H 1.081410 2.213358 4.047942 0.000000 20 H 2.212377 1.081503 4.048866 2.693909 0.000000 21 H 2.842300 2.845730 1.807542 3.533508 3.538037 22 O 2.259321 1.394158 2.062337 3.258011 2.111656 23 O 1.392276 2.258856 2.061469 2.111272 3.258346 21 22 23 21 H 0.000000 22 O 2.074203 0.000000 23 O 2.076454 2.285720 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.813132 0.693127 1.471762 2 6 0 0.823675 -0.718295 1.460281 3 6 0 1.112101 -1.367895 0.274564 4 6 0 2.080317 -0.767016 -0.722965 5 6 0 2.083394 0.790372 -0.698954 6 6 0 1.096487 1.364661 0.296358 7 1 0 0.367494 1.222825 2.309883 8 1 0 0.387901 -1.267724 2.290919 9 1 0 0.978468 -2.447100 0.217738 10 1 0 3.088180 -1.133709 -0.484211 11 1 0 3.086657 1.144949 -0.425332 12 1 0 0.950707 2.442996 0.255714 13 1 0 1.866193 -1.144244 -1.732097 14 1 0 1.893426 1.199119 -1.700439 15 6 0 -2.595008 0.000056 0.194622 16 6 0 -0.758871 -0.691166 -0.886728 17 6 0 -0.756285 0.692408 -0.884035 18 1 0 -2.893266 -0.000645 1.246367 19 1 0 -0.455896 -1.346153 -1.692113 20 1 0 -0.451860 1.347751 -1.688709 21 1 0 -3.483503 -0.002158 -0.462091 22 8 0 -1.798176 1.143267 -0.074799 23 8 0 -1.792843 -1.142443 -0.070834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560212 0.9982925 0.9264949 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1565213076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004433 0.000322 -0.001994 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490569325 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0093 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 0.000053228 0.000015614 -0.000190452 2 6 -0.000039733 0.000115910 0.000223336 3 6 0.000007990 -0.000108713 -0.000092327 4 6 0.000053891 -0.000015063 -0.000049019 5 6 -0.000095133 0.000034167 -0.000013271 6 6 -0.000057552 -0.000084979 0.000166348 7 1 -0.000042419 -0.000010662 -0.000013546 8 1 -0.000028126 0.000016419 -0.000023529 9 1 0.000044554 -0.000016605 0.000031241 10 1 -0.000030099 0.000005345 -0.000004757 11 1 -0.000001175 0.000049272 -0.000015361 12 1 0.000042208 0.000003729 0.000033884 13 1 0.000009276 -0.000023841 -0.000004068 14 1 -0.000026502 -0.000034720 0.000004549 15 6 0.000062440 -0.000462230 0.000338415 16 6 0.000729985 -0.000024023 -0.000076828 17 6 -0.000211573 0.000022184 -0.000020251 18 1 0.000047750 0.000104008 0.000067175 19 1 0.000004897 0.000020346 -0.000024056 20 1 -0.000053166 -0.000014901 -0.000023828 21 1 0.000105140 -0.000127330 -0.000000752 22 8 0.000255712 0.000340665 -0.000103774 23 8 -0.000831594 0.000195409 -0.000209129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831594 RMS 0.000175581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408606 RMS 0.000070699 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00063 0.00205 0.00340 0.00515 Eigenvalues --- 0.01345 0.01461 0.01499 0.01619 0.02300 Eigenvalues --- 0.02382 0.02528 0.02876 0.03200 0.03524 Eigenvalues --- 0.03617 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07082 0.07199 0.07503 Eigenvalues --- 0.07505 0.07952 0.08524 0.09130 0.09444 Eigenvalues --- 0.09629 0.10268 0.10659 0.10964 0.11808 Eigenvalues --- 0.11868 0.12617 0.14565 0.18591 0.18975 Eigenvalues --- 0.23039 0.25512 0.25728 0.25891 0.28662 Eigenvalues --- 0.29035 0.29883 0.30415 0.31510 0.31908 Eigenvalues --- 0.31968 0.32778 0.34004 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37945 0.38792 0.39300 Eigenvalues --- 0.41531 0.41565 0.43846 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56671 -0.56178 -0.17368 0.17106 0.15513 D82 R21 D11 D5 D71 1 -0.15328 0.12223 0.11727 -0.11637 -0.11467 RFO step: Lambda0=3.341635394D-08 Lambda=-3.25389460D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143268 RMS(Int)= 0.00011092 Iteration 2 RMS(Cart)= 0.00014675 RMS(Int)= 0.00002994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66736 -0.00003 0.00000 -0.00020 -0.00020 2.66717 R2 2.61358 -0.00014 0.00000 -0.00052 -0.00052 2.61307 R3 2.05418 0.00000 0.00000 0.00009 0.00009 2.05427 R4 2.61240 0.00019 0.00000 0.00074 0.00074 2.61314 R5 2.05427 -0.00001 0.00000 0.00001 0.00001 2.05428 R6 2.86190 0.00003 0.00000 0.00044 0.00044 2.86234 R7 2.05778 0.00001 0.00000 0.00001 0.00001 2.05779 R8 4.35339 -0.00001 0.00000 -0.00684 -0.00684 4.34655 R9 2.94339 0.00006 0.00000 0.00000 0.00001 2.94340 R10 2.07634 -0.00003 0.00000 -0.00007 -0.00007 2.07627 R11 2.07569 0.00001 0.00000 -0.00012 -0.00012 2.07557 R12 2.86245 -0.00002 0.00000 -0.00021 -0.00020 2.86224 R13 2.07623 0.00001 0.00000 0.00007 0.00007 2.07631 R14 2.07538 -0.00001 0.00000 0.00012 0.00012 2.07550 R15 2.05773 0.00000 0.00000 0.00003 0.00003 2.05776 R16 4.34144 -0.00007 0.00000 0.00811 0.00811 4.34955 R17 2.06588 0.00005 0.00000 0.00056 0.00056 2.06644 R18 2.08787 -0.00008 0.00000 -0.00050 -0.00050 2.08737 R19 2.68212 0.00031 0.00000 0.00249 0.00250 2.68462 R20 2.68530 -0.00032 0.00000 -0.00135 -0.00136 2.68394 R21 2.61459 0.00002 0.00000 -0.00024 -0.00026 2.61433 R22 2.04357 0.00001 0.00000 0.00001 0.00001 2.04358 R23 2.63102 0.00041 0.00000 0.00125 0.00123 2.63225 R24 2.04374 -0.00001 0.00000 -0.00020 -0.00020 2.04355 R25 2.63458 -0.00006 0.00000 -0.00262 -0.00260 2.63197 A1 2.06812 0.00006 0.00000 0.00080 0.00080 2.06892 A2 2.09047 -0.00003 0.00000 -0.00025 -0.00025 2.09022 A3 2.09746 -0.00003 0.00000 -0.00069 -0.00069 2.09678 A4 2.06963 -0.00004 0.00000 -0.00069 -0.00070 2.06894 A5 2.08999 0.00001 0.00000 0.00027 0.00027 2.09026 A6 2.09615 0.00002 0.00000 0.00045 0.00045 2.09660 A7 2.10819 0.00000 0.00000 -0.00190 -0.00191 2.10627 A8 2.07700 0.00000 0.00000 -0.00012 -0.00012 2.07687 A9 1.69601 -0.00003 0.00000 0.00275 0.00276 1.69877 A10 2.02339 0.00001 0.00000 0.00018 0.00020 2.02359 A11 1.64149 -0.00003 0.00000 0.00218 0.00216 1.64366 A12 1.73672 0.00005 0.00000 -0.00055 -0.00054 1.73617 A13 1.96907 -0.00005 0.00000 0.00013 0.00009 1.96915 A14 1.88693 0.00002 0.00000 -0.00073 -0.00072 1.88621 A15 1.92223 0.00000 0.00000 0.00036 0.00038 1.92261 A16 1.90555 0.00001 0.00000 0.00001 0.00003 1.90557 A17 1.93686 0.00004 0.00000 -0.00023 -0.00022 1.93663 A18 1.83779 -0.00001 0.00000 0.00046 0.00046 1.83825 A19 1.96918 0.00004 0.00000 0.00008 0.00003 1.96922 A20 1.90533 0.00000 0.00000 0.00008 0.00009 1.90542 A21 1.93664 -0.00001 0.00000 0.00001 0.00003 1.93667 A22 1.88488 -0.00003 0.00000 0.00083 0.00085 1.88573 A23 1.92345 0.00000 0.00000 -0.00048 -0.00047 1.92298 A24 1.83894 0.00001 0.00000 -0.00053 -0.00054 1.83840 A25 2.10346 0.00002 0.00000 0.00223 0.00221 2.10567 A26 2.07731 -0.00001 0.00000 -0.00025 -0.00026 2.07705 A27 1.70051 0.00002 0.00000 -0.00226 -0.00225 1.69826 A28 2.02434 -0.00001 0.00000 -0.00044 -0.00043 2.02391 A29 1.64777 -0.00003 0.00000 -0.00327 -0.00329 1.64448 A30 1.73415 0.00000 0.00000 0.00196 0.00197 1.73612 A31 1.93097 0.00007 0.00000 -0.00088 -0.00089 1.93009 A32 1.91379 -0.00004 0.00000 -0.00194 -0.00191 1.91188 A33 1.91051 0.00010 0.00000 0.00175 0.00178 1.91229 A34 1.91799 0.00001 0.00000 0.00010 0.00014 1.91813 A35 1.91911 -0.00018 0.00000 -0.00103 -0.00100 1.91812 A36 1.87048 0.00004 0.00000 0.00210 0.00196 1.87244 A37 1.86634 0.00003 0.00000 0.00232 0.00230 1.86864 A38 1.54076 0.00004 0.00000 0.00487 0.00488 1.54564 A39 1.78495 0.00005 0.00000 0.00044 0.00048 1.78543 A40 2.22258 0.00000 0.00000 -0.00162 -0.00162 2.22095 A41 1.90115 -0.00011 0.00000 0.00018 0.00011 1.90126 A42 2.03553 0.00006 0.00000 -0.00287 -0.00284 2.03269 A43 1.87038 -0.00002 0.00000 -0.00221 -0.00224 1.86814 A44 1.54876 0.00006 0.00000 -0.00285 -0.00284 1.54592 A45 1.78220 -0.00011 0.00000 0.00202 0.00207 1.78427 A46 2.22060 -0.00004 0.00000 0.00045 0.00045 2.22106 A47 1.89982 0.00009 0.00000 0.00186 0.00182 1.90164 A48 2.03339 -0.00002 0.00000 -0.00054 -0.00052 2.03288 A49 1.84343 -0.00003 0.00000 0.00334 0.00319 1.84662 A50 1.84222 0.00007 0.00000 0.00495 0.00473 1.84695 D1 -0.00375 0.00000 0.00000 0.00265 0.00266 -0.00110 D2 -2.89629 0.00001 0.00000 0.00247 0.00247 -2.89382 D3 2.89021 0.00000 0.00000 0.00194 0.00194 2.89215 D4 -0.00233 0.00001 0.00000 0.00176 0.00176 -0.00057 D5 -0.58407 0.00003 0.00000 0.00289 0.00289 -0.58118 D6 2.98817 0.00002 0.00000 -0.00101 -0.00102 2.98715 D7 1.15443 0.00002 0.00000 -0.00187 -0.00189 1.15254 D8 2.80617 0.00004 0.00000 0.00354 0.00355 2.80972 D9 0.09523 0.00003 0.00000 -0.00036 -0.00036 0.09487 D10 -1.73851 0.00002 0.00000 -0.00122 -0.00123 -1.73975 D11 0.57878 -0.00003 0.00000 0.00231 0.00231 0.58108 D12 -2.98450 -0.00001 0.00000 -0.00256 -0.00255 -2.98705 D13 -1.15057 0.00003 0.00000 -0.00157 -0.00155 -1.15211 D14 -2.81277 -0.00004 0.00000 0.00247 0.00246 -2.81031 D15 -0.09287 -0.00002 0.00000 -0.00240 -0.00240 -0.09526 D16 1.74107 0.00001 0.00000 -0.00141 -0.00139 1.73968 D17 -0.53498 0.00003 0.00000 -0.01327 -0.01327 -0.54825 D18 1.57408 0.00003 0.00000 -0.01367 -0.01367 1.56040 D19 -2.70971 0.00002 0.00000 -0.01334 -0.01333 -2.72304 D20 3.01600 0.00002 0.00000 -0.00849 -0.00850 3.00750 D21 -1.15813 0.00001 0.00000 -0.00890 -0.00890 -1.16703 D22 0.84127 0.00000 0.00000 -0.00856 -0.00856 0.83271 D23 1.22488 -0.00002 0.00000 -0.00902 -0.00903 1.21585 D24 -2.94925 -0.00003 0.00000 -0.00943 -0.00944 -2.95869 D25 -0.94985 -0.00003 0.00000 -0.00909 -0.00910 -0.95895 D26 1.00660 -0.00005 0.00000 -0.00923 -0.00925 0.99735 D27 -3.03036 -0.00002 0.00000 -0.00870 -0.00870 -3.03906 D28 -0.99019 0.00005 0.00000 -0.01049 -0.01046 -1.00064 D29 -1.11826 -0.00003 0.00000 -0.00816 -0.00817 -1.12642 D30 1.12797 -0.00001 0.00000 -0.00762 -0.00761 1.12036 D31 -3.11504 0.00006 0.00000 -0.00942 -0.00937 -3.12441 D32 3.12023 -0.00004 0.00000 -0.00874 -0.00876 3.11147 D33 -0.91673 -0.00002 0.00000 -0.00821 -0.00821 -0.92494 D34 1.12345 0.00005 0.00000 -0.01001 -0.00997 1.11348 D35 -0.02094 0.00002 0.00000 0.01766 0.01766 -0.00329 D36 2.07480 0.00000 0.00000 0.01881 0.01881 2.09361 D37 -2.18918 0.00000 0.00000 0.01822 0.01823 -2.17096 D38 -2.11935 0.00002 0.00000 0.01849 0.01849 -2.10086 D39 -0.02361 0.00001 0.00000 0.01964 0.01964 -0.00396 D40 1.99559 0.00001 0.00000 0.01905 0.01906 2.01465 D41 2.14577 0.00001 0.00000 0.01805 0.01805 2.16382 D42 -2.04167 0.00000 0.00000 0.01921 0.01920 -2.02247 D43 -0.02247 0.00000 0.00000 0.01862 0.01862 -0.00385 D44 0.56689 -0.00003 0.00000 -0.01386 -0.01386 0.55303 D45 -2.99289 -0.00002 0.00000 -0.01005 -0.01005 -3.00293 D46 -1.20125 -0.00004 0.00000 -0.00962 -0.00961 -1.21086 D47 -1.54057 -0.00003 0.00000 -0.01457 -0.01457 -1.55514 D48 1.18284 -0.00002 0.00000 -0.01076 -0.01076 1.17208 D49 2.97448 -0.00004 0.00000 -0.01033 -0.01032 2.96416 D50 2.74236 -0.00002 0.00000 -0.01415 -0.01416 2.72820 D51 -0.81742 -0.00001 0.00000 -0.01034 -0.01034 -0.82776 D52 0.97422 -0.00003 0.00000 -0.00991 -0.00990 0.96431 D53 -0.98671 -0.00003 0.00000 -0.00897 -0.00895 -0.99567 D54 3.04852 0.00000 0.00000 -0.00788 -0.00789 3.04063 D55 1.00893 0.00002 0.00000 -0.00685 -0.00687 1.00205 D56 1.13529 -0.00001 0.00000 -0.00773 -0.00772 1.12757 D57 -1.11267 0.00002 0.00000 -0.00664 -0.00665 -1.11932 D58 3.13093 0.00004 0.00000 -0.00560 -0.00564 3.12528 D59 -3.10125 -0.00002 0.00000 -0.00858 -0.00857 -3.10982 D60 0.93398 0.00001 0.00000 -0.00750 -0.00750 0.92648 D61 -1.10561 0.00002 0.00000 -0.00646 -0.00649 -1.11210 D62 2.40452 0.00003 0.00000 -0.02515 -0.02517 2.37935 D63 -1.75256 0.00009 0.00000 -0.02744 -0.02742 -1.77998 D64 0.33229 -0.00010 0.00000 -0.02738 -0.02738 0.30492 D65 -2.41226 0.00014 0.00000 0.03336 0.03338 -2.37888 D66 1.74622 0.00010 0.00000 0.03399 0.03397 1.78019 D67 -0.33791 0.00017 0.00000 0.03321 0.03321 -0.30471 D68 -0.01136 0.00001 0.00000 0.01038 0.01038 -0.00098 D69 1.76667 0.00005 0.00000 0.00490 0.00489 1.77156 D70 -1.92644 0.00010 0.00000 0.00827 0.00824 -1.91820 D71 -1.77618 -0.00007 0.00000 0.00266 0.00267 -1.77352 D72 0.00184 -0.00003 0.00000 -0.00281 -0.00282 -0.00098 D73 2.59192 0.00003 0.00000 0.00055 0.00053 2.59245 D74 1.90557 0.00003 0.00000 0.01206 0.01207 1.91764 D75 -2.59959 0.00007 0.00000 0.00659 0.00659 -2.59301 D76 -0.00952 0.00012 0.00000 0.00995 0.00994 0.00042 D77 2.18627 -0.00015 0.00000 -0.02334 -0.02339 2.16288 D78 0.21518 -0.00016 0.00000 -0.02622 -0.02624 0.18894 D79 -2.45139 -0.00007 0.00000 -0.01826 -0.01828 -2.46967 D80 -2.17433 0.00006 0.00000 0.01179 0.01182 -2.16251 D81 -0.20048 0.00002 0.00000 0.01094 0.01095 -0.18953 D82 2.45613 0.00006 0.00000 0.01415 0.01413 2.47026 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.059098 0.001800 NO RMS Displacement 0.011436 0.001200 NO Predicted change in Energy=-1.650484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823457 0.705987 1.525160 2 6 0 0.824205 -0.705417 1.525274 3 6 0 1.145977 -1.366039 0.353858 4 6 0 2.152556 -0.778324 -0.613440 5 6 0 2.154236 0.779256 -0.611430 6 6 0 1.145810 1.366719 0.354013 7 1 0 0.356539 1.245405 2.345369 8 1 0 0.358338 -1.245241 2.345818 9 1 0 1.008891 -2.445044 0.301589 10 1 0 3.150096 -1.140761 -0.329308 11 1 0 3.151489 1.138647 -0.322393 12 1 0 1.007801 2.445566 0.301250 13 1 0 1.978717 -1.169743 -1.624839 14 1 0 1.985146 1.173678 -1.622427 15 6 0 -2.541610 -0.000034 0.168757 16 6 0 -0.678851 -0.692601 -0.873705 17 6 0 -0.679107 0.690839 -0.875056 18 1 0 -2.842696 0.001096 1.220005 19 1 0 -0.351299 -1.347909 -1.669155 20 1 0 -0.351051 1.344794 -1.671389 21 1 0 -3.428762 -0.000611 -0.489328 22 8 0 -1.742442 1.143835 -0.097915 23 8 0 -1.742595 -1.144021 -0.095942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411404 0.000000 3 C 2.401929 1.382814 0.000000 4 C 2.922891 2.518716 1.514686 0.000000 5 C 2.518205 2.922112 2.559425 1.557582 0.000000 6 C 1.382774 2.401880 2.732758 2.559436 1.514634 7 H 1.087073 2.167250 3.377717 4.009452 3.491657 8 H 2.167281 1.087076 2.145431 3.492053 4.008635 9 H 3.385337 2.134904 1.088933 2.218829 3.541402 10 H 3.501825 3.006454 2.129309 1.098717 2.181237 11 H 3.003395 3.497241 3.279154 2.181137 1.098734 12 H 2.134965 3.385356 3.814472 3.541270 2.218984 13 H 3.843889 3.386991 2.155743 1.098342 2.203725 14 H 3.387560 3.845362 3.325669 2.203723 1.098307 15 C 3.696211 3.696812 3.936818 4.822112 4.823584 16 C 3.157140 2.830979 2.300093 2.844635 3.203363 17 C 2.831778 3.157699 3.011961 3.200812 2.846954 18 H 3.745754 3.746800 4.304507 5.377877 5.378570 19 H 3.975197 3.463955 2.516892 2.776374 3.452727 20 H 3.464891 3.975330 3.700180 3.448904 2.778455 21 H 4.758025 4.758477 4.848050 5.636608 5.638525 22 O 3.067560 3.555581 3.853120 4.373954 3.947242 23 O 3.554592 3.067438 2.931802 3.946358 4.376073 6 7 8 9 10 6 C 0.000000 7 H 2.145499 0.000000 8 H 3.377830 2.490647 0.000000 9 H 3.814581 4.268725 2.457970 0.000000 10 H 3.282003 4.544408 3.867962 2.585332 0.000000 11 H 2.128917 3.865242 4.539159 4.221721 2.279420 12 H 1.088917 2.458241 4.268971 4.890610 4.224781 13 H 3.323135 4.922088 4.289224 2.505610 1.746817 14 H 2.155937 4.289628 4.923885 4.213083 2.895842 15 C 3.936928 3.832497 3.834036 4.312978 5.826221 16 C 3.012885 3.897479 3.427317 2.702008 3.893334 17 C 2.301683 3.428009 3.898555 3.750679 4.279649 18 H 4.303841 3.612459 3.614889 4.654225 6.294264 19 H 3.701857 4.831430 4.078496 2.633943 3.754713 20 H 2.518596 4.079818 4.832128 4.483855 4.498577 21 H 4.848455 4.890457 4.891756 5.127725 6.678841 22 O 2.931879 3.222682 4.011582 4.539768 5.404614 23 O 3.853460 4.009454 3.222787 3.069425 4.898254 11 12 13 14 15 11 H 0.000000 12 H 2.586961 0.000000 13 H 2.898349 4.209864 0.000000 14 H 1.746904 2.504683 2.343432 0.000000 15 C 5.826594 4.312405 5.001856 5.007740 0.000000 16 C 4.281228 3.751454 2.802594 3.337733 2.244159 17 C 3.896079 2.703409 3.329860 2.808903 2.244053 18 H 6.293112 4.652512 5.719268 5.723847 1.093516 19 H 4.501806 4.485543 2.337238 3.437959 3.161036 20 H 3.758999 2.636188 3.428248 2.342967 3.161210 21 H 6.680230 5.127561 5.647750 5.654490 1.104587 22 O 4.899079 3.068823 4.640169 4.027399 1.420641 23 O 5.404990 4.539556 4.023226 4.647358 1.420280 16 17 18 19 20 16 C 0.000000 17 C 1.383441 0.000000 18 H 3.089833 3.089684 0.000000 19 H 1.081415 2.212362 4.046494 0.000000 20 H 2.212404 1.081398 4.046477 2.692703 0.000000 21 H 2.861575 2.861379 1.807012 3.560615 3.560854 22 O 2.259552 1.392780 2.062359 3.257739 2.110018 23 O 1.392928 2.259367 2.062336 2.110041 3.257703 21 22 23 21 H 0.000000 22 O 2.075243 0.000000 23 O 2.074921 2.287857 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.814062 0.706193 1.466428 2 6 0 0.814399 -0.705211 1.466957 3 6 0 1.102645 -1.366283 0.287096 4 6 0 2.081575 -0.779164 -0.708525 5 6 0 2.083769 0.778416 -0.707046 6 6 0 1.103285 1.366475 0.286409 7 1 0 0.370738 1.245999 2.299374 8 1 0 0.371817 -1.244647 2.300543 9 1 0 0.963816 -2.445262 0.239068 10 1 0 3.086661 -1.141817 -0.452669 11 1 0 3.088919 1.137594 -0.446502 12 1 0 0.964152 2.445348 0.237246 13 1 0 1.879024 -1.170834 -1.714469 14 1 0 1.886207 1.172586 -1.712967 15 6 0 -2.588306 0.000781 0.206166 16 6 0 -0.756045 -0.692663 -0.888460 17 6 0 -0.755933 0.690777 -0.890231 18 1 0 -2.859474 0.002319 1.265525 19 1 0 -0.451364 -1.348309 -1.692671 20 1 0 -0.450389 1.344393 -1.695745 21 1 0 -3.493754 0.000275 -0.426509 22 8 0 -1.796682 1.144329 -0.083403 23 8 0 -1.797450 -1.143527 -0.080719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537428 0.9989581 0.9273159 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1483113054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003738 0.000325 0.000932 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586181 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0093 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 0.000000230 0.000016106 -0.000014057 2 6 0.000000617 -0.000010335 0.000009984 3 6 0.000009172 0.000004574 -0.000012507 4 6 -0.000011063 -0.000039046 0.000002898 5 6 -0.000009275 0.000031689 0.000010520 6 6 -0.000018820 -0.000021082 0.000008615 7 1 -0.000000889 0.000002060 0.000000592 8 1 -0.000003132 0.000002965 -0.000003241 9 1 0.000007088 -0.000000280 0.000000752 10 1 -0.000009237 -0.000010208 0.000000299 11 1 -0.000006144 0.000019988 -0.000015735 12 1 0.000010889 0.000001423 0.000002417 13 1 0.000007823 -0.000010628 0.000004200 14 1 -0.000011645 0.000001690 0.000005073 15 6 -0.000022162 0.000116271 0.000075201 16 6 -0.000008496 0.000005300 -0.000018425 17 6 0.000131850 0.000017941 -0.000021919 18 1 -0.000010554 -0.000012893 0.000019766 19 1 -0.000011792 0.000013825 -0.000015379 20 1 0.000000222 -0.000002811 -0.000006572 21 1 0.000032796 0.000015256 -0.000003220 22 8 -0.000112580 -0.000057843 -0.000022101 23 8 0.000035101 -0.000083962 -0.000007159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131850 RMS 0.000032266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085560 RMS 0.000014232 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00065 0.00217 0.00335 0.00511 Eigenvalues --- 0.01345 0.01462 0.01499 0.01619 0.02304 Eigenvalues --- 0.02384 0.02527 0.02871 0.03196 0.03528 Eigenvalues --- 0.03619 0.04080 0.04362 0.04643 0.05168 Eigenvalues --- 0.05189 0.05477 0.06881 0.07199 0.07477 Eigenvalues --- 0.07504 0.07956 0.08524 0.09094 0.09453 Eigenvalues --- 0.09610 0.10286 0.10658 0.10964 0.11808 Eigenvalues --- 0.11868 0.12625 0.14566 0.18598 0.18956 Eigenvalues --- 0.23097 0.25509 0.25793 0.25892 0.28662 Eigenvalues --- 0.29134 0.29884 0.30416 0.31510 0.31905 Eigenvalues --- 0.31960 0.32782 0.34005 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38007 0.38792 0.39335 Eigenvalues --- 0.41534 0.41573 0.43845 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56398 -0.56372 -0.17457 0.17236 0.15385 D82 R21 D5 D11 D71 1 -0.15238 0.12213 -0.11678 0.11623 -0.11432 RFO step: Lambda0=6.492727044D-09 Lambda=-8.48599370D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199792 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66717 0.00001 0.00000 0.00005 0.00005 2.66722 R2 2.61307 -0.00001 0.00000 -0.00005 -0.00005 2.61301 R3 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R4 2.61314 0.00001 0.00000 -0.00005 -0.00005 2.61309 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R6 2.86234 -0.00002 0.00000 -0.00010 -0.00010 2.86224 R7 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R8 4.34655 0.00000 0.00000 0.00057 0.00057 4.34711 R9 2.94340 0.00005 0.00000 0.00016 0.00016 2.94356 R10 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R11 2.07557 0.00000 0.00000 -0.00005 -0.00005 2.07552 R12 2.86224 -0.00002 0.00000 0.00000 0.00000 2.86224 R13 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R14 2.07550 0.00000 0.00000 0.00004 0.00004 2.07554 R15 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R16 4.34955 -0.00003 0.00000 -0.00015 -0.00015 4.34940 R17 2.06644 0.00002 0.00000 0.00011 0.00011 2.06655 R18 2.08737 -0.00002 0.00000 -0.00011 -0.00011 2.08726 R19 2.68462 -0.00006 0.00000 -0.00049 -0.00049 2.68414 R20 2.68394 0.00009 0.00000 0.00074 0.00074 2.68468 R21 2.61433 0.00000 0.00000 -0.00011 -0.00011 2.61422 R22 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R23 2.63225 0.00003 0.00000 -0.00016 -0.00016 2.63209 R24 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04353 R25 2.63197 0.00006 0.00000 0.00017 0.00017 2.63214 A1 2.06892 0.00000 0.00000 0.00008 0.00008 2.06899 A2 2.09022 0.00000 0.00000 0.00004 0.00004 2.09026 A3 2.09678 0.00000 0.00000 -0.00013 -0.00013 2.09664 A4 2.06894 0.00000 0.00000 -0.00006 -0.00007 2.06887 A5 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A6 2.09660 0.00000 0.00000 0.00012 0.00012 2.09672 A7 2.10627 0.00000 0.00000 -0.00036 -0.00036 2.10592 A8 2.07687 0.00000 0.00000 0.00003 0.00003 2.07690 A9 1.69877 0.00000 0.00000 -0.00007 -0.00007 1.69870 A10 2.02359 0.00000 0.00000 0.00011 0.00011 2.02370 A11 1.64366 0.00000 0.00000 0.00068 0.00068 1.64434 A12 1.73617 0.00001 0.00000 -0.00009 -0.00009 1.73609 A13 1.96915 -0.00001 0.00000 0.00001 0.00001 1.96916 A14 1.88621 0.00000 0.00000 -0.00031 -0.00031 1.88590 A15 1.92261 0.00000 0.00000 0.00018 0.00019 1.92280 A16 1.90557 0.00001 0.00000 0.00005 0.00005 1.90562 A17 1.93663 0.00001 0.00000 0.00003 0.00003 1.93666 A18 1.83825 -0.00001 0.00000 0.00003 0.00003 1.83828 A19 1.96922 0.00000 0.00000 -0.00003 -0.00004 1.96918 A20 1.90542 0.00001 0.00000 0.00022 0.00022 1.90564 A21 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A22 1.88573 -0.00001 0.00000 0.00033 0.00033 1.88606 A23 1.92298 -0.00001 0.00000 -0.00032 -0.00031 1.92267 A24 1.83840 0.00000 0.00000 -0.00020 -0.00020 1.83820 A25 2.10567 0.00001 0.00000 0.00056 0.00056 2.10623 A26 2.07705 0.00000 0.00000 -0.00008 -0.00008 2.07697 A27 1.69826 0.00000 0.00000 0.00001 0.00001 1.69827 A28 2.02391 0.00000 0.00000 -0.00023 -0.00023 2.02368 A29 1.64448 -0.00001 0.00000 -0.00094 -0.00094 1.64354 A30 1.73612 0.00000 0.00000 0.00034 0.00034 1.73646 A31 1.93009 0.00001 0.00000 -0.00007 -0.00007 1.93002 A32 1.91188 0.00003 0.00000 0.00047 0.00047 1.91235 A33 1.91229 0.00001 0.00000 -0.00027 -0.00027 1.91202 A34 1.91813 -0.00003 0.00000 -0.00020 -0.00020 1.91793 A35 1.91812 -0.00001 0.00000 -0.00009 -0.00009 1.91803 A36 1.87244 -0.00001 0.00000 0.00016 0.00016 1.87260 A37 1.86864 -0.00001 0.00000 -0.00001 -0.00001 1.86863 A38 1.54564 0.00001 0.00000 0.00077 0.00077 1.54641 A39 1.78543 -0.00001 0.00000 -0.00088 -0.00088 1.78456 A40 2.22095 -0.00001 0.00000 -0.00030 -0.00030 2.22065 A41 1.90126 0.00001 0.00000 0.00034 0.00034 1.90160 A42 2.03269 0.00000 0.00000 -0.00007 -0.00007 2.03262 A43 1.86814 0.00001 0.00000 0.00001 0.00001 1.86815 A44 1.54592 0.00001 0.00000 -0.00021 -0.00021 1.54571 A45 1.78427 0.00000 0.00000 0.00079 0.00079 1.78507 A46 2.22106 0.00000 0.00000 0.00005 0.00005 2.22111 A47 1.90164 -0.00002 0.00000 -0.00011 -0.00011 1.90153 A48 2.03288 0.00001 0.00000 -0.00021 -0.00021 2.03266 A49 1.84662 0.00003 0.00000 0.00073 0.00072 1.84734 A50 1.84695 -0.00001 0.00000 0.00022 0.00021 1.84716 D1 -0.00110 0.00000 0.00000 0.00103 0.00103 -0.00007 D2 -2.89382 0.00000 0.00000 0.00090 0.00090 -2.89292 D3 2.89215 0.00000 0.00000 0.00095 0.00095 2.89310 D4 -0.00057 0.00000 0.00000 0.00082 0.00082 0.00025 D5 -0.58118 0.00000 0.00000 0.00059 0.00059 -0.58059 D6 2.98715 0.00000 0.00000 -0.00001 -0.00001 2.98715 D7 1.15254 0.00000 0.00000 -0.00039 -0.00039 1.15215 D8 2.80972 0.00000 0.00000 0.00064 0.00064 2.81036 D9 0.09487 0.00000 0.00000 0.00004 0.00004 0.09491 D10 -1.73975 0.00000 0.00000 -0.00034 -0.00034 -1.74008 D11 0.58108 0.00000 0.00000 0.00026 0.00026 0.58135 D12 -2.98705 0.00000 0.00000 -0.00029 -0.00029 -2.98734 D13 -1.15211 0.00000 0.00000 -0.00042 -0.00042 -1.15254 D14 -2.81031 0.00000 0.00000 0.00037 0.00037 -2.80994 D15 -0.09526 0.00000 0.00000 -0.00018 -0.00018 -0.09544 D16 1.73968 0.00000 0.00000 -0.00031 -0.00031 1.73936 D17 -0.54825 0.00000 0.00000 -0.00325 -0.00325 -0.55149 D18 1.56040 0.00001 0.00000 -0.00339 -0.00339 1.55701 D19 -2.72304 0.00000 0.00000 -0.00343 -0.00343 -2.72647 D20 3.00750 0.00000 0.00000 -0.00270 -0.00270 3.00481 D21 -1.16703 0.00001 0.00000 -0.00284 -0.00284 -1.16987 D22 0.83271 0.00000 0.00000 -0.00288 -0.00288 0.82983 D23 1.21585 0.00000 0.00000 -0.00297 -0.00297 1.21287 D24 -2.95869 0.00000 0.00000 -0.00312 -0.00312 -2.96180 D25 -0.95895 -0.00001 0.00000 -0.00315 -0.00315 -0.96210 D26 0.99735 0.00000 0.00000 -0.00094 -0.00094 0.99640 D27 -3.03906 -0.00001 0.00000 -0.00098 -0.00098 -3.04003 D28 -1.00064 0.00000 0.00000 -0.00094 -0.00094 -1.00158 D29 -1.12642 0.00000 0.00000 -0.00070 -0.00070 -1.12712 D30 1.12036 -0.00001 0.00000 -0.00073 -0.00073 1.11962 D31 -3.12441 0.00000 0.00000 -0.00069 -0.00069 -3.12510 D32 3.11147 0.00000 0.00000 -0.00095 -0.00095 3.11051 D33 -0.92494 0.00000 0.00000 -0.00098 -0.00098 -0.92593 D34 1.11348 0.00000 0.00000 -0.00095 -0.00094 1.11253 D35 -0.00329 0.00000 0.00000 0.00452 0.00452 0.00124 D36 2.09361 0.00000 0.00000 0.00507 0.00507 2.09868 D37 -2.17096 0.00001 0.00000 0.00496 0.00496 -2.16600 D38 -2.10086 0.00001 0.00000 0.00488 0.00488 -2.09598 D39 -0.00396 0.00000 0.00000 0.00542 0.00542 0.00146 D40 2.01465 0.00001 0.00000 0.00531 0.00531 2.01997 D41 2.16382 0.00000 0.00000 0.00479 0.00479 2.16862 D42 -2.02247 0.00000 0.00000 0.00534 0.00534 -2.01713 D43 -0.00385 0.00000 0.00000 0.00523 0.00523 0.00138 D44 0.55303 0.00000 0.00000 -0.00356 -0.00356 0.54947 D45 -3.00293 0.00000 0.00000 -0.00296 -0.00296 -3.00589 D46 -1.21086 0.00000 0.00000 -0.00310 -0.00310 -1.21395 D47 -1.55514 -0.00001 0.00000 -0.00404 -0.00404 -1.55918 D48 1.17208 -0.00001 0.00000 -0.00344 -0.00344 1.16865 D49 2.96416 -0.00001 0.00000 -0.00358 -0.00358 2.96058 D50 2.72820 0.00000 0.00000 -0.00382 -0.00382 2.72438 D51 -0.82776 0.00000 0.00000 -0.00321 -0.00321 -0.83097 D52 0.96431 0.00000 0.00000 -0.00335 -0.00335 0.96096 D53 -0.99567 0.00000 0.00000 -0.00096 -0.00096 -0.99662 D54 3.04063 0.00000 0.00000 -0.00094 -0.00094 3.03970 D55 1.00205 -0.00001 0.00000 -0.00073 -0.00073 1.00132 D56 1.12757 0.00001 0.00000 -0.00057 -0.00057 1.12700 D57 -1.11932 0.00001 0.00000 -0.00055 -0.00055 -1.11986 D58 3.12528 -0.00001 0.00000 -0.00034 -0.00034 3.12494 D59 -3.10982 0.00000 0.00000 -0.00096 -0.00096 -3.11078 D60 0.92648 0.00000 0.00000 -0.00094 -0.00094 0.92554 D61 -1.11210 -0.00001 0.00000 -0.00074 -0.00074 -1.11284 D62 2.37935 -0.00001 0.00000 -0.00371 -0.00371 2.37564 D63 -1.77998 0.00000 0.00000 -0.00362 -0.00362 -1.78360 D64 0.30492 -0.00003 0.00000 -0.00374 -0.00374 0.30117 D65 -2.37888 -0.00001 0.00000 0.00295 0.00295 -2.37593 D66 1.78019 -0.00002 0.00000 0.00326 0.00326 1.78346 D67 -0.30471 0.00002 0.00000 0.00346 0.00346 -0.30125 D68 -0.00098 -0.00001 0.00000 0.00114 0.00114 0.00016 D69 1.77156 0.00001 0.00000 0.00089 0.00089 1.77246 D70 -1.91820 0.00000 0.00000 0.00027 0.00027 -1.91792 D71 -1.77352 -0.00002 0.00000 0.00025 0.00025 -1.77327 D72 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 D73 2.59245 -0.00001 0.00000 -0.00062 -0.00062 2.59183 D74 1.91764 -0.00002 0.00000 0.00028 0.00028 1.91792 D75 -2.59301 0.00000 0.00000 0.00004 0.00004 -2.59297 D76 0.00042 -0.00002 0.00000 -0.00058 -0.00058 -0.00016 D77 2.16288 -0.00002 0.00000 -0.00209 -0.00209 2.16079 D78 0.18894 -0.00001 0.00000 -0.00180 -0.00180 0.18714 D79 -2.46967 -0.00001 0.00000 -0.00167 -0.00167 -2.47134 D80 -2.16251 0.00002 0.00000 0.00227 0.00227 -2.16024 D81 -0.18953 0.00002 0.00000 0.00261 0.00261 -0.18692 D82 2.47026 0.00001 0.00000 0.00215 0.00215 2.47242 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009593 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-4.209936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823125 0.705726 1.525080 2 6 0 0.822716 -0.705704 1.524889 3 6 0 1.145194 -1.366247 0.353650 4 6 0 2.153551 -0.778832 -0.611889 5 6 0 2.153343 0.778833 -0.612307 6 6 0 1.146032 1.366525 0.354155 7 1 0 0.356570 1.245396 2.345343 8 1 0 0.355638 -1.245292 2.344896 9 1 0 1.007566 -2.445158 0.300997 10 1 0 3.150667 -1.139670 -0.324231 11 1 0 3.150777 1.140110 -0.326303 12 1 0 1.008848 2.445506 0.301779 13 1 0 1.983113 -1.172056 -1.623137 14 1 0 1.981404 1.171491 -1.623533 15 6 0 -2.540814 -0.000218 0.169687 16 6 0 -0.678571 -0.691607 -0.875395 17 6 0 -0.678869 0.691776 -0.875408 18 1 0 -2.838849 -0.000396 1.221865 19 1 0 -0.350774 -1.345877 -1.671597 20 1 0 -0.350701 1.346550 -1.671010 21 1 0 -3.429878 -0.000415 -0.485715 22 8 0 -1.742956 1.143867 -0.098605 23 8 0 -1.742287 -1.144231 -0.098444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411430 0.000000 3 C 2.401884 1.382790 0.000000 4 C 2.922427 2.518390 1.514631 0.000000 5 C 2.518581 2.922675 2.559455 1.557665 0.000000 6 C 1.382747 2.401933 2.732772 2.559472 1.514632 7 H 1.087082 2.167309 3.377787 4.008972 3.491957 8 H 2.167282 1.087073 2.145480 3.491798 4.009224 9 H 3.385331 2.134896 1.088927 2.218847 3.541334 10 H 3.498984 3.004485 2.129033 1.098722 2.181352 11 H 3.005707 3.500544 3.281239 2.181367 1.098724 12 H 2.134899 3.385376 3.814544 3.541397 2.218833 13 H 3.844854 3.387340 2.155808 1.098316 2.203797 14 H 3.387080 3.844344 3.323946 2.203819 1.098327 15 C 3.694798 3.694269 3.935293 4.822257 4.822193 16 C 3.157516 2.831153 2.300393 2.845691 3.201741 17 C 2.831700 3.157394 3.012184 3.202302 2.845739 18 H 3.741738 3.741169 4.300226 5.375191 5.375255 19 H 3.975658 3.464740 2.517928 2.777799 3.450665 20 H 3.464609 3.975226 3.700840 3.451125 2.777299 21 H 4.757097 4.756524 4.847816 5.638842 5.638760 22 O 3.068076 3.555182 3.853131 4.375271 3.946934 23 O 3.555208 3.067043 2.931079 3.946478 4.374718 6 7 8 9 10 6 C 0.000000 7 H 2.145401 0.000000 8 H 3.377774 2.490688 0.000000 9 H 3.814567 4.268879 2.458091 0.000000 10 H 3.280211 4.541161 3.866211 2.586134 0.000000 11 H 2.129153 3.867346 4.542934 4.223862 2.279781 12 H 1.088927 2.458024 4.268840 4.890664 4.222886 13 H 3.324873 4.923266 4.289443 2.504950 1.746822 14 H 2.155722 4.289233 4.922640 4.210977 2.897728 15 C 3.936349 3.831432 3.830297 4.311145 5.825398 16 C 3.012785 3.898288 3.427306 2.702202 3.894561 17 C 2.301603 3.428099 3.897793 3.750780 4.280577 18 H 4.301240 3.609004 3.607729 4.649706 6.289886 19 H 3.701517 4.832270 4.079381 2.635267 3.757393 20 H 2.518314 4.079406 4.831569 4.484501 4.500520 21 H 4.849006 4.889184 4.887966 5.127046 6.680386 22 O 2.932715 3.223538 4.010346 4.539400 5.404905 23 O 3.853716 4.010936 3.222019 3.068167 4.898162 11 12 13 14 15 11 H 0.000000 12 H 2.585808 0.000000 13 H 2.896780 4.212036 0.000000 14 H 1.746776 2.505157 2.343547 0.000000 15 C 5.825854 4.312670 5.005331 5.003899 0.000000 16 C 4.280257 3.751613 2.806155 3.332613 2.244586 17 C 3.894703 2.703651 3.334534 2.804795 2.244531 18 H 6.290724 4.651212 5.719977 5.718781 1.093573 19 H 4.500091 4.485240 2.340853 3.431983 3.161866 20 H 3.756489 2.635902 3.433999 2.339149 3.162047 21 H 6.680662 5.128837 5.653932 5.652431 1.104530 22 O 4.899029 3.070342 4.644490 4.024553 1.420384 23 O 5.404832 4.540389 4.025427 4.642665 1.420671 16 17 18 19 20 16 C 0.000000 17 C 1.383384 0.000000 18 H 3.089187 3.089202 0.000000 19 H 1.081414 2.212147 4.046351 0.000000 20 H 2.212371 1.081390 4.046463 2.692427 0.000000 21 H 2.863441 2.863397 1.806971 3.563350 3.563786 22 O 2.259488 1.392871 2.062513 3.257499 2.109955 23 O 1.392843 2.259525 2.062528 2.109923 3.257831 21 22 23 21 H 0.000000 22 O 2.074836 0.000000 23 O 2.075153 2.288099 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.813804 0.705737 1.466797 2 6 0 0.813228 -0.705693 1.466704 3 6 0 1.102209 -1.366341 0.286813 4 6 0 2.082783 -0.779100 -0.707033 5 6 0 2.082742 0.778566 -0.707541 6 6 0 1.103374 1.366431 0.287127 7 1 0 0.370815 1.245509 2.299956 8 1 0 0.369584 -1.245179 2.299688 9 1 0 0.963017 -2.445239 0.238159 10 1 0 3.087631 -1.140037 -0.447811 11 1 0 3.087944 1.139744 -0.450024 12 1 0 0.964882 2.445425 0.238605 13 1 0 1.883625 -1.172362 -1.713004 14 1 0 1.882175 1.171185 -1.713495 15 6 0 -2.587382 0.000106 0.207609 16 6 0 -0.755674 -0.691560 -0.889940 17 6 0 -0.755815 0.691823 -0.890029 18 1 0 -2.855390 0.000024 1.267832 19 1 0 -0.450716 -1.345914 -1.695097 20 1 0 -0.450318 1.346512 -1.694677 21 1 0 -3.494715 -0.000025 -0.422258 22 8 0 -1.797340 1.144083 -0.083323 23 8 0 -1.796929 -1.144015 -0.083041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534245 0.9990998 0.9274718 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1516843693 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000058 -0.000067 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586474 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0093 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 0.000007849 -0.000001738 0.000007353 2 6 -0.000003102 0.000001345 0.000003409 3 6 0.000005539 -0.000006844 0.000006285 4 6 0.000001858 0.000005468 -0.000001077 5 6 -0.000003350 0.000002593 -0.000002012 6 6 -0.000003961 -0.000000727 -0.000015215 7 1 -0.000000603 -0.000002041 -0.000001488 8 1 0.000001992 -0.000002044 0.000000743 9 1 0.000001959 -0.000000428 -0.000001887 10 1 0.000000931 0.000000418 -0.000002866 11 1 -0.000000163 -0.000001731 0.000001673 12 1 -0.000000598 -0.000000301 -0.000001251 13 1 -0.000004656 0.000001251 -0.000000975 14 1 0.000002561 -0.000000238 -0.000001581 15 6 0.000005835 -0.000109095 0.000004975 16 6 0.000034792 -0.000016432 -0.000013603 17 6 -0.000035917 0.000012951 0.000019691 18 1 0.000000077 0.000011443 0.000001032 19 1 0.000009046 -0.000004974 0.000005021 20 1 -0.000014234 -0.000003114 -0.000005614 21 1 0.000004962 -0.000013647 -0.000000065 22 8 0.000068876 0.000064944 -0.000000233 23 8 -0.000079695 0.000062939 -0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109095 RMS 0.000022875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068523 RMS 0.000009170 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 0.00036 0.00230 0.00358 0.00510 Eigenvalues --- 0.01346 0.01455 0.01498 0.01618 0.02309 Eigenvalues --- 0.02391 0.02526 0.02845 0.03196 0.03530 Eigenvalues --- 0.03620 0.04080 0.04362 0.04643 0.05144 Eigenvalues --- 0.05189 0.05472 0.06597 0.07199 0.07464 Eigenvalues --- 0.07504 0.07957 0.08524 0.09071 0.09466 Eigenvalues --- 0.09583 0.10320 0.10658 0.10964 0.11808 Eigenvalues --- 0.11868 0.12624 0.14566 0.18598 0.18931 Eigenvalues --- 0.23099 0.25493 0.25800 0.25892 0.28661 Eigenvalues --- 0.29133 0.29884 0.30415 0.31510 0.31899 Eigenvalues --- 0.31937 0.32787 0.34009 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38062 0.38792 0.39373 Eigenvalues --- 0.41531 0.41578 0.43845 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56524 -0.56137 0.17532 -0.17420 -0.15250 D79 R21 D5 D11 D69 1 0.15101 0.12172 -0.11714 0.11516 0.11510 RFO step: Lambda0=1.947257841D-10 Lambda=-1.68299318D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054837 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.61301 0.00001 0.00000 0.00005 0.00005 2.61306 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61309 0.00000 0.00000 -0.00004 -0.00004 2.61306 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86224 0.00000 0.00000 0.00001 0.00001 2.86225 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34711 0.00001 0.00000 0.00077 0.00077 4.34789 R9 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R10 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R11 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R12 2.86224 0.00000 0.00000 -0.00002 -0.00002 2.86222 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R14 2.07554 0.00000 0.00000 0.00001 0.00001 2.07554 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R16 4.34940 0.00000 0.00000 -0.00070 -0.00070 4.34870 R17 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68414 0.00007 0.00000 0.00050 0.00050 2.68463 R20 2.68468 -0.00007 0.00000 -0.00053 -0.00053 2.68415 R21 2.61422 0.00001 0.00000 0.00004 0.00004 2.61426 R22 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R23 2.63209 0.00002 0.00000 0.00014 0.00014 2.63223 R24 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R25 2.63214 -0.00002 0.00000 -0.00013 -0.00013 2.63202 A1 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06899 A2 2.09026 0.00000 0.00000 -0.00004 -0.00004 2.09022 A3 2.09664 0.00000 0.00000 -0.00003 -0.00003 2.09662 A4 2.06887 0.00000 0.00000 0.00002 0.00002 2.06889 A5 2.09023 0.00000 0.00000 0.00003 0.00003 2.09026 A6 2.09672 0.00000 0.00000 0.00001 0.00001 2.09674 A7 2.10592 0.00000 0.00000 -0.00004 -0.00004 2.10588 A8 2.07690 0.00000 0.00000 0.00009 0.00009 2.07699 A9 1.69870 0.00000 0.00000 -0.00007 -0.00007 1.69863 A10 2.02370 0.00000 0.00000 0.00004 0.00004 2.02374 A11 1.64434 0.00000 0.00000 -0.00012 -0.00012 1.64423 A12 1.73609 0.00000 0.00000 -0.00002 -0.00002 1.73606 A13 1.96916 0.00000 0.00000 0.00005 0.00005 1.96921 A14 1.88590 0.00000 0.00000 -0.00004 -0.00004 1.88586 A15 1.92280 0.00000 0.00000 0.00000 0.00000 1.92280 A16 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A17 1.93666 0.00000 0.00000 -0.00002 -0.00002 1.93664 A18 1.83828 0.00000 0.00000 0.00001 0.00001 1.83829 A19 1.96918 0.00000 0.00000 -0.00003 -0.00003 1.96915 A20 1.90564 0.00000 0.00000 0.00001 0.00001 1.90565 A21 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A22 1.88606 0.00000 0.00000 0.00004 0.00004 1.88609 A23 1.92267 0.00000 0.00000 -0.00001 -0.00001 1.92266 A24 1.83820 0.00000 0.00000 0.00000 0.00000 1.83819 A25 2.10623 0.00000 0.00000 0.00006 0.00006 2.10629 A26 2.07697 0.00000 0.00000 -0.00008 -0.00008 2.07689 A27 1.69827 0.00000 0.00000 0.00000 0.00000 1.69827 A28 2.02368 0.00000 0.00000 -0.00006 -0.00006 2.02362 A29 1.64354 0.00000 0.00000 0.00012 0.00012 1.64366 A30 1.73646 0.00000 0.00000 0.00008 0.00008 1.73654 A31 1.93002 0.00000 0.00000 0.00004 0.00004 1.93006 A32 1.91235 -0.00001 0.00000 -0.00031 -0.00031 1.91205 A33 1.91202 0.00001 0.00000 0.00033 0.00033 1.91236 A34 1.91793 0.00001 0.00000 0.00003 0.00003 1.91796 A35 1.91803 -0.00001 0.00000 -0.00010 -0.00010 1.91792 A36 1.87260 0.00001 0.00000 0.00001 0.00001 1.87260 A37 1.86863 0.00000 0.00000 -0.00014 -0.00014 1.86848 A38 1.54641 0.00000 0.00000 -0.00012 -0.00012 1.54629 A39 1.78456 0.00001 0.00000 0.00000 0.00000 1.78455 A40 2.22065 0.00000 0.00000 0.00025 0.00025 2.22090 A41 1.90160 -0.00001 0.00000 -0.00008 -0.00008 1.90152 A42 2.03262 0.00000 0.00000 -0.00002 -0.00002 2.03260 A43 1.86815 0.00000 0.00000 0.00014 0.00014 1.86828 A44 1.54571 0.00000 0.00000 0.00025 0.00025 1.54596 A45 1.78507 0.00000 0.00000 -0.00010 -0.00010 1.78497 A46 2.22111 0.00000 0.00000 -0.00028 -0.00028 2.22083 A47 1.90153 0.00001 0.00000 0.00006 0.00006 1.90159 A48 2.03266 0.00000 0.00000 0.00005 0.00005 2.03271 A49 1.84734 -0.00002 0.00000 -0.00022 -0.00022 1.84712 A50 1.84716 0.00001 0.00000 0.00011 0.00011 1.84727 D1 -0.00007 0.00000 0.00000 0.00057 0.00057 0.00050 D2 -2.89292 0.00000 0.00000 0.00031 0.00031 -2.89261 D3 2.89310 0.00000 0.00000 0.00023 0.00023 2.89333 D4 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D5 -0.58059 0.00000 0.00000 -0.00020 -0.00020 -0.58078 D6 2.98715 0.00000 0.00000 0.00003 0.00003 2.98717 D7 1.15215 0.00000 0.00000 -0.00005 -0.00005 1.15210 D8 2.81036 0.00000 0.00000 0.00015 0.00015 2.81051 D9 0.09491 0.00000 0.00000 0.00037 0.00037 0.09528 D10 -1.74008 0.00000 0.00000 0.00030 0.00030 -1.73979 D11 0.58135 0.00000 0.00000 -0.00029 -0.00029 0.58106 D12 -2.98734 0.00000 0.00000 -0.00005 -0.00005 -2.98739 D13 -1.15254 0.00000 0.00000 -0.00010 -0.00010 -1.15263 D14 -2.80994 0.00000 0.00000 -0.00002 -0.00002 -2.80996 D15 -0.09544 0.00000 0.00000 0.00022 0.00022 -0.09523 D16 1.73936 0.00000 0.00000 0.00017 0.00017 1.73953 D17 -0.55149 0.00000 0.00000 -0.00043 -0.00043 -0.55193 D18 1.55701 0.00000 0.00000 -0.00043 -0.00043 1.55658 D19 -2.72647 0.00000 0.00000 -0.00044 -0.00044 -2.72691 D20 3.00481 0.00000 0.00000 -0.00067 -0.00067 3.00413 D21 -1.16987 0.00000 0.00000 -0.00068 -0.00068 -1.17055 D22 0.82983 0.00000 0.00000 -0.00068 -0.00068 0.82915 D23 1.21287 0.00000 0.00000 -0.00059 -0.00059 1.21228 D24 -2.96180 0.00000 0.00000 -0.00060 -0.00060 -2.96240 D25 -0.96210 0.00000 0.00000 -0.00060 -0.00060 -0.96270 D26 0.99640 0.00000 0.00000 -0.00082 -0.00082 0.99558 D27 -3.04003 0.00000 0.00000 -0.00063 -0.00063 -3.04067 D28 -1.00158 0.00001 0.00000 -0.00068 -0.00068 -1.00225 D29 -1.12712 0.00000 0.00000 -0.00075 -0.00075 -1.12787 D30 1.11962 0.00000 0.00000 -0.00056 -0.00056 1.11907 D31 -3.12510 0.00001 0.00000 -0.00060 -0.00060 -3.12571 D32 3.11051 0.00000 0.00000 -0.00076 -0.00076 3.10976 D33 -0.92593 0.00000 0.00000 -0.00056 -0.00056 -0.92649 D34 1.11253 0.00001 0.00000 -0.00061 -0.00061 1.11192 D35 0.00124 0.00000 0.00000 0.00076 0.00076 0.00199 D36 2.09868 0.00000 0.00000 0.00079 0.00079 2.09947 D37 -2.16600 0.00000 0.00000 0.00079 0.00079 -2.16521 D38 -2.09598 0.00000 0.00000 0.00078 0.00078 -2.09520 D39 0.00146 0.00000 0.00000 0.00081 0.00081 0.00227 D40 2.01997 0.00000 0.00000 0.00081 0.00081 2.02078 D41 2.16862 0.00000 0.00000 0.00077 0.00077 2.16939 D42 -2.01713 0.00000 0.00000 0.00081 0.00081 -2.01632 D43 0.00138 0.00000 0.00000 0.00081 0.00081 0.00219 D44 0.54947 0.00000 0.00000 -0.00051 -0.00051 0.54895 D45 -3.00589 0.00000 0.00000 -0.00074 -0.00073 -3.00662 D46 -1.21395 0.00000 0.00000 -0.00060 -0.00060 -1.21455 D47 -1.55918 0.00000 0.00000 -0.00053 -0.00053 -1.55971 D48 1.16865 0.00000 0.00000 -0.00075 -0.00075 1.16790 D49 2.96058 0.00000 0.00000 -0.00061 -0.00061 2.95997 D50 2.72438 0.00000 0.00000 -0.00054 -0.00054 2.72384 D51 -0.83097 0.00000 0.00000 -0.00076 -0.00076 -0.83173 D52 0.96096 0.00000 0.00000 -0.00062 -0.00062 0.96034 D53 -0.99662 0.00000 0.00000 -0.00085 -0.00085 -0.99747 D54 3.03970 0.00000 0.00000 -0.00067 -0.00067 3.03902 D55 1.00132 0.00001 0.00000 -0.00077 -0.00077 1.00054 D56 1.12700 0.00000 0.00000 -0.00077 -0.00077 1.12624 D57 -1.11986 0.00000 0.00000 -0.00059 -0.00059 -1.12046 D58 3.12494 0.00001 0.00000 -0.00069 -0.00069 3.12425 D59 -3.11078 0.00000 0.00000 -0.00079 -0.00079 -3.11156 D60 0.92554 0.00000 0.00000 -0.00061 -0.00061 0.92493 D61 -1.11284 0.00000 0.00000 -0.00071 -0.00071 -1.11355 D62 2.37564 0.00001 0.00000 0.00082 0.00082 2.37646 D63 -1.78360 0.00001 0.00000 0.00069 0.00069 -1.78290 D64 0.30117 0.00000 0.00000 0.00059 0.00059 0.30176 D65 -2.37593 0.00001 0.00000 0.00007 0.00007 -2.37586 D66 1.78346 0.00001 0.00000 -0.00013 -0.00013 1.78333 D67 -0.30125 0.00000 0.00000 -0.00011 -0.00011 -0.30136 D68 0.00016 0.00000 0.00000 0.00094 0.00094 0.00110 D69 1.77246 0.00000 0.00000 0.00126 0.00126 1.77371 D70 -1.91792 0.00001 0.00000 0.00096 0.00096 -1.91697 D71 -1.77327 0.00000 0.00000 0.00110 0.00110 -1.77216 D72 -0.00097 0.00000 0.00000 0.00142 0.00142 0.00045 D73 2.59183 0.00001 0.00000 0.00113 0.00113 2.59296 D74 1.91792 0.00001 0.00000 0.00083 0.00083 1.91875 D75 -2.59297 0.00001 0.00000 0.00115 0.00115 -2.59182 D76 -0.00016 0.00001 0.00000 0.00085 0.00085 0.00069 D77 2.16079 0.00000 0.00000 -0.00061 -0.00061 2.16018 D78 0.18714 -0.00001 0.00000 -0.00041 -0.00041 0.18672 D79 -2.47134 0.00000 0.00000 -0.00076 -0.00076 -2.47210 D80 -2.16024 0.00000 0.00000 -0.00097 -0.00097 -2.16121 D81 -0.18692 0.00000 0.00000 -0.00084 -0.00084 -0.18776 D82 2.47242 0.00000 0.00000 -0.00122 -0.00122 2.47120 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002527 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-8.405516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823372 0.705858 1.525042 2 6 0 0.822542 -0.705575 1.524947 3 6 0 1.145155 -1.366304 0.353873 4 6 0 2.153708 -0.779046 -0.611566 5 6 0 2.153190 0.778615 -0.612671 6 6 0 1.146155 1.366486 0.353956 7 1 0 0.356922 1.245680 2.345256 8 1 0 0.355285 -1.244997 2.344968 9 1 0 1.007292 -2.445181 0.301194 10 1 0 3.150795 -1.139557 -0.323384 11 1 0 3.150676 1.140222 -0.327271 12 1 0 1.009276 2.445511 0.301625 13 1 0 1.983713 -1.172727 -1.622706 14 1 0 1.980723 1.170797 -1.623995 15 6 0 -2.540822 -0.000698 0.169665 16 6 0 -0.678538 -0.691185 -0.875782 17 6 0 -0.678945 0.692219 -0.874879 18 1 0 -2.839155 -0.001531 1.221754 19 1 0 -0.350282 -1.345113 -1.672060 20 1 0 -0.351412 1.347317 -1.670497 21 1 0 -3.429670 -0.000161 -0.486024 22 8 0 -1.742583 1.143767 -0.097268 23 8 0 -1.742554 -1.144322 -0.099411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 C 2.401881 1.382771 0.000000 4 C 2.922298 2.518351 1.514637 0.000000 5 C 2.518635 2.922817 2.559496 1.557662 0.000000 6 C 1.382772 2.401954 2.732790 2.559435 1.514622 7 H 1.087076 2.167280 3.377776 4.008834 3.491999 8 H 2.167307 1.087078 2.145476 3.491780 4.009376 9 H 3.385362 2.134932 1.088925 2.218875 3.541341 10 H 3.498447 3.004236 2.129011 1.098726 2.181350 11 H 3.006007 3.501127 3.281577 2.181366 1.098722 12 H 2.134877 3.385370 3.814594 3.541385 2.218787 13 H 3.844969 3.387369 2.155810 1.098311 2.203776 14 H 3.387043 3.844216 3.323706 2.203821 1.098330 15 C 3.695141 3.694030 3.935128 4.822319 4.822150 16 C 3.157756 2.831422 2.300803 2.845901 3.201286 17 C 2.831389 3.157128 3.012423 3.202793 2.845560 18 H 3.742524 3.741072 4.300063 5.375339 5.375616 19 H 3.975602 3.464878 2.518171 2.777598 3.449623 20 H 3.464543 3.975349 3.701557 3.452302 2.777670 21 H 4.757228 4.756355 4.847761 5.638841 5.638338 22 O 3.067211 3.554084 3.852663 4.375249 3.946648 23 O 3.556120 3.067695 2.931485 3.946718 4.374694 6 7 8 9 10 6 C 0.000000 7 H 2.145404 0.000000 8 H 3.377788 2.490678 0.000000 9 H 3.814561 4.268913 2.458163 0.000000 10 H 3.279882 4.540564 3.866018 2.586380 0.000000 11 H 2.129171 3.867633 4.543604 4.224237 2.279782 12 H 1.088930 2.457964 4.268818 4.890692 4.222494 13 H 3.325101 4.923399 4.289456 2.504781 1.746831 14 H 2.155711 4.289207 4.922477 4.210608 2.897998 15 C 3.936617 3.831915 3.829838 4.310673 5.825341 16 C 3.012603 3.898552 3.427642 2.702554 3.894866 17 C 2.301231 3.427624 3.897416 3.750976 4.280942 18 H 4.302004 3.610083 3.607251 4.649086 6.289837 19 H 3.700924 4.832305 4.079750 2.635695 3.757489 20 H 2.518231 4.079012 4.831508 4.485162 4.501635 21 H 4.848862 4.889432 4.887741 5.126837 6.680359 22 O 2.932238 3.222458 4.008960 4.538847 5.404614 23 O 3.854133 4.012019 3.222739 3.068284 4.898474 11 12 13 14 15 11 H 0.000000 12 H 2.585514 0.000000 13 H 2.896495 4.212389 0.000000 14 H 1.746775 2.505318 2.343526 0.000000 15 C 5.825959 4.313299 5.005762 5.003397 0.000000 16 C 4.279930 3.751516 2.806663 3.331437 2.244511 17 C 3.894430 2.703384 3.335719 2.804291 2.244502 18 H 6.291355 4.652427 5.720376 5.718729 1.093570 19 H 4.499117 4.484714 2.340873 3.430116 3.161940 20 H 3.756564 2.635673 3.435944 2.339268 3.161780 21 H 6.680317 5.128932 5.654349 5.651413 1.104526 22 O 4.898664 3.070242 4.645254 4.024256 1.420647 23 O 5.405068 4.540958 4.025705 4.641866 1.420390 16 17 18 19 20 16 C 0.000000 17 C 1.383405 0.000000 18 H 3.089262 3.089282 0.000000 19 H 1.081403 2.212293 4.046463 0.000000 20 H 2.212256 1.081406 4.046402 2.692430 0.000000 21 H 2.863241 2.863055 1.806990 3.563454 3.562912 22 O 2.259497 1.392803 2.062521 3.257759 2.109938 23 O 1.392915 2.259535 2.062517 2.109968 3.257583 21 22 23 21 H 0.000000 22 O 2.075081 0.000000 23 O 2.074833 2.288089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.814039 0.706828 1.466252 2 6 0 0.812959 -0.704604 1.467229 3 6 0 1.102070 -1.366260 0.287957 4 6 0 2.082903 -0.779911 -0.706169 5 6 0 2.082627 0.777749 -0.708415 6 6 0 1.103551 1.366530 0.285983 7 1 0 0.371164 1.247345 2.298981 8 1 0 0.369083 -1.243331 2.300588 9 1 0 0.962578 -2.445148 0.240014 10 1 0 3.087709 -1.140405 -0.446152 11 1 0 3.087879 1.139370 -0.451725 12 1 0 0.965430 2.445542 0.236759 13 1 0 1.884193 -1.174304 -1.711781 14 1 0 1.881578 1.169219 -1.714725 15 6 0 -2.587412 -0.000067 0.207482 16 6 0 -0.755689 -0.691690 -0.889915 17 6 0 -0.755828 0.691715 -0.890027 18 1 0 -2.855747 -0.000066 1.267619 19 1 0 -0.450292 -1.346269 -1.694708 20 1 0 -0.450906 1.346162 -1.695112 21 1 0 -3.494521 0.000160 -0.422700 22 8 0 -1.796875 1.144044 -0.082860 23 8 0 -1.797307 -1.144045 -0.083305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534374 0.9991068 0.9274726 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1525227746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 0.000003 0.000039 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586480 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0093 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 -0.000002358 -0.000000265 -0.000002047 2 6 0.000006207 0.000000818 0.000002454 3 6 -0.000003690 0.000002344 -0.000009159 4 6 0.000001355 -0.000001363 -0.000000308 5 6 -0.000000233 -0.000003585 -0.000001915 6 6 0.000003670 0.000000825 0.000005425 7 1 0.000002705 0.000001497 0.000000840 8 1 0.000002301 0.000000814 0.000000052 9 1 0.000002568 -0.000000110 0.000002193 10 1 0.000000484 -0.000000241 -0.000003672 11 1 0.000000129 -0.000002408 0.000001394 12 1 -0.000005374 -0.000000712 -0.000004895 13 1 -0.000002670 0.000001040 -0.000001260 14 1 0.000001622 0.000001337 -0.000000816 15 6 -0.000002239 0.000081777 0.000002314 16 6 -0.000018462 0.000004549 0.000016306 17 6 0.000021268 0.000001188 -0.000013711 18 1 0.000000698 -0.000007537 0.000001004 19 1 -0.000010364 0.000002747 -0.000004166 20 1 0.000010180 0.000005045 0.000007366 21 1 -0.000002202 0.000010620 0.000002415 22 8 -0.000051052 -0.000049169 -0.000000681 23 8 0.000045459 -0.000049211 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081777 RMS 0.000016293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051249 RMS 0.000006621 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03817 -0.00106 0.00219 0.00354 0.00505 Eigenvalues --- 0.01347 0.01444 0.01500 0.01614 0.02303 Eigenvalues --- 0.02431 0.02538 0.02817 0.03195 0.03539 Eigenvalues --- 0.03627 0.04080 0.04362 0.04657 0.05124 Eigenvalues --- 0.05192 0.05469 0.06433 0.07203 0.07459 Eigenvalues --- 0.07505 0.07953 0.08525 0.09063 0.09571 Eigenvalues --- 0.09604 0.10309 0.10658 0.10978 0.11808 Eigenvalues --- 0.11868 0.12636 0.14567 0.18601 0.18915 Eigenvalues --- 0.23132 0.25488 0.25809 0.25892 0.28661 Eigenvalues --- 0.29148 0.29885 0.30415 0.31510 0.31898 Eigenvalues --- 0.31932 0.32789 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38106 0.38792 0.39408 Eigenvalues --- 0.41532 0.41579 0.43843 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56492 -0.56140 0.17527 -0.17483 -0.15355 D79 R21 D5 D11 D69 1 0.15250 0.12132 -0.11682 0.11536 0.11475 RFO step: Lambda0=4.893037364D-12 Lambda=-1.05686900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06722903 RMS(Int)= 0.00249036 Iteration 2 RMS(Cart)= 0.00316855 RMS(Int)= 0.00065722 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00065721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00025 0.00040 2.66762 R2 2.61306 0.00000 0.00000 0.00032 0.00036 2.61342 R3 2.05428 0.00000 0.00000 0.00012 0.00012 2.05440 R4 2.61306 0.00000 0.00000 -0.00095 -0.00084 2.61222 R5 2.05428 0.00000 0.00000 0.00007 0.00007 2.05435 R6 2.86225 0.00000 0.00000 0.00048 0.00053 2.86278 R7 2.05777 0.00000 0.00000 0.00049 0.00049 2.05826 R8 4.34789 0.00000 0.00000 0.01199 0.01190 4.35979 R9 2.94355 0.00000 0.00000 0.00084 0.00100 2.94456 R10 2.07629 0.00000 0.00000 -0.00034 -0.00034 2.07595 R11 2.07551 0.00000 0.00000 0.00149 0.00149 2.07700 R12 2.86222 0.00000 0.00000 -0.00090 -0.00082 2.86140 R13 2.07628 0.00000 0.00000 0.00031 0.00031 2.07660 R14 2.07554 0.00000 0.00000 -0.00140 -0.00140 2.07415 R15 2.05778 0.00000 0.00000 -0.00052 -0.00052 2.05726 R16 4.34870 0.00000 0.00000 -0.00464 -0.00474 4.34396 R17 2.06655 0.00000 0.00000 0.00040 0.00040 2.06695 R18 2.08725 0.00000 0.00000 -0.00056 -0.00056 2.08669 R19 2.68463 -0.00005 0.00000 0.02339 0.02379 2.70842 R20 2.68415 0.00005 0.00000 -0.02212 -0.02168 2.66246 R21 2.61426 0.00000 0.00000 -0.00091 -0.00175 2.61251 R22 2.04356 0.00000 0.00000 -0.00053 -0.00053 2.04302 R23 2.63223 -0.00001 0.00000 0.00075 0.00064 2.63287 R24 2.04356 0.00000 0.00000 0.00010 0.00010 2.04366 R25 2.63202 0.00002 0.00000 -0.00361 -0.00383 2.62818 A1 2.06899 0.00000 0.00000 -0.00051 -0.00128 2.06771 A2 2.09022 0.00000 0.00000 -0.00066 -0.00033 2.08989 A3 2.09662 0.00000 0.00000 0.00315 0.00351 2.10013 A4 2.06889 0.00000 0.00000 0.00014 -0.00057 2.06831 A5 2.09026 0.00000 0.00000 0.00102 0.00133 2.09160 A6 2.09674 0.00000 0.00000 -0.00273 -0.00239 2.09435 A7 2.10588 0.00000 0.00000 0.01530 0.01425 2.12013 A8 2.07699 0.00000 0.00000 0.00170 0.00170 2.07869 A9 1.69863 0.00000 0.00000 -0.00927 -0.00892 1.68971 A10 2.02374 0.00000 0.00000 -0.00700 -0.00623 2.01750 A11 1.64423 0.00000 0.00000 -0.02082 -0.02158 1.62264 A12 1.73606 0.00000 0.00000 0.00627 0.00666 1.74273 A13 1.96921 0.00000 0.00000 0.00098 -0.00232 1.96688 A14 1.88586 0.00000 0.00000 0.00699 0.00802 1.89388 A15 1.92280 0.00000 0.00000 -0.00696 -0.00593 1.91687 A16 1.90562 0.00000 0.00000 0.00110 0.00217 1.90780 A17 1.93664 0.00000 0.00000 0.00234 0.00321 1.93985 A18 1.83829 0.00000 0.00000 -0.00459 -0.00509 1.83321 A19 1.96915 0.00000 0.00000 -0.00143 -0.00481 1.96433 A20 1.90565 0.00000 0.00000 -0.00021 0.00081 1.90645 A21 1.93668 0.00000 0.00000 -0.00143 -0.00047 1.93621 A22 1.88609 0.00000 0.00000 -0.00725 -0.00633 1.87976 A23 1.92266 0.00000 0.00000 0.00694 0.00810 1.93076 A24 1.83819 0.00000 0.00000 0.00347 0.00296 1.84116 A25 2.10629 0.00000 0.00000 -0.01549 -0.01657 2.08972 A26 2.07689 0.00000 0.00000 -0.00068 -0.00065 2.07625 A27 1.69827 0.00000 0.00000 0.01546 0.01577 1.71404 A28 2.02362 0.00000 0.00000 0.00615 0.00692 2.03054 A29 1.64366 0.00000 0.00000 0.01712 0.01649 1.66015 A30 1.73654 0.00000 0.00000 -0.00899 -0.00861 1.72792 A31 1.93006 0.00000 0.00000 -0.00120 -0.00123 1.92883 A32 1.91205 0.00001 0.00000 -0.00983 -0.00991 1.90214 A33 1.91236 -0.00001 0.00000 0.00909 0.00892 1.92128 A34 1.91796 -0.00001 0.00000 -0.00033 -0.00017 1.91779 A35 1.91792 0.00001 0.00000 -0.00002 0.00022 1.91815 A36 1.87260 0.00000 0.00000 0.00239 0.00222 1.87482 A37 1.86848 0.00000 0.00000 -0.00037 -0.00213 1.86635 A38 1.54629 0.00000 0.00000 -0.02749 -0.02655 1.51973 A39 1.78455 0.00000 0.00000 0.03333 0.03422 1.81877 A40 2.22090 0.00000 0.00000 0.01059 0.01019 2.23109 A41 1.90152 0.00001 0.00000 -0.00930 -0.00913 1.89239 A42 2.03260 0.00000 0.00000 -0.00135 -0.00101 2.03159 A43 1.86828 0.00000 0.00000 -0.00007 -0.00181 1.86647 A44 1.54596 -0.00001 0.00000 0.02152 0.02225 1.56821 A45 1.78497 0.00001 0.00000 -0.02019 -0.01895 1.76602 A46 2.22083 0.00001 0.00000 -0.01095 -0.01114 2.20969 A47 1.90159 -0.00001 0.00000 0.01200 0.01206 1.91364 A48 2.03271 0.00000 0.00000 -0.00405 -0.00388 2.02883 A49 1.84712 0.00001 0.00000 -0.00571 -0.00672 1.84040 A50 1.84727 -0.00001 0.00000 0.01316 0.01254 1.85981 D1 0.00050 0.00000 0.00000 -0.03401 -0.03399 -0.03349 D2 -2.89261 0.00000 0.00000 -0.02662 -0.02649 -2.91910 D3 2.89333 0.00000 0.00000 -0.02471 -0.02482 2.86851 D4 0.00022 0.00000 0.00000 -0.01732 -0.01732 -0.01710 D5 -0.58078 0.00000 0.00000 -0.01528 -0.01483 -0.59561 D6 2.98717 0.00000 0.00000 0.00976 0.00966 2.99683 D7 1.15210 0.00000 0.00000 0.01112 0.01038 1.16248 D8 2.81051 0.00000 0.00000 -0.02405 -0.02348 2.78703 D9 0.09528 0.00000 0.00000 0.00099 0.00100 0.09628 D10 -1.73979 0.00000 0.00000 0.00235 0.00172 -1.73807 D11 0.58106 0.00000 0.00000 -0.01261 -0.01306 0.56800 D12 -2.98739 0.00000 0.00000 0.01212 0.01220 -2.97519 D13 -1.15263 0.00000 0.00000 0.01434 0.01509 -1.13754 D14 -2.80996 0.00000 0.00000 -0.01947 -0.02003 -2.82999 D15 -0.09523 0.00000 0.00000 0.00525 0.00523 -0.09000 D16 1.73953 0.00000 0.00000 0.00747 0.00812 1.74765 D17 -0.55193 0.00000 0.00000 0.10987 0.10988 -0.44205 D18 1.55658 0.00000 0.00000 0.11665 0.11666 1.67323 D19 -2.72691 0.00000 0.00000 0.11140 0.11189 -2.61502 D20 3.00413 0.00000 0.00000 0.08404 0.08381 3.08794 D21 -1.17055 0.00000 0.00000 0.09082 0.09059 -1.07996 D22 0.82915 0.00000 0.00000 0.08557 0.08582 0.91497 D23 1.21228 0.00000 0.00000 0.08899 0.08837 1.30065 D24 -2.96240 0.00000 0.00000 0.09578 0.09515 -2.86725 D25 -0.96270 0.00000 0.00000 0.09053 0.09038 -0.87232 D26 0.99558 0.00000 0.00000 0.07726 0.07741 1.07299 D27 -3.04067 0.00000 0.00000 0.07821 0.07823 -2.96244 D28 -1.00225 0.00000 0.00000 0.07322 0.07329 -0.92896 D29 -1.12787 0.00000 0.00000 0.06725 0.06824 -1.05964 D30 1.11907 0.00000 0.00000 0.06820 0.06905 1.18812 D31 -3.12571 0.00000 0.00000 0.06321 0.06412 -3.06159 D32 3.10976 0.00000 0.00000 0.07808 0.07840 -3.09503 D33 -0.92649 0.00000 0.00000 0.07904 0.07922 -0.84727 D34 1.11192 0.00000 0.00000 0.07404 0.07428 1.18620 D35 0.00199 0.00000 0.00000 -0.14836 -0.14819 -0.14620 D36 2.09947 0.00000 0.00000 -0.15860 -0.15871 1.94076 D37 -2.16521 0.00000 0.00000 -0.15533 -0.15490 -2.32011 D38 -2.09520 0.00000 0.00000 -0.15859 -0.15833 -2.25354 D39 0.00227 0.00000 0.00000 -0.16883 -0.16885 -0.16658 D40 2.02078 0.00000 0.00000 -0.16556 -0.16504 1.85574 D41 2.16939 0.00000 0.00000 -0.15500 -0.15528 2.01411 D42 -2.01632 0.00000 0.00000 -0.16524 -0.16580 -2.18212 D43 0.00219 0.00000 0.00000 -0.16197 -0.16199 -0.15980 D44 0.54895 0.00000 0.00000 0.11231 0.11217 0.66112 D45 -3.00662 0.00000 0.00000 0.08662 0.08673 -2.91989 D46 -1.21455 0.00000 0.00000 0.08644 0.08693 -1.12762 D47 -1.55971 0.00000 0.00000 0.11845 0.11844 -1.44127 D48 1.16790 0.00000 0.00000 0.09275 0.09301 1.26090 D49 2.95997 0.00000 0.00000 0.09258 0.09320 3.05317 D50 2.72384 0.00000 0.00000 0.11468 0.11418 2.83802 D51 -0.83173 0.00000 0.00000 0.08899 0.08875 -0.74299 D52 0.96034 0.00000 0.00000 0.08881 0.08895 1.04928 D53 -0.99747 0.00000 0.00000 0.07940 0.07925 -0.91822 D54 3.03902 0.00000 0.00000 0.08308 0.08313 3.12215 D55 1.00054 0.00000 0.00000 0.08392 0.08378 1.08432 D56 1.12624 0.00000 0.00000 0.06948 0.06853 1.19476 D57 -1.12046 0.00000 0.00000 0.07316 0.07240 -1.04805 D58 3.12425 0.00000 0.00000 0.07400 0.07305 -3.08588 D59 -3.11156 0.00000 0.00000 0.07815 0.07784 -3.03372 D60 0.92493 0.00000 0.00000 0.08183 0.08172 1.00665 D61 -1.11355 0.00000 0.00000 0.08267 0.08237 -1.03118 D62 2.37646 -0.00001 0.00000 -0.03946 -0.03934 2.33711 D63 -1.78290 -0.00001 0.00000 -0.04749 -0.04729 -1.83019 D64 0.30176 0.00000 0.00000 -0.04629 -0.04580 0.25596 D65 -2.37586 0.00000 0.00000 0.02753 0.02754 -2.34832 D66 1.78333 -0.00001 0.00000 0.02318 0.02313 1.80645 D67 -0.30136 0.00000 0.00000 0.02217 0.02189 -0.27947 D68 0.00110 0.00000 0.00000 -0.08763 -0.08749 -0.08639 D69 1.77371 -0.00001 0.00000 -0.06397 -0.06453 1.70919 D70 -1.91697 -0.00001 0.00000 -0.06980 -0.07022 -1.98719 D71 -1.77216 0.00000 0.00000 -0.05542 -0.05473 -1.82690 D72 0.00045 0.00000 0.00000 -0.03176 -0.03177 -0.03132 D73 2.59296 -0.00001 0.00000 -0.03759 -0.03746 2.55549 D74 1.91875 0.00000 0.00000 -0.05370 -0.05333 1.86542 D75 -2.59182 -0.00001 0.00000 -0.03004 -0.03036 -2.62218 D76 0.00069 -0.00001 0.00000 -0.03587 -0.03606 -0.03537 D77 2.16018 0.00000 0.00000 0.02091 0.01940 2.17958 D78 0.18672 0.00000 0.00000 0.00936 0.00940 0.19612 D79 -2.47210 0.00000 0.00000 0.00626 0.00625 -2.46585 D80 -2.16121 0.00000 0.00000 0.05639 0.05767 -2.10355 D81 -0.18776 0.00000 0.00000 0.05150 0.05127 -0.13649 D82 2.47120 0.00000 0.00000 0.04320 0.04296 2.51416 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.281033 0.001800 NO RMS Displacement 0.067316 0.001200 NO Predicted change in Energy=-2.980395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794846 0.690269 1.525261 2 6 0 0.852288 -0.720205 1.528081 3 6 0 1.180299 -1.369454 0.352619 4 6 0 2.130659 -0.752641 -0.653033 5 6 0 2.170825 0.802643 -0.566747 6 6 0 1.108647 1.360540 0.356995 7 1 0 0.301136 1.211569 2.341577 8 1 0 0.417026 -1.277650 2.353685 9 1 0 1.075928 -2.452280 0.298639 10 1 0 3.137681 -1.152608 -0.472100 11 1 0 3.149612 1.118537 -0.179781 12 1 0 0.936853 2.434191 0.302836 13 1 0 1.869043 -1.086861 -1.666875 14 1 0 2.090818 1.253009 -1.564481 15 6 0 -2.538707 0.041171 0.167890 16 6 0 -0.687812 -0.732807 -0.842186 17 6 0 -0.666605 0.647463 -0.917418 18 1 0 -2.812068 0.129961 1.223233 19 1 0 -0.379054 -1.442845 -1.596729 20 1 0 -0.307399 1.242705 -1.745798 21 1 0 -3.443341 -0.002372 -0.463826 22 8 0 -1.738979 1.171148 -0.203258 23 8 0 -1.756851 -1.113409 -0.033819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411646 0.000000 3 C 2.401275 1.382326 0.000000 4 C 2.934510 2.528348 1.514919 0.000000 5 C 2.506481 2.906185 2.558199 1.558194 0.000000 6 C 1.382960 2.401387 2.730937 2.555425 1.514190 7 H 1.087140 2.167324 3.374990 4.021562 3.481566 8 H 2.168350 1.087115 2.143660 3.500360 3.991535 9 H 3.385148 2.135797 1.089183 2.215155 3.541500 10 H 3.588109 3.067689 2.135071 1.098546 2.183295 11 H 2.938623 3.402273 3.217413 2.182553 1.098888 12 H 2.134421 3.385054 3.811753 3.534792 2.222793 13 H 3.808126 3.372829 2.152344 1.099101 2.207166 14 H 3.397459 3.871882 3.373667 2.203397 1.097591 15 C 3.657371 3.732113 3.981833 4.806978 4.826928 16 C 3.135000 2.826700 2.307101 2.824881 3.256575 17 C 2.846814 3.187164 3.015294 3.139248 2.863226 18 H 3.662649 3.774019 4.352609 5.360029 5.337205 19 H 3.959172 3.435528 2.497383 2.768683 3.550348 20 H 3.495706 3.989508 3.666057 3.334617 2.779462 21 H 4.732700 4.789093 4.890147 5.627449 5.672522 22 O 3.104721 3.645465 3.909710 4.344808 3.943918 23 O 3.492154 3.066227 2.973506 3.953013 4.402489 6 7 8 9 10 6 C 0.000000 7 H 2.147750 0.000000 8 H 3.380112 2.491945 0.000000 9 H 3.813407 4.265874 2.457055 0.000000 10 H 3.334710 4.642424 3.924622 2.556172 0.000000 11 H 2.124202 3.805222 4.430259 4.156897 2.289911 12 H 1.088657 2.460774 4.272466 4.888452 4.278937 13 H 3.265581 4.879426 4.278978 2.521240 1.743919 14 H 2.160624 4.296739 4.955587 4.269706 2.841868 15 C 3.883257 3.762905 3.905553 4.393175 5.835759 16 C 3.007889 3.859399 3.425071 2.714562 3.866212 17 C 2.298723 3.446126 3.947205 3.758141 4.232157 18 H 4.199607 3.480317 3.699505 4.758083 6.318121 19 H 3.726829 4.797794 4.033212 2.593907 3.703573 20 H 2.537875 4.132543 4.866492 4.443674 4.385021 21 H 4.822019 4.833740 4.946426 5.196845 6.680790 22 O 2.908389 3.261884 4.145229 4.615716 5.408690 23 O 3.805815 3.909390 3.233092 3.150831 4.914272 11 12 13 14 15 11 H 0.000000 12 H 2.619192 0.000000 13 H 2.952133 4.140839 0.000000 14 H 1.748291 2.492730 2.352586 0.000000 15 C 5.799877 4.221880 4.905821 5.089417 0.000000 16 C 4.311853 3.739049 2.709792 3.490839 2.246132 17 C 3.915295 2.693046 3.162131 2.896336 2.247276 18 H 6.203818 4.495666 5.634375 5.750729 1.093782 19 H 4.584747 4.513465 2.277188 3.656356 3.159159 20 H 3.797203 2.676696 3.189044 2.405083 3.175630 21 H 6.693590 5.070572 5.553815 5.780514 1.104229 22 O 4.888930 3.001914 4.500955 4.065338 1.433235 23 O 5.392241 4.467084 3.976768 4.769425 1.408915 16 17 18 19 20 16 C 0.000000 17 C 1.382481 0.000000 18 H 3.085901 3.074606 0.000000 19 H 1.081120 2.216650 4.042952 0.000000 20 H 2.205420 1.081461 4.040633 2.690639 0.000000 21 H 2.875697 2.887610 1.806152 3.570474 3.609405 22 O 2.266765 1.390775 2.066511 3.259465 2.105700 23 O 1.393255 2.251677 2.059037 2.109393 3.253161 21 22 23 21 H 0.000000 22 O 2.085640 0.000000 23 O 2.064839 2.290901 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.787042 0.606931 1.505970 2 6 0 0.858183 -0.800504 1.423432 3 6 0 1.153120 -1.375621 0.201516 4 6 0 2.063446 -0.689714 -0.796390 5 6 0 2.091422 0.858162 -0.619570 6 6 0 1.055258 1.348369 0.369788 7 1 0 0.315780 1.073532 2.367404 8 1 0 0.456074 -1.410573 2.228381 9 1 0 1.057485 -2.454536 0.086988 10 1 0 3.079756 -1.087904 -0.672453 11 1 0 3.079455 1.162096 -0.246783 12 1 0 0.871381 2.421279 0.384907 13 1 0 1.771447 -0.966728 -1.819143 14 1 0 1.973874 1.365484 -1.585754 15 6 0 -2.583442 0.000121 0.222234 16 6 0 -0.759822 -0.691536 -0.891826 17 6 0 -0.754481 0.690922 -0.885892 18 1 0 -2.822344 0.023489 1.289351 19 1 0 -0.469518 -1.352319 -1.696754 20 1 0 -0.428840 1.338001 -1.688889 21 1 0 -3.508153 -0.016691 -0.381049 22 8 0 -1.807485 1.159191 -0.107328 23 8 0 -1.797610 -1.131430 -0.072895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509100 0.9977926 0.9272620 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0083274869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.025904 -0.001258 -0.004588 Ang= -3.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490194289 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0093 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 -0.000370726 0.000008178 -0.000037461 2 6 0.000048777 0.000238227 0.000059446 3 6 0.000045002 -0.000566418 -0.000241913 4 6 0.000279087 0.000507291 -0.000088896 5 6 -0.000178077 -0.001078148 -0.000280297 6 6 0.000337848 0.000546290 0.000482433 7 1 -0.000079282 0.000032777 -0.000007236 8 1 -0.000016088 0.000057729 -0.000034313 9 1 -0.000041172 0.000011488 0.000363189 10 1 0.000087039 0.000287789 0.000336041 11 1 0.000127516 -0.000248150 -0.000034835 12 1 0.000025761 0.000033574 -0.000199611 13 1 0.000163146 0.000179602 -0.000139593 14 1 -0.000263417 -0.000215998 -0.000085244 15 6 -0.000437921 0.008022956 -0.000279524 16 6 -0.001956132 0.000323642 0.000463081 17 6 0.001707631 0.000968863 -0.001502760 18 1 -0.000131794 -0.000674774 0.000104310 19 1 -0.000007357 0.000393501 -0.000170003 20 1 0.000080350 0.000467162 0.000225899 21 1 0.000011827 0.001139565 -0.000143480 22 8 -0.003408924 -0.005156863 0.001096404 23 8 0.003976904 -0.005278282 0.000114359 ------------------------------------------------------------------- Cartesian Forces: Max 0.008022956 RMS 0.001540655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312410 RMS 0.000637213 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03817 0.00050 0.00223 0.00355 0.00503 Eigenvalues --- 0.01346 0.01444 0.01500 0.01614 0.02303 Eigenvalues --- 0.02432 0.02541 0.02817 0.03195 0.03536 Eigenvalues --- 0.03623 0.04078 0.04362 0.04667 0.05123 Eigenvalues --- 0.05191 0.05468 0.06431 0.07199 0.07458 Eigenvalues --- 0.07505 0.07954 0.08524 0.09052 0.09569 Eigenvalues --- 0.09707 0.10314 0.10657 0.10995 0.11805 Eigenvalues --- 0.11867 0.12644 0.14553 0.18558 0.18910 Eigenvalues --- 0.23321 0.25478 0.25836 0.25880 0.28634 Eigenvalues --- 0.29281 0.29885 0.30412 0.31506 0.31902 Eigenvalues --- 0.31937 0.32789 0.34012 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38133 0.38793 0.39427 Eigenvalues --- 0.41507 0.41585 0.43836 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56461 -0.56164 -0.17521 0.17481 -0.15494 D79 R21 D11 D71 D5 1 0.15122 0.12133 0.11674 -0.11562 -0.11539 RFO step: Lambda0=1.339300407D-06 Lambda=-6.45482329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03326881 RMS(Int)= 0.00064050 Iteration 2 RMS(Cart)= 0.00078987 RMS(Int)= 0.00015289 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00015289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66762 -0.00003 0.00000 -0.00047 -0.00051 2.66712 R2 2.61342 0.00000 0.00000 0.00089 0.00085 2.61426 R3 2.05440 0.00005 0.00000 -0.00016 -0.00016 2.05424 R4 2.61222 0.00017 0.00000 0.00025 0.00026 2.61248 R5 2.05435 -0.00005 0.00000 0.00003 0.00003 2.05438 R6 2.86278 0.00030 0.00000 -0.00067 -0.00064 2.86214 R7 2.05826 -0.00002 0.00000 -0.00038 -0.00038 2.05788 R8 4.35979 0.00034 0.00000 0.01255 0.01251 4.37230 R9 2.94456 -0.00085 0.00000 -0.00229 -0.00217 2.94239 R10 2.07595 0.00003 0.00000 0.00024 0.00024 2.07619 R11 2.07700 0.00004 0.00000 -0.00064 -0.00064 2.07636 R12 2.86140 0.00033 0.00000 0.00130 0.00136 2.86277 R13 2.07660 0.00003 0.00000 -0.00019 -0.00019 2.07641 R14 2.07415 0.00001 0.00000 0.00060 0.00060 2.07474 R15 2.05726 0.00004 0.00000 0.00034 0.00034 2.05760 R16 4.34396 -0.00013 0.00000 -0.02038 -0.02039 4.32357 R17 2.06695 0.00008 0.00000 -0.00029 -0.00029 2.06665 R18 2.08669 0.00003 0.00000 0.00045 0.00045 2.08714 R19 2.70842 -0.00460 0.00000 -0.02882 -0.02874 2.67968 R20 2.66246 0.00531 0.00000 0.02769 0.02775 2.69021 R21 2.61251 0.00027 0.00000 0.00214 0.00196 2.61447 R22 2.04302 -0.00014 0.00000 0.00004 0.00004 2.04306 R23 2.63287 -0.00043 0.00000 -0.00421 -0.00423 2.62864 R24 2.04366 0.00011 0.00000 0.00023 0.00023 2.04390 R25 2.62818 0.00068 0.00000 0.00696 0.00692 2.63511 A1 2.06771 0.00001 0.00000 -0.00110 -0.00126 2.06645 A2 2.08989 0.00003 0.00000 0.00063 0.00068 2.09058 A3 2.10013 -0.00004 0.00000 -0.00097 -0.00090 2.09923 A4 2.06831 0.00004 0.00000 0.00286 0.00274 2.07105 A5 2.09160 -0.00004 0.00000 -0.00146 -0.00143 2.09017 A6 2.09435 0.00001 0.00000 0.00003 0.00008 2.09443 A7 2.12013 -0.00014 0.00000 -0.00549 -0.00563 2.11449 A8 2.07869 -0.00001 0.00000 -0.00167 -0.00171 2.07698 A9 1.68971 -0.00018 0.00000 0.00008 0.00015 1.68986 A10 2.01750 0.00014 0.00000 0.00452 0.00471 2.02221 A11 1.62264 0.00015 0.00000 0.00751 0.00726 1.62990 A12 1.74273 0.00009 0.00000 -0.00078 -0.00066 1.74206 A13 1.96688 0.00008 0.00000 0.00172 0.00109 1.96797 A14 1.89388 0.00006 0.00000 -0.00275 -0.00254 1.89134 A15 1.91687 0.00010 0.00000 0.00277 0.00296 1.91982 A16 1.90780 -0.00017 0.00000 -0.00202 -0.00183 1.90597 A17 1.93985 -0.00018 0.00000 -0.00275 -0.00257 1.93728 A18 1.83321 0.00011 0.00000 0.00305 0.00295 1.83616 A19 1.96433 0.00023 0.00000 0.00498 0.00438 1.96872 A20 1.90645 -0.00027 0.00000 -0.00214 -0.00196 1.90449 A21 1.93621 -0.00015 0.00000 -0.00030 -0.00012 1.93609 A22 1.87976 0.00001 0.00000 0.00124 0.00140 1.88116 A23 1.93076 0.00002 0.00000 -0.00412 -0.00391 1.92685 A24 1.84116 0.00015 0.00000 0.00006 -0.00003 1.84112 A25 2.08972 -0.00011 0.00000 0.00607 0.00589 2.09561 A26 2.07625 -0.00003 0.00000 0.00096 0.00095 2.07720 A27 1.71404 -0.00009 0.00000 -0.00593 -0.00587 1.70817 A28 2.03054 0.00021 0.00000 -0.00447 -0.00428 2.02625 A29 1.66015 -0.00002 0.00000 -0.00192 -0.00208 1.65806 A30 1.72792 -0.00004 0.00000 0.00215 0.00224 1.73017 A31 1.92883 -0.00004 0.00000 0.00083 0.00079 1.92962 A32 1.90214 0.00069 0.00000 0.01400 0.01400 1.91614 A33 1.92128 -0.00051 0.00000 -0.01276 -0.01281 1.90846 A34 1.91779 -0.00099 0.00000 -0.00040 -0.00035 1.91744 A35 1.91815 0.00103 0.00000 0.00023 0.00034 1.91849 A36 1.87482 -0.00020 0.00000 -0.00186 -0.00200 1.87282 A37 1.86635 -0.00016 0.00000 -0.00424 -0.00464 1.86171 A38 1.51973 0.00023 0.00000 0.01025 0.01049 1.53023 A39 1.81877 -0.00039 0.00000 -0.02152 -0.02136 1.79741 A40 2.23109 -0.00036 0.00000 -0.00651 -0.00667 2.22442 A41 1.89239 0.00055 0.00000 0.01018 0.01024 1.90263 A42 2.03159 -0.00008 0.00000 0.00287 0.00295 2.03454 A43 1.86647 0.00011 0.00000 0.00821 0.00774 1.87421 A44 1.56821 -0.00014 0.00000 -0.00705 -0.00690 1.56130 A45 1.76602 0.00011 0.00000 0.00917 0.00961 1.77563 A46 2.20969 0.00034 0.00000 0.00784 0.00778 2.21746 A47 1.91364 -0.00062 0.00000 -0.01285 -0.01283 1.90081 A48 2.02883 0.00027 0.00000 0.00037 0.00036 2.02919 A49 1.84040 0.00155 0.00000 0.00992 0.00959 1.84999 A50 1.85981 -0.00131 0.00000 -0.01298 -0.01315 1.84666 D1 -0.03349 0.00000 0.00000 0.01959 0.01959 -0.01390 D2 -2.91910 -0.00005 0.00000 0.01340 0.01346 -2.90564 D3 2.86851 0.00004 0.00000 0.01282 0.01276 2.88127 D4 -0.01710 -0.00001 0.00000 0.00663 0.00663 -0.01047 D5 -0.59561 0.00021 0.00000 0.00238 0.00243 -0.59318 D6 2.99683 -0.00001 0.00000 -0.00274 -0.00280 2.99403 D7 1.16248 0.00010 0.00000 -0.00194 -0.00214 1.16034 D8 2.78703 0.00015 0.00000 0.00897 0.00907 2.79610 D9 0.09628 -0.00006 0.00000 0.00384 0.00384 0.10013 D10 -1.73807 0.00005 0.00000 0.00465 0.00450 -1.73356 D11 0.56800 -0.00007 0.00000 0.00169 0.00163 0.56963 D12 -2.97519 -0.00009 0.00000 -0.00485 -0.00478 -2.97997 D13 -1.13754 -0.00010 0.00000 -0.00617 -0.00594 -1.14348 D14 -2.82999 -0.00002 0.00000 0.00768 0.00755 -2.82244 D15 -0.09000 -0.00005 0.00000 0.00114 0.00114 -0.08885 D16 1.74765 -0.00005 0.00000 -0.00019 -0.00002 1.74763 D17 -0.44205 -0.00001 0.00000 -0.04422 -0.04419 -0.48623 D18 1.67323 -0.00014 0.00000 -0.04756 -0.04754 1.62569 D19 -2.61502 0.00008 0.00000 -0.04397 -0.04386 -2.65888 D20 3.08794 0.00004 0.00000 -0.03665 -0.03667 3.05127 D21 -1.07996 -0.00008 0.00000 -0.03999 -0.04003 -1.11999 D22 0.91497 0.00013 0.00000 -0.03640 -0.03635 0.87862 D23 1.30065 -0.00016 0.00000 -0.04026 -0.04037 1.26028 D24 -2.86725 -0.00028 0.00000 -0.04360 -0.04373 -2.91098 D25 -0.87232 -0.00006 0.00000 -0.04001 -0.04005 -0.91237 D26 1.07299 0.00010 0.00000 -0.04068 -0.04050 1.03250 D27 -2.96244 -0.00023 0.00000 -0.04476 -0.04475 -3.00719 D28 -0.92896 -0.00028 0.00000 -0.04065 -0.04061 -0.96957 D29 -1.05964 0.00024 0.00000 -0.03642 -0.03606 -1.09570 D30 1.18812 -0.00009 0.00000 -0.04050 -0.04032 1.14780 D31 -3.06159 -0.00014 0.00000 -0.03639 -0.03618 -3.09777 D32 -3.09503 0.00006 0.00000 -0.04259 -0.04240 -3.13743 D33 -0.84727 -0.00028 0.00000 -0.04667 -0.04666 -0.89393 D34 1.18620 -0.00032 0.00000 -0.04256 -0.04252 1.14369 D35 -0.14620 0.00013 0.00000 0.06156 0.06160 -0.08460 D36 1.94076 0.00011 0.00000 0.06484 0.06483 2.00559 D37 -2.32011 0.00005 0.00000 0.06347 0.06356 -2.25655 D38 -2.25354 0.00013 0.00000 0.06531 0.06537 -2.18816 D39 -0.16658 0.00010 0.00000 0.06860 0.06860 -0.09798 D40 1.85574 0.00004 0.00000 0.06723 0.06733 1.92307 D41 2.01411 0.00019 0.00000 0.06438 0.06434 2.07845 D42 -2.18212 0.00017 0.00000 0.06767 0.06757 -2.11455 D43 -0.15980 0.00010 0.00000 0.06630 0.06630 -0.09350 D44 0.66112 -0.00020 0.00000 -0.04515 -0.04517 0.61595 D45 -2.91989 -0.00005 0.00000 -0.03889 -0.03887 -2.95876 D46 -1.12762 -0.00006 0.00000 -0.03837 -0.03829 -1.16591 D47 -1.44127 -0.00001 0.00000 -0.04638 -0.04638 -1.48765 D48 1.26090 0.00014 0.00000 -0.04012 -0.04008 1.22083 D49 3.05317 0.00013 0.00000 -0.03960 -0.03949 3.01368 D50 2.83802 -0.00020 0.00000 -0.04499 -0.04507 2.79296 D51 -0.74299 -0.00005 0.00000 -0.03872 -0.03877 -0.78176 D52 1.04928 -0.00006 0.00000 -0.03821 -0.03819 1.01110 D53 -0.91822 0.00004 0.00000 -0.04162 -0.04173 -0.95995 D54 3.12215 -0.00030 0.00000 -0.04926 -0.04924 3.07291 D55 1.08432 -0.00056 0.00000 -0.04897 -0.04898 1.03534 D56 1.19476 -0.00010 0.00000 -0.03694 -0.03725 1.15751 D57 -1.04805 -0.00043 0.00000 -0.04457 -0.04476 -1.09281 D58 -3.08588 -0.00069 0.00000 -0.04429 -0.04450 -3.13038 D59 -3.03372 0.00011 0.00000 -0.04157 -0.04172 -3.07544 D60 1.00665 -0.00023 0.00000 -0.04921 -0.04923 0.95742 D61 -1.03118 -0.00049 0.00000 -0.04892 -0.04897 -1.08015 D62 2.33711 -0.00029 0.00000 0.02185 0.02188 2.35900 D63 -1.83019 -0.00051 0.00000 0.03147 0.03159 -1.79860 D64 0.25596 0.00005 0.00000 0.03041 0.03062 0.28658 D65 -2.34832 -0.00041 0.00000 -0.02857 -0.02852 -2.37684 D66 1.80645 -0.00071 0.00000 -0.02141 -0.02142 1.78503 D67 -0.27947 0.00002 0.00000 -0.01995 -0.02001 -0.29948 D68 -0.08639 -0.00011 0.00000 0.04454 0.04459 -0.04180 D69 1.70919 -0.00004 0.00000 0.04573 0.04563 1.75481 D70 -1.98719 -0.00002 0.00000 0.03574 0.03559 -1.95160 D71 -1.82690 -0.00013 0.00000 0.03724 0.03738 -1.78952 D72 -0.03132 -0.00006 0.00000 0.03843 0.03842 0.00710 D73 2.55549 -0.00003 0.00000 0.02844 0.02838 2.58388 D74 1.86542 -0.00038 0.00000 0.02244 0.02246 1.88788 D75 -2.62218 -0.00031 0.00000 0.02362 0.02349 -2.59869 D76 -0.03537 -0.00029 0.00000 0.01363 0.01346 -0.02191 D77 2.17958 -0.00026 0.00000 -0.00792 -0.00841 2.17117 D78 0.19612 -0.00012 0.00000 0.00281 0.00276 0.19889 D79 -2.46585 -0.00021 0.00000 -0.00636 -0.00654 -2.47239 D80 -2.10355 -0.00013 0.00000 -0.03741 -0.03712 -2.14067 D81 -0.13649 -0.00018 0.00000 -0.02856 -0.02869 -0.16518 D82 2.51416 -0.00010 0.00000 -0.03416 -0.03427 2.47989 Item Value Threshold Converged? Maximum Force 0.005312 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.138964 0.001800 NO RMS Displacement 0.033228 0.001200 NO Predicted change in Energy=-3.631476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806458 0.699807 1.522944 2 6 0 0.838921 -0.711194 1.526398 3 6 0 1.167931 -1.369767 0.356254 4 6 0 2.142854 -0.767649 -0.634164 5 6 0 2.163401 0.788604 -0.588868 6 6 0 1.122387 1.362344 0.350318 7 1 0 0.323712 1.230771 2.339474 8 1 0 0.389450 -1.259243 2.350700 9 1 0 1.047928 -2.451008 0.307261 10 1 0 3.147676 -1.149119 -0.406352 11 1 0 3.150146 1.125569 -0.242276 12 1 0 0.967399 2.438599 0.293594 13 1 0 1.920311 -1.129137 -1.647615 14 1 0 2.045810 1.211842 -1.595070 15 6 0 -2.540384 0.025252 0.169966 16 6 0 -0.686804 -0.711641 -0.860351 17 6 0 -0.669936 0.671400 -0.892588 18 1 0 -2.832354 0.056424 1.223436 19 1 0 -0.364024 -1.391306 -1.636710 20 1 0 -0.334966 1.300258 -1.706319 21 1 0 -3.433422 0.008738 -0.479697 22 8 0 -1.739996 1.154030 -0.139929 23 8 0 -1.747653 -1.133500 -0.065639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411378 0.000000 3 C 2.403116 1.382463 0.000000 4 C 2.931296 2.524175 1.514579 0.000000 5 C 2.511758 2.911700 2.557887 1.557048 0.000000 6 C 1.383409 2.400642 2.732498 2.558794 1.514912 7 H 1.087055 2.167432 3.377672 4.018144 3.486424 8 H 2.167245 1.087131 2.143843 3.496498 3.997704 9 H 3.385827 2.134697 1.088983 2.217846 3.541528 10 H 3.552747 3.042639 2.132989 1.098674 2.181027 11 H 2.964819 3.441464 3.242548 2.180020 1.098789 12 H 2.135557 3.384894 3.814157 3.538708 2.220730 13 H 3.825983 3.379118 2.153943 1.098764 2.204035 14 H 3.394140 3.859821 3.353065 2.202531 1.097908 15 C 3.672455 3.715099 3.966406 4.817471 4.825363 16 C 3.146762 2.832738 2.313720 2.839236 3.232354 17 C 2.831138 3.168550 3.017237 3.170083 2.851978 18 H 3.707371 3.762882 4.334548 5.374241 5.364523 19 H 3.965627 3.451794 2.513813 2.771008 3.498265 20 H 3.477287 3.984270 3.693499 3.400786 2.784299 21 H 4.739697 4.774477 4.875606 5.632183 5.651950 22 O 3.075044 3.592564 3.882240 4.360463 3.946085 23 O 3.522512 3.066477 2.955409 3.948811 4.389145 6 7 8 9 10 6 C 0.000000 7 H 2.147542 0.000000 8 H 3.378083 2.490907 0.000000 9 H 3.814323 4.267303 2.455512 0.000000 10 H 3.313879 4.601979 3.901445 2.571595 0.000000 11 H 2.125803 3.829521 4.475746 4.184880 2.280599 12 H 1.088835 2.461464 4.270801 4.890289 4.256201 13 H 3.291793 4.900528 4.283338 2.515937 1.745726 14 H 2.158679 4.294953 4.941547 4.246305 2.863790 15 C 3.903362 3.789866 3.871622 4.361960 5.836549 16 C 3.006711 3.877240 3.430603 2.719928 3.885967 17 C 2.287934 3.427311 3.920280 3.760336 4.257331 18 H 4.255319 3.547588 3.658104 4.709903 6.314294 19 H 3.706789 4.812308 4.060123 2.625948 3.728870 20 H 2.521405 4.099649 4.851311 4.476482 4.451758 21 H 4.824580 4.853570 4.922730 5.172248 6.682578 22 O 2.911524 3.226796 4.069602 4.579170 5.409696 23 O 3.826145 3.957890 3.228267 3.112901 4.907196 11 12 13 14 15 11 H 0.000000 12 H 2.602996 0.000000 13 H 2.927657 4.171939 0.000000 14 H 1.748443 2.496989 2.344929 0.000000 15 C 5.810574 4.259585 4.953182 5.055346 0.000000 16 C 4.298784 3.740587 2.755201 3.421517 2.245066 17 C 3.901564 2.685309 3.243667 2.856717 2.246131 18 H 6.251535 4.580119 5.677703 5.751127 1.093627 19 H 4.541861 4.490761 2.299356 3.547593 3.163424 20 H 3.784170 2.644168 3.315370 2.385013 3.163850 21 H 6.681844 5.086200 5.596538 5.719571 1.104469 22 O 4.891295 3.027878 4.569881 4.056243 1.418025 23 O 5.396575 4.501160 3.994574 4.714886 1.423600 16 17 18 19 20 16 C 0.000000 17 C 1.383520 0.000000 18 H 3.087957 3.087363 0.000000 19 H 1.081140 2.214058 4.045864 0.000000 20 H 2.210699 1.081584 4.045681 2.692620 0.000000 21 H 2.864917 2.871664 1.806715 3.566511 3.573941 22 O 2.260299 1.394438 2.063190 3.257666 2.109281 23 O 1.391018 2.258978 2.062574 2.109303 3.257405 21 22 23 21 H 0.000000 22 O 2.072397 0.000000 23 O 2.077972 2.288749 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.794262 0.665569 1.483077 2 6 0 0.835298 -0.744805 1.449166 3 6 0 1.133912 -1.370938 0.253344 4 6 0 2.075822 -0.737057 -0.749128 5 6 0 2.088324 0.817628 -0.664296 6 6 0 1.071781 1.360058 0.319252 7 1 0 0.332410 1.172159 2.326728 8 1 0 0.413424 -1.316824 2.271767 9 1 0 1.019033 -2.451355 0.179970 10 1 0 3.089151 -1.117433 -0.560547 11 1 0 3.082735 1.152269 -0.337957 12 1 0 0.908730 2.436340 0.294856 13 1 0 1.825922 -1.073955 -1.764673 14 1 0 1.938821 1.265704 -1.655396 15 6 0 -2.586588 0.003279 0.211012 16 6 0 -0.759525 -0.694416 -0.891434 17 6 0 -0.751925 0.689079 -0.888440 18 1 0 -2.847816 0.005471 1.272979 19 1 0 -0.455499 -1.351765 -1.694132 20 1 0 -0.444678 1.340833 -1.695063 21 1 0 -3.498123 -0.002624 -0.412624 22 8 0 -1.802406 1.145016 -0.092784 23 8 0 -1.794129 -1.143666 -0.077369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534818 0.9988707 0.9274374 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1375232172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.014640 0.001125 0.001604 Ang= 1.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490527566 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0093 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 -0.000117941 -0.000000295 -0.000108870 2 6 0.000061763 0.000025988 0.000126411 3 6 -0.000083497 0.000000717 -0.000123863 4 6 -0.000035050 -0.000111384 -0.000097722 5 6 0.000004903 0.000009865 0.000051412 6 6 0.000047206 0.000000354 0.000122881 7 1 -0.000006502 0.000003406 -0.000001430 8 1 -0.000020141 0.000013559 -0.000013205 9 1 0.000005709 -0.000009595 0.000048215 10 1 -0.000017014 0.000036604 0.000114036 11 1 0.000015095 0.000088422 -0.000132357 12 1 0.000030562 0.000002624 -0.000018287 13 1 0.000133716 -0.000072109 -0.000004417 14 1 -0.000113539 -0.000048055 -0.000005070 15 6 0.000126175 -0.001481101 -0.000048901 16 6 0.000250662 -0.000106636 -0.000065689 17 6 -0.000290661 -0.000109672 0.000095480 18 1 0.000013291 0.000173017 0.000007304 19 1 -0.000021232 0.000015929 -0.000065422 20 1 0.000015905 -0.000007859 0.000024818 21 1 0.000021808 -0.000293961 0.000000684 22 8 0.000645150 0.000862345 0.000173728 23 8 -0.000666368 0.001007837 -0.000079733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481101 RMS 0.000278977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038303 RMS 0.000123648 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 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 --- -0.03819 -0.00001 0.00220 0.00365 0.00502 Eigenvalues --- 0.01346 0.01443 0.01500 0.01614 0.02304 Eigenvalues --- 0.02436 0.02537 0.02815 0.03195 0.03547 Eigenvalues --- 0.03630 0.04080 0.04362 0.04674 0.05123 Eigenvalues --- 0.05193 0.05469 0.06422 0.07204 0.07458 Eigenvalues --- 0.07506 0.07953 0.08524 0.09058 0.09570 Eigenvalues --- 0.09831 0.10313 0.10658 0.11033 0.11808 Eigenvalues --- 0.11868 0.12643 0.14563 0.18597 0.18914 Eigenvalues --- 0.23421 0.25489 0.25829 0.25874 0.28652 Eigenvalues --- 0.29233 0.29885 0.30414 0.31509 0.31900 Eigenvalues --- 0.31933 0.32789 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38115 0.38793 0.39414 Eigenvalues --- 0.41523 0.41582 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 0.56388 0.56243 -0.17499 0.17496 0.15414 D79 R21 D11 D5 D71 1 -0.15237 -0.12130 -0.11661 0.11559 0.11426 RFO step: Lambda0=2.997026939D-08 Lambda=-3.35192858D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08301588 RMS(Int)= 0.00632058 Iteration 2 RMS(Cart)= 0.00658040 RMS(Int)= 0.00111598 Iteration 3 RMS(Cart)= 0.00004930 RMS(Int)= 0.00111495 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66712 -0.00001 0.00000 0.00032 0.00061 2.66773 R2 2.61426 -0.00006 0.00000 -0.00270 -0.00262 2.61164 R3 2.05424 0.00000 0.00000 -0.00011 -0.00011 2.05413 R4 2.61248 0.00009 0.00000 0.00016 0.00035 2.61283 R5 2.05438 -0.00001 0.00000 -0.00027 -0.00027 2.05411 R6 2.86214 0.00000 0.00000 -0.00073 -0.00063 2.86150 R7 2.05788 0.00001 0.00000 -0.00025 -0.00025 2.05763 R8 4.37230 0.00002 0.00000 -0.02403 -0.02404 4.34825 R9 2.94239 0.00010 0.00000 0.00381 0.00388 2.94627 R10 2.07619 0.00000 0.00000 0.00049 0.00049 2.07669 R11 2.07636 0.00000 0.00000 -0.00217 -0.00217 2.07419 R12 2.86277 0.00003 0.00000 -0.00049 -0.00053 2.86224 R13 2.07641 0.00000 0.00000 -0.00053 -0.00053 2.07588 R14 2.07474 0.00000 0.00000 0.00193 0.00193 2.07668 R15 2.05760 0.00000 0.00000 0.00052 0.00052 2.05812 R16 4.32357 -0.00012 0.00000 0.02548 0.02528 4.34885 R17 2.06665 0.00001 0.00000 -0.00083 -0.00083 2.06582 R18 2.08714 -0.00001 0.00000 0.00071 0.00071 2.08785 R19 2.67968 0.00083 0.00000 0.02304 0.02356 2.70324 R20 2.69021 -0.00104 0.00000 -0.02992 -0.02905 2.66116 R21 2.61447 -0.00003 0.00000 -0.00029 -0.00151 2.61296 R22 2.04306 0.00003 0.00000 0.00085 0.00085 2.04391 R23 2.62864 -0.00006 0.00000 0.00794 0.00783 2.63648 R24 2.04390 -0.00002 0.00000 -0.00011 -0.00011 2.04379 R25 2.63511 -0.00003 0.00000 -0.00418 -0.00462 2.63048 A1 2.06645 0.00002 0.00000 0.00535 0.00396 2.07042 A2 2.09058 0.00000 0.00000 -0.00100 -0.00033 2.09025 A3 2.09923 -0.00001 0.00000 -0.00632 -0.00567 2.09356 A4 2.07105 -0.00001 0.00000 -0.00303 -0.00428 2.06677 A5 2.09017 0.00000 0.00000 -0.00058 0.00002 2.09018 A6 2.09443 0.00001 0.00000 0.00478 0.00540 2.09983 A7 2.11449 0.00001 0.00000 -0.01699 -0.01886 2.09564 A8 2.07698 -0.00001 0.00000 0.00049 0.00054 2.07752 A9 1.68986 -0.00003 0.00000 0.01217 0.01280 1.70266 A10 2.02221 -0.00001 0.00000 0.00400 0.00531 2.02752 A11 1.62990 0.00001 0.00000 0.02881 0.02771 1.65762 A12 1.74206 0.00004 0.00000 -0.01005 -0.00951 1.73255 A13 1.96797 -0.00004 0.00000 0.00517 -0.00088 1.96709 A14 1.89134 0.00001 0.00000 -0.01355 -0.01185 1.87949 A15 1.91982 0.00000 0.00000 0.00635 0.00839 1.92821 A16 1.90597 0.00000 0.00000 -0.00212 -0.00022 1.90574 A17 1.93728 0.00004 0.00000 -0.00075 0.00091 1.93818 A18 1.83616 -0.00001 0.00000 0.00436 0.00346 1.83962 A19 1.96872 0.00001 0.00000 0.00370 -0.00234 1.96638 A20 1.90449 0.00003 0.00000 0.00362 0.00560 1.91009 A21 1.93609 -0.00002 0.00000 -0.00013 0.00141 1.93750 A22 1.88116 -0.00002 0.00000 0.01050 0.01232 1.89348 A23 1.92685 0.00000 0.00000 -0.01121 -0.00931 1.91754 A24 1.84112 -0.00001 0.00000 -0.00661 -0.00750 1.83362 A25 2.09561 0.00003 0.00000 0.02577 0.02372 2.11933 A26 2.07720 0.00000 0.00000 -0.00164 -0.00158 2.07562 A27 1.70817 -0.00003 0.00000 -0.02039 -0.01967 1.68850 A28 2.02625 -0.00001 0.00000 -0.00843 -0.00712 2.01913 A29 1.65806 0.00000 0.00000 -0.02730 -0.02839 1.62968 A30 1.73017 -0.00001 0.00000 0.01209 0.01269 1.74286 A31 1.92962 0.00002 0.00000 0.00299 0.00297 1.93259 A32 1.91614 -0.00018 0.00000 -0.01720 -0.01725 1.89889 A33 1.90846 0.00013 0.00000 0.01654 0.01651 1.92497 A34 1.91744 0.00024 0.00000 0.00445 0.00474 1.92218 A35 1.91849 -0.00027 0.00000 -0.00483 -0.00459 1.91390 A36 1.87282 0.00006 0.00000 -0.00210 -0.00255 1.87027 A37 1.86171 -0.00003 0.00000 0.01083 0.00806 1.86977 A38 1.53023 0.00006 0.00000 0.03497 0.03595 1.56618 A39 1.79741 0.00001 0.00000 -0.03594 -0.03417 1.76324 A40 2.22442 0.00003 0.00000 -0.00103 -0.00172 2.22269 A41 1.90263 -0.00007 0.00000 -0.00539 -0.00534 1.89729 A42 2.03454 0.00002 0.00000 -0.00149 -0.00101 2.03352 A43 1.87421 0.00005 0.00000 -0.00636 -0.00895 1.86526 A44 1.56130 -0.00002 0.00000 -0.03179 -0.03077 1.53053 A45 1.77563 -0.00010 0.00000 0.01686 0.01829 1.79392 A46 2.21746 -0.00005 0.00000 0.00198 0.00132 2.21878 A47 1.90081 0.00007 0.00000 0.00206 0.00206 1.90287 A48 2.02919 0.00001 0.00000 0.01005 0.01045 2.03964 A49 1.84999 -0.00033 0.00000 -0.01610 -0.01799 1.83200 A50 1.84666 0.00026 0.00000 0.00179 0.00049 1.84715 D1 -0.01390 0.00000 0.00000 0.04137 0.04143 0.02753 D2 -2.90564 0.00000 0.00000 0.03546 0.03555 -2.87009 D3 2.88127 0.00000 0.00000 0.03162 0.03162 2.91289 D4 -0.01047 0.00001 0.00000 0.02571 0.02574 0.01527 D5 -0.59318 0.00003 0.00000 0.02461 0.02565 -0.56753 D6 2.99403 -0.00001 0.00000 -0.01248 -0.01236 2.98167 D7 1.16034 0.00002 0.00000 -0.01380 -0.01489 1.14545 D8 2.79610 0.00003 0.00000 0.03362 0.03470 2.83080 D9 0.10013 -0.00002 0.00000 -0.00346 -0.00330 0.09682 D10 -1.73356 0.00002 0.00000 -0.00479 -0.00584 -1.73940 D11 0.56963 0.00001 0.00000 0.01863 0.01780 0.58742 D12 -2.97997 -0.00001 0.00000 -0.01538 -0.01545 -2.99542 D13 -1.14348 0.00001 0.00000 -0.01967 -0.01871 -1.16219 D14 -2.82244 -0.00001 0.00000 0.02377 0.02291 -2.79953 D15 -0.08885 -0.00003 0.00000 -0.01025 -0.01034 -0.09919 D16 1.74763 0.00000 0.00000 -0.01454 -0.01360 1.73403 D17 -0.48623 -0.00001 0.00000 -0.14781 -0.14769 -0.63392 D18 1.62569 -0.00003 0.00000 -0.15650 -0.15660 1.46909 D19 -2.65888 -0.00004 0.00000 -0.15542 -0.15464 -2.81352 D20 3.05127 0.00001 0.00000 -0.11422 -0.11451 2.93676 D21 -1.11999 -0.00001 0.00000 -0.12291 -0.12342 -1.24341 D22 0.87862 -0.00002 0.00000 -0.12183 -0.12146 0.75716 D23 1.26028 -0.00004 0.00000 -0.11830 -0.11909 1.14119 D24 -2.91098 -0.00006 0.00000 -0.12699 -0.12799 -3.03898 D25 -0.91237 -0.00007 0.00000 -0.12591 -0.12604 -1.03841 D26 1.03250 -0.00006 0.00000 -0.09145 -0.09147 0.94103 D27 -3.00719 -0.00001 0.00000 -0.07827 -0.07818 -3.08536 D28 -0.96957 0.00002 0.00000 -0.07403 -0.07388 -1.04344 D29 -1.09570 -0.00007 0.00000 -0.08104 -0.07965 -1.17535 D30 1.14780 -0.00002 0.00000 -0.06786 -0.06636 1.08144 D31 -3.09777 0.00001 0.00000 -0.06362 -0.06206 3.12336 D32 -3.13743 -0.00007 0.00000 -0.09006 -0.08979 3.05597 D33 -0.89393 -0.00002 0.00000 -0.07687 -0.07650 -0.97043 D34 1.14369 0.00001 0.00000 -0.07264 -0.07219 1.07149 D35 -0.08460 0.00005 0.00000 0.20031 0.20008 0.11548 D36 2.00559 0.00005 0.00000 0.21838 0.21799 2.22358 D37 -2.25655 0.00005 0.00000 0.21243 0.21300 -2.04355 D38 -2.18816 0.00006 0.00000 0.21556 0.21575 -1.97241 D39 -0.09798 0.00007 0.00000 0.23362 0.23366 0.13569 D40 1.92307 0.00006 0.00000 0.22767 0.22868 2.15174 D41 2.07845 0.00005 0.00000 0.21195 0.21117 2.28962 D42 -2.11455 0.00006 0.00000 0.23001 0.22908 -1.88547 D43 -0.09350 0.00005 0.00000 0.22406 0.22409 0.13059 D44 0.61595 -0.00005 0.00000 -0.15522 -0.15519 0.46075 D45 -2.95876 -0.00001 0.00000 -0.11784 -0.11731 -3.07607 D46 -1.16591 -0.00002 0.00000 -0.12009 -0.11891 -1.28482 D47 -1.48765 -0.00008 0.00000 -0.16916 -0.16917 -1.65682 D48 1.22083 -0.00004 0.00000 -0.13177 -0.13129 1.08954 D49 3.01368 -0.00005 0.00000 -0.13402 -0.13289 2.88080 D50 2.79296 -0.00006 0.00000 -0.16127 -0.16215 2.63080 D51 -0.78176 -0.00002 0.00000 -0.12388 -0.12426 -0.90602 D52 1.01110 -0.00003 0.00000 -0.12614 -0.12586 0.88523 D53 -0.95995 -0.00007 0.00000 -0.09471 -0.09466 -1.05461 D54 3.07291 -0.00002 0.00000 -0.08275 -0.08263 2.99028 D55 1.03534 -0.00002 0.00000 -0.08741 -0.08776 0.94758 D56 1.15751 -0.00005 0.00000 -0.07793 -0.07924 1.07827 D57 -1.09281 0.00000 0.00000 -0.06597 -0.06721 -1.16002 D58 -3.13038 0.00000 0.00000 -0.07062 -0.07234 3.08047 D59 -3.07544 -0.00006 0.00000 -0.09059 -0.09083 3.11692 D60 0.95742 -0.00001 0.00000 -0.07863 -0.07880 0.87862 D61 -1.08015 -0.00001 0.00000 -0.08328 -0.08393 -1.16407 D62 2.35900 0.00010 0.00000 0.08217 0.08217 2.44117 D63 -1.79860 0.00016 0.00000 0.07763 0.07776 -1.72084 D64 0.28658 0.00001 0.00000 0.07308 0.07339 0.35997 D65 -2.37684 0.00008 0.00000 -0.03208 -0.03210 -2.40894 D66 1.78503 0.00015 0.00000 -0.04332 -0.04351 1.74151 D67 -0.29948 -0.00003 0.00000 -0.04472 -0.04514 -0.34462 D68 -0.04180 0.00005 0.00000 0.10603 0.10600 0.06420 D69 1.75481 0.00004 0.00000 0.05880 0.05796 1.81277 D70 -1.95160 0.00010 0.00000 0.08873 0.08831 -1.86329 D71 -1.78952 -0.00002 0.00000 0.05081 0.05172 -1.73780 D72 0.00710 -0.00003 0.00000 0.00357 0.00367 0.01077 D73 2.58388 0.00004 0.00000 0.03351 0.03402 2.61790 D74 1.88788 0.00002 0.00000 0.06752 0.06827 1.95615 D75 -2.59869 0.00001 0.00000 0.02028 0.02022 -2.57847 D76 -0.02191 0.00007 0.00000 0.05021 0.05057 0.02866 D77 2.17117 -0.00003 0.00000 -0.00828 -0.00973 2.16144 D78 0.19889 0.00002 0.00000 -0.00141 -0.00106 0.19782 D79 -2.47239 0.00005 0.00000 0.01292 0.01351 -2.45888 D80 -2.14067 -0.00002 0.00000 -0.07492 -0.07271 -2.21337 D81 -0.16518 0.00002 0.00000 -0.07350 -0.07345 -0.23863 D82 2.47989 0.00005 0.00000 -0.04979 -0.04959 2.43030 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.400159 0.001800 NO RMS Displacement 0.084708 0.001200 NO Predicted change in Energy=-3.344578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850379 0.711509 1.527488 2 6 0 0.808682 -0.699574 1.525153 3 6 0 1.126130 -1.365299 0.355640 4 6 0 2.169981 -0.796080 -0.582067 5 6 0 2.133426 0.761141 -0.649303 6 6 0 1.173795 1.366301 0.354188 7 1 0 0.406251 1.263094 2.352151 8 1 0 0.320152 -1.226249 2.340929 9 1 0 0.965637 -2.440796 0.299547 10 1 0 3.155919 -1.118967 -0.219674 11 1 0 3.138476 1.159214 -0.454031 12 1 0 1.061640 2.448583 0.306815 13 1 0 2.068533 -1.236366 -1.582374 14 1 0 1.881510 1.105991 -1.661856 15 6 0 -2.543329 -0.035669 0.161689 16 6 0 -0.671744 -0.656692 -0.893405 17 6 0 -0.688693 0.724713 -0.835579 18 1 0 -2.880873 -0.078408 1.200578 19 1 0 -0.337827 -1.274997 -1.715618 20 1 0 -0.378483 1.414299 -1.608844 21 1 0 -3.405411 -0.007973 -0.528766 22 8 0 -1.735101 1.131656 -0.012738 23 8 0 -1.734203 -1.149358 -0.135156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411701 0.000000 3 C 2.400500 1.382651 0.000000 4 C 2.909363 2.510542 1.514243 0.000000 5 C 2.527270 2.935454 2.558575 1.559100 0.000000 6 C 1.382021 2.402562 2.732016 2.558290 1.514631 7 H 1.086998 2.167473 3.378273 3.995068 3.499117 8 H 2.167426 1.086987 2.147163 3.485802 4.022334 9 H 3.384989 2.135088 1.088851 2.220986 3.537859 10 H 3.423264 2.954629 2.124079 1.098936 2.182860 11 H 3.059779 3.577736 3.328404 2.185760 1.098507 12 H 2.133565 3.385148 3.814740 3.542085 2.215931 13 H 3.866440 3.395893 2.158853 1.097615 2.205644 14 H 3.375020 3.816811 3.278440 2.206136 1.098930 15 C 3.733756 3.679101 3.907744 4.831841 4.812968 16 C 3.170103 2.836005 2.300997 2.862125 3.152589 17 C 2.820107 3.137480 3.013426 3.247937 2.828495 18 H 3.827934 3.755532 4.292561 5.404073 5.410185 19 H 3.984442 3.485426 2.537998 2.793457 3.374904 20 H 3.441016 3.962291 3.721454 3.526289 2.767133 21 H 4.780960 4.738721 4.812418 5.631069 5.593280 22 O 3.038672 3.491324 3.815381 4.392034 3.938020 23 O 3.592670 3.070049 2.910157 3.945527 4.344296 6 7 8 9 10 6 C 0.000000 7 H 2.142809 0.000000 8 H 3.375968 2.490857 0.000000 9 H 3.813175 4.271404 2.461507 0.000000 10 H 3.230277 4.455241 3.822273 2.610394 0.000000 11 H 2.134496 3.917971 4.630895 4.271906 2.290270 12 H 1.089109 2.453226 4.265187 4.890327 4.170205 13 H 3.365220 4.948835 4.295258 2.491717 1.747325 14 H 2.152453 4.279407 4.888709 4.155192 2.941845 15 C 3.977385 3.896785 3.790263 4.256346 5.813812 16 C 3.009153 3.921898 3.430622 2.699477 3.913901 17 C 2.301313 3.413265 3.861894 3.747768 4.308079 18 H 4.386786 3.732416 3.586712 4.603083 6.288302 19 H 3.680429 4.852041 4.109853 2.668144 3.803742 20 H 2.503071 4.040811 4.802217 4.506702 4.565001 21 H 4.861827 4.944093 4.857897 5.070580 6.661899 22 O 2.941321 3.193018 3.914528 4.489312 5.387969 23 O 3.876139 4.072857 3.218274 3.024221 4.890947 11 12 13 14 15 11 H 0.000000 12 H 2.560196 0.000000 13 H 2.856001 4.261657 0.000000 14 H 1.744029 2.520001 2.351156 0.000000 15 C 5.838644 4.380454 5.074712 4.920153 0.000000 16 C 4.243623 3.753383 2.884409 3.196353 2.236454 17 C 3.870606 2.709328 3.464943 2.726546 2.238839 18 H 6.364118 4.767380 5.795025 5.681252 1.093185 19 H 4.427377 4.462488 2.410355 3.255373 3.150311 20 H 3.710480 2.610259 3.607577 2.281541 3.150199 21 H 6.647583 5.165986 5.708160 5.520537 1.104844 22 O 4.893593 3.107760 4.747517 3.974937 1.430492 23 O 5.401313 4.577910 4.069743 4.526675 1.408227 16 17 18 19 20 16 C 0.000000 17 C 1.382719 0.000000 18 H 3.098295 3.097837 0.000000 19 H 1.081590 2.212786 4.050076 0.000000 20 H 2.210623 1.081525 4.047590 2.691722 0.000000 21 H 2.833149 2.830462 1.808517 3.524775 3.514500 22 O 2.259312 1.391991 2.061355 3.262539 2.113730 23 O 1.395163 2.257393 2.060576 2.112703 3.253009 21 22 23 21 H 0.000000 22 O 2.086857 0.000000 23 O 2.061704 2.284297 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.838039 0.759471 1.440192 2 6 0 0.789979 -0.650592 1.488271 3 6 0 1.074200 -1.358359 0.335012 4 6 0 2.096080 -0.827776 -0.648438 5 6 0 2.064778 0.726330 -0.769131 6 6 0 1.134043 1.371236 0.236819 7 1 0 0.417783 1.341833 2.256160 8 1 0 0.320278 -1.145891 2.334203 9 1 0 0.907502 -2.434279 0.320688 10 1 0 3.089574 -1.143134 -0.300330 11 1 0 3.076298 1.125558 -0.613688 12 1 0 1.025552 2.451798 0.154515 13 1 0 1.966919 -1.302097 -1.629812 14 1 0 1.788400 1.037041 -1.786343 15 6 0 -2.593048 -0.016592 0.188671 16 6 0 -0.752071 -0.684050 -0.891621 17 6 0 -0.761339 0.698602 -0.881722 18 1 0 -2.903897 -0.021293 1.236719 19 1 0 -0.442223 -1.332414 -1.699987 20 1 0 -0.468073 1.359149 -1.686315 21 1 0 -3.472502 -0.008337 -0.480038 22 8 0 -1.784364 1.139586 -0.047100 23 8 0 -1.796834 -1.144280 -0.089662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9573500 1.0004555 0.9285524 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5284060808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.025083 0.000240 0.005428 Ang= 2.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490296247 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0093 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 0.000077295 -0.000221687 0.000289218 2 6 -0.000083170 0.000001914 -0.000355905 3 6 -0.000016955 -0.000333510 0.000279676 4 6 0.000267344 0.001110461 0.000175616 5 6 -0.000051900 -0.000915947 -0.000299320 6 6 0.000493144 0.000600083 -0.000154337 7 1 0.000040942 -0.000021510 0.000015528 8 1 0.000060054 -0.000047261 0.000036155 9 1 -0.000041976 0.000039164 -0.000060336 10 1 0.000118588 0.000187743 -0.000040685 11 1 0.000161620 -0.000476576 0.000384951 12 1 -0.000142748 -0.000001382 0.000045984 13 1 -0.000295280 0.000348584 -0.000167974 14 1 0.000137466 -0.000060260 -0.000084522 15 6 -0.000785632 0.007046571 0.001161665 16 6 -0.000464178 0.000076984 0.000494674 17 6 0.000636356 0.001211028 -0.000661158 18 1 -0.000009964 -0.000825370 -0.000025350 19 1 -0.000069368 0.000020048 0.000164967 20 1 0.000085195 0.000223375 0.000189941 21 1 -0.000101485 0.001486751 0.000136238 22 8 -0.002941850 -0.004265894 -0.001473441 23 8 0.002926502 -0.005183309 -0.000051584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007046571 RMS 0.001351400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005205730 RMS 0.000613519 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03818 0.00068 0.00161 0.00323 0.00497 Eigenvalues --- 0.01343 0.01447 0.01495 0.01613 0.02309 Eigenvalues --- 0.02430 0.02509 0.02808 0.03198 0.03543 Eigenvalues --- 0.03630 0.04079 0.04362 0.04682 0.05122 Eigenvalues --- 0.05199 0.05468 0.06394 0.07203 0.07455 Eigenvalues --- 0.07506 0.07952 0.08523 0.09052 0.09569 Eigenvalues --- 0.09961 0.10303 0.10657 0.11132 0.11806 Eigenvalues --- 0.11866 0.12623 0.14556 0.18593 0.18907 Eigenvalues --- 0.23604 0.25474 0.25705 0.25857 0.28645 Eigenvalues --- 0.29049 0.29882 0.30413 0.31507 0.31875 Eigenvalues --- 0.31921 0.32789 0.34013 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.38086 0.38792 0.39392 Eigenvalues --- 0.41515 0.41534 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56689 -0.55958 -0.17561 0.17422 0.15307 D82 R21 D5 D11 D69 1 -0.15176 0.12111 -0.11652 0.11591 0.11530 RFO step: Lambda0=1.409232671D-06 Lambda=-5.09527950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03123751 RMS(Int)= 0.00060642 Iteration 2 RMS(Cart)= 0.00082600 RMS(Int)= 0.00015507 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66773 -0.00002 0.00000 -0.00067 -0.00068 2.66705 R2 2.61164 0.00035 0.00000 0.00166 0.00165 2.61329 R3 2.05413 -0.00001 0.00000 0.00011 0.00011 2.05424 R4 2.61283 -0.00030 0.00000 0.00048 0.00048 2.61331 R5 2.05411 0.00002 0.00000 0.00015 0.00015 2.05426 R6 2.86150 0.00034 0.00000 0.00098 0.00103 2.86254 R7 2.05763 -0.00003 0.00000 -0.00002 -0.00002 2.05761 R8 4.34825 -0.00003 0.00000 -0.00433 -0.00430 4.34396 R9 2.94627 -0.00118 0.00000 -0.00398 -0.00391 2.94236 R10 2.07669 0.00004 0.00000 -0.00024 -0.00024 2.07645 R11 2.07419 0.00004 0.00000 0.00088 0.00088 2.07507 R12 2.86224 0.00017 0.00000 0.00038 0.00038 2.86262 R13 2.07588 0.00004 0.00000 0.00032 0.00032 2.07619 R14 2.07668 0.00003 0.00000 -0.00068 -0.00068 2.07599 R15 2.05812 0.00001 0.00000 -0.00021 -0.00021 2.05791 R16 4.34885 0.00063 0.00000 0.00327 0.00321 4.35206 R17 2.06582 0.00001 0.00000 0.00052 0.00052 2.06634 R18 2.08785 0.00003 0.00000 -0.00053 -0.00053 2.08732 R19 2.70324 -0.00384 0.00000 -0.02022 -0.02019 2.68304 R20 2.66116 0.00521 0.00000 0.02439 0.02453 2.68569 R21 2.61296 0.00063 0.00000 0.00227 0.00211 2.61507 R22 2.04391 -0.00016 0.00000 -0.00026 -0.00026 2.04365 R23 2.63648 0.00060 0.00000 -0.00301 -0.00300 2.63348 R24 2.04379 0.00003 0.00000 -0.00026 -0.00026 2.04352 R25 2.63048 -0.00004 0.00000 0.00098 0.00091 2.63139 A1 2.07042 0.00001 0.00000 -0.00040 -0.00056 2.06986 A2 2.09025 -0.00003 0.00000 -0.00025 -0.00018 2.09006 A3 2.09356 0.00003 0.00000 0.00176 0.00183 2.09539 A4 2.06677 0.00002 0.00000 0.00175 0.00160 2.06837 A5 2.09018 0.00004 0.00000 -0.00012 -0.00005 2.09014 A6 2.09983 -0.00004 0.00000 -0.00208 -0.00200 2.09783 A7 2.09564 -0.00021 0.00000 0.00535 0.00513 2.10077 A8 2.07752 0.00005 0.00000 -0.00015 -0.00014 2.07737 A9 1.70266 0.00008 0.00000 -0.00224 -0.00216 1.70050 A10 2.02752 0.00016 0.00000 -0.00194 -0.00176 2.02576 A11 1.65762 0.00003 0.00000 -0.00635 -0.00648 1.65113 A12 1.73255 -0.00012 0.00000 0.00106 0.00112 1.73367 A13 1.96709 0.00032 0.00000 0.00309 0.00240 1.96949 A14 1.87949 -0.00001 0.00000 0.00350 0.00368 1.88317 A15 1.92821 0.00003 0.00000 -0.00327 -0.00302 1.92519 A16 1.90574 -0.00021 0.00000 -0.00142 -0.00121 1.90453 A17 1.93818 -0.00031 0.00000 -0.00230 -0.00211 1.93608 A18 1.83962 0.00018 0.00000 0.00042 0.00032 1.83993 A19 1.96638 0.00008 0.00000 0.00334 0.00261 1.96899 A20 1.91009 -0.00031 0.00000 -0.00469 -0.00446 1.90563 A21 1.93750 -0.00007 0.00000 -0.00106 -0.00087 1.93663 A22 1.89348 0.00012 0.00000 -0.00483 -0.00460 1.88888 A23 1.91754 0.00005 0.00000 0.00315 0.00337 1.92091 A24 1.83362 0.00014 0.00000 0.00393 0.00382 1.83744 A25 2.11933 -0.00024 0.00000 -0.00840 -0.00860 2.11074 A26 2.07562 0.00002 0.00000 0.00093 0.00089 2.07651 A27 1.68850 0.00000 0.00000 0.00510 0.00519 1.69369 A28 2.01913 0.00020 0.00000 0.00308 0.00326 2.02239 A29 1.62968 0.00006 0.00000 0.00830 0.00808 1.63776 A30 1.74286 -0.00001 0.00000 -0.00263 -0.00252 1.74033 A31 1.93259 -0.00007 0.00000 -0.00178 -0.00179 1.93080 A32 1.89889 0.00090 0.00000 0.01375 0.01378 1.91267 A33 1.92497 -0.00061 0.00000 -0.01288 -0.01282 1.91215 A34 1.92218 -0.00133 0.00000 -0.00496 -0.00485 1.91733 A35 1.91390 0.00134 0.00000 0.00407 0.00413 1.91804 A36 1.87027 -0.00026 0.00000 0.00189 0.00165 1.87192 A37 1.86977 0.00008 0.00000 0.00013 -0.00029 1.86948 A38 1.56618 -0.00011 0.00000 -0.01265 -0.01254 1.55364 A39 1.76324 -0.00006 0.00000 0.01281 0.01315 1.77638 A40 2.22269 -0.00022 0.00000 -0.00298 -0.00302 2.21968 A41 1.89729 0.00033 0.00000 0.00501 0.00493 1.90222 A42 2.03352 -0.00007 0.00000 -0.00125 -0.00119 2.03233 A43 1.86526 -0.00025 0.00000 0.00216 0.00185 1.86711 A44 1.53053 -0.00002 0.00000 0.00945 0.00956 1.54010 A45 1.79392 0.00050 0.00000 -0.00307 -0.00294 1.79098 A46 2.21878 0.00031 0.00000 0.00358 0.00347 2.22225 A47 1.90287 -0.00039 0.00000 -0.00286 -0.00288 1.89999 A48 2.03964 0.00001 0.00000 -0.00570 -0.00558 2.03406 A49 1.83200 0.00174 0.00000 0.01537 0.01489 1.84689 A50 1.84715 -0.00133 0.00000 -0.00166 -0.00204 1.84511 D1 0.02753 -0.00002 0.00000 -0.01648 -0.01645 0.01108 D2 -2.87009 -0.00010 0.00000 -0.01419 -0.01415 -2.88424 D3 2.91289 0.00003 0.00000 -0.01140 -0.01140 2.90149 D4 0.01527 -0.00004 0.00000 -0.00910 -0.00910 0.00617 D5 -0.56753 0.00001 0.00000 -0.00819 -0.00806 -0.57559 D6 2.98167 0.00003 0.00000 0.00343 0.00341 2.98509 D7 1.14545 0.00003 0.00000 0.00318 0.00299 1.14844 D8 2.83080 -0.00004 0.00000 -0.01298 -0.01282 2.81798 D9 0.09682 -0.00002 0.00000 -0.00136 -0.00135 0.09547 D10 -1.73940 -0.00002 0.00000 -0.00161 -0.00177 -1.74118 D11 0.58742 -0.00008 0.00000 -0.00317 -0.00324 0.58419 D12 -2.99542 -0.00004 0.00000 0.00457 0.00457 -2.99085 D13 -1.16219 -0.00012 0.00000 0.00441 0.00453 -1.15766 D14 -2.79953 0.00000 0.00000 -0.00518 -0.00526 -2.80480 D15 -0.09919 0.00004 0.00000 0.00256 0.00255 -0.09664 D16 1.73403 -0.00004 0.00000 0.00240 0.00251 1.73654 D17 -0.63392 0.00000 0.00000 0.04841 0.04840 -0.58553 D18 1.46909 -0.00008 0.00000 0.05090 0.05087 1.51996 D19 -2.81352 0.00014 0.00000 0.05164 0.05171 -2.76181 D20 2.93676 -0.00002 0.00000 0.04051 0.04048 2.97724 D21 -1.24341 -0.00009 0.00000 0.04300 0.04295 -1.20046 D22 0.75716 0.00013 0.00000 0.04374 0.04379 0.80096 D23 1.14119 0.00007 0.00000 0.04303 0.04295 1.18414 D24 -3.03898 0.00000 0.00000 0.04552 0.04541 -2.99356 D25 -1.03841 0.00022 0.00000 0.04626 0.04626 -0.99215 D26 0.94103 0.00022 0.00000 0.03406 0.03407 0.97510 D27 -3.08536 -0.00004 0.00000 0.02589 0.02590 -3.05946 D28 -1.04344 -0.00014 0.00000 0.02308 0.02310 -1.02034 D29 -1.17535 0.00041 0.00000 0.03030 0.03053 -1.14482 D30 1.08144 0.00015 0.00000 0.02214 0.02236 1.10380 D31 3.12336 0.00005 0.00000 0.01933 0.01956 -3.14026 D32 3.05597 0.00026 0.00000 0.03356 0.03362 3.08958 D33 -0.97043 0.00000 0.00000 0.02540 0.02545 -0.94498 D34 1.07149 -0.00010 0.00000 0.02259 0.02265 1.09414 D35 0.11548 -0.00005 0.00000 -0.06750 -0.06755 0.04793 D36 2.22358 -0.00006 0.00000 -0.07469 -0.07476 2.14882 D37 -2.04355 -0.00012 0.00000 -0.07331 -0.07325 -2.11680 D38 -1.97241 -0.00010 0.00000 -0.07291 -0.07290 -2.04530 D39 0.13569 -0.00011 0.00000 -0.08010 -0.08010 0.05558 D40 2.15174 -0.00017 0.00000 -0.07872 -0.07860 2.07315 D41 2.28962 -0.00001 0.00000 -0.07126 -0.07136 2.21826 D42 -1.88547 -0.00002 0.00000 -0.07845 -0.07857 -1.96403 D43 0.13059 -0.00008 0.00000 -0.07707 -0.07706 0.05353 D44 0.46075 0.00001 0.00000 0.05284 0.05280 0.51356 D45 -3.07607 -0.00004 0.00000 0.04120 0.04126 -3.03481 D46 -1.28482 0.00002 0.00000 0.04297 0.04310 -1.24172 D47 -1.65682 0.00027 0.00000 0.05994 0.05992 -1.59690 D48 1.08954 0.00022 0.00000 0.04831 0.04837 1.13791 D49 2.88080 0.00028 0.00000 0.05008 0.05021 2.93101 D50 2.63080 0.00002 0.00000 0.05625 0.05612 2.68692 D51 -0.90602 -0.00003 0.00000 0.04461 0.04457 -0.86145 D52 0.88523 0.00002 0.00000 0.04638 0.04642 0.93165 D53 -1.05461 0.00025 0.00000 0.03605 0.03601 -1.01860 D54 2.99028 -0.00003 0.00000 0.02850 0.02851 3.01879 D55 0.94758 -0.00006 0.00000 0.03235 0.03223 0.97981 D56 1.07827 0.00001 0.00000 0.02971 0.02951 1.10778 D57 -1.16002 -0.00027 0.00000 0.02215 0.02201 -1.13802 D58 3.08047 -0.00030 0.00000 0.02601 0.02572 3.10619 D59 3.11692 0.00023 0.00000 0.03433 0.03427 -3.13199 D60 0.87862 -0.00005 0.00000 0.02677 0.02677 0.90540 D61 -1.16407 -0.00009 0.00000 0.03063 0.03049 -1.13358 D62 2.44117 -0.00049 0.00000 -0.05136 -0.05142 2.38975 D63 -1.72084 -0.00082 0.00000 -0.04786 -0.04785 -1.76869 D64 0.35997 -0.00010 0.00000 -0.04462 -0.04462 0.31535 D65 -2.40894 -0.00027 0.00000 0.02536 0.02536 -2.38358 D66 1.74151 -0.00068 0.00000 0.03332 0.03323 1.77474 D67 -0.34462 0.00032 0.00000 0.03589 0.03577 -0.30885 D68 0.06420 -0.00015 0.00000 -0.03929 -0.03930 0.02490 D69 1.81277 -0.00025 0.00000 -0.02334 -0.02343 1.78934 D70 -1.86329 -0.00043 0.00000 -0.03550 -0.03550 -1.89879 D71 -1.73780 0.00004 0.00000 -0.02081 -0.02069 -1.75849 D72 0.01077 -0.00006 0.00000 -0.00486 -0.00482 0.00595 D73 2.61790 -0.00023 0.00000 -0.01702 -0.01689 2.60101 D74 1.95615 -0.00004 0.00000 -0.02239 -0.02219 1.93396 D75 -2.57847 -0.00014 0.00000 -0.00645 -0.00632 -2.58479 D76 0.02866 -0.00032 0.00000 -0.01860 -0.01839 0.01027 D77 2.16144 -0.00012 0.00000 -0.00482 -0.00492 2.15652 D78 0.19782 -0.00030 0.00000 -0.01246 -0.01236 0.18546 D79 -2.45888 -0.00030 0.00000 -0.01294 -0.01275 -2.47163 D80 -2.21337 0.00006 0.00000 0.03669 0.03710 -2.17628 D81 -0.23863 -0.00014 0.00000 0.03654 0.03667 -0.20196 D82 2.43030 -0.00017 0.00000 0.02891 0.02910 2.45940 Item Value Threshold Converged? Maximum Force 0.005206 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.150260 0.001800 NO RMS Displacement 0.031239 0.001200 NO Predicted change in Energy=-2.866855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832836 0.708278 1.525390 2 6 0 0.814981 -0.702949 1.523771 3 6 0 1.135982 -1.365778 0.353286 4 6 0 2.160675 -0.785049 -0.599260 5 6 0 2.146570 0.771679 -0.626601 6 6 0 1.157320 1.367431 0.353798 7 1 0 0.375201 1.252615 2.347560 8 1 0 0.338655 -1.237423 2.341795 9 1 0 0.988761 -2.443249 0.298901 10 1 0 3.153387 -1.130442 -0.278934 11 1 0 3.148171 1.146293 -0.374517 12 1 0 1.030945 2.447924 0.304001 13 1 0 2.019750 -1.196358 -1.607597 14 1 0 1.944368 1.145117 -1.639771 15 6 0 -2.541807 -0.012319 0.169002 16 6 0 -0.675777 -0.679115 -0.883708 17 6 0 -0.682833 0.704532 -0.862038 18 1 0 -2.848451 -0.034339 1.218357 19 1 0 -0.343794 -1.318393 -1.690338 20 1 0 -0.362922 1.374262 -1.648494 21 1 0 -3.424958 0.000509 -0.494274 22 8 0 -1.742919 1.136930 -0.069432 23 8 0 -1.739295 -1.150083 -0.116131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411341 0.000000 3 C 2.401549 1.382903 0.000000 4 C 2.916731 2.514934 1.514789 0.000000 5 C 2.522099 2.927757 2.559334 1.557032 0.000000 6 C 1.382896 2.402604 2.733293 2.558947 1.514833 7 H 1.087058 2.167087 3.378151 4.002966 3.494951 8 H 2.167138 1.087066 2.146247 3.489155 4.014527 9 H 3.385367 2.135216 1.088841 2.220293 3.540175 10 H 3.467194 2.983393 2.127206 1.098810 2.180050 11 H 3.026926 3.530860 3.299864 2.180766 1.098675 12 H 2.134808 3.385628 3.815467 3.541791 2.218206 13 H 3.853831 3.391222 2.157501 1.098080 2.202637 14 H 3.382983 3.833909 3.306109 2.203405 1.098569 15 C 3.707731 3.685159 3.923257 4.827077 4.819598 16 C 3.162994 2.831763 2.298724 2.852646 3.183795 17 C 2.827911 3.149053 3.011857 3.220782 2.839976 18 H 3.767974 3.736449 4.289148 5.381323 5.385516 19 H 3.979040 3.471602 2.523564 2.783391 3.420796 20 H 3.456431 3.970583 3.709671 3.483110 2.775775 21 H 4.765375 4.748099 4.836039 5.641580 5.626202 22 O 3.059692 3.530765 3.838009 4.383237 3.946135 23 O 3.572668 3.068148 2.921317 3.946698 4.365054 6 7 8 9 10 6 C 0.000000 7 H 2.144756 0.000000 8 H 3.377515 2.490313 0.000000 9 H 3.814801 4.269996 2.459689 0.000000 10 H 3.259448 4.505080 3.847386 2.596721 0.000000 11 H 2.131392 3.887206 4.577536 4.242801 2.278747 12 H 1.088998 2.456602 4.267746 4.891357 4.201104 13 H 3.341238 4.934094 4.292490 2.500482 1.747806 14 H 2.154805 4.286332 4.909957 4.189034 2.914065 15 C 3.952393 3.854233 3.810377 4.288496 5.821175 16 C 3.013307 3.908609 3.427047 2.698410 3.902812 17 C 2.303010 3.423645 3.883191 3.748403 4.292286 18 H 4.331123 3.650107 3.587085 4.623034 6.282148 19 H 3.693979 4.840625 4.090280 2.645387 3.775931 20 H 2.514033 4.065473 4.820324 4.493638 4.529202 21 H 4.856437 4.907647 4.872428 5.107053 6.678327 22 O 2.940008 3.215846 3.972974 4.518343 5.399878 23 O 3.866405 4.039037 3.219768 3.047428 4.895429 11 12 13 14 15 11 H 0.000000 12 H 2.576291 0.000000 13 H 2.877818 4.232344 0.000000 14 H 1.746428 2.511951 2.342910 0.000000 15 C 5.832122 4.339998 5.036473 4.973639 0.000000 16 C 4.267783 3.755253 2.838559 3.280947 2.243855 17 C 3.887084 2.708523 3.387211 2.775098 2.243369 18 H 6.315902 4.695465 5.747668 5.703606 1.093463 19 H 4.472122 4.477995 2.368137 3.362606 3.161366 20 H 3.742027 2.628280 3.505266 2.318657 3.158076 21 H 6.673320 5.146082 5.684789 5.608204 1.104561 22 O 4.900605 3.090709 4.686989 4.007757 1.419805 23 O 5.406240 4.560306 4.044383 4.599869 1.421208 16 17 18 19 20 16 C 0.000000 17 C 1.383835 0.000000 18 H 3.091105 3.092552 0.000000 19 H 1.081453 2.212070 4.047544 0.000000 20 H 2.213399 1.081386 4.047326 2.693048 0.000000 21 H 2.858592 2.854847 1.807395 3.558602 3.549012 22 O 2.258287 1.392471 2.062152 3.257837 2.110487 23 O 1.393577 2.260992 2.063000 2.110422 3.258045 21 22 23 21 H 0.000000 22 O 2.073933 0.000000 23 O 2.075648 2.287492 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.823250 0.727399 1.456653 2 6 0 0.801946 -0.683659 1.475215 3 6 0 1.089133 -1.363568 0.305741 4 6 0 2.088724 -0.798987 -0.682514 5 6 0 2.077638 0.757244 -0.731178 6 6 0 1.117082 1.369314 0.267532 7 1 0 0.389645 1.284375 2.283369 8 1 0 0.346937 -1.205391 2.313352 9 1 0 0.937872 -2.441274 0.270448 10 1 0 3.089008 -1.142677 -0.384701 11 1 0 3.086676 1.132518 -0.511864 12 1 0 0.992001 2.449361 0.206143 13 1 0 1.919213 -1.223859 -1.680778 14 1 0 1.848636 1.117146 -1.743543 15 6 0 -2.589045 -0.002512 0.203361 16 6 0 -0.754195 -0.689076 -0.890642 17 6 0 -0.757310 0.694753 -0.888095 18 1 0 -2.866856 -0.009105 1.260923 19 1 0 -0.445998 -1.340416 -1.697060 20 1 0 -0.457465 1.352603 -1.692284 21 1 0 -3.490016 0.003579 -0.435599 22 8 0 -1.794220 1.141076 -0.072871 23 8 0 -1.797404 -1.146365 -0.087736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546270 0.9992919 0.9274741 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2032822851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008393 0.000128 -0.001327 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490565123 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 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 0.000077802 0.000087054 -0.000048876 2 6 0.000006458 -0.000086966 -0.000043903 3 6 -0.000029732 0.000185435 -0.000013880 4 6 0.000017492 -0.000187481 0.000105573 5 6 -0.000071104 0.000223516 0.000003142 6 6 0.000006752 -0.000148166 0.000067594 7 1 0.000017609 0.000009569 0.000004216 8 1 0.000022127 -0.000008300 0.000009394 9 1 0.000023736 -0.000000348 -0.000030357 10 1 -0.000011845 -0.000104413 -0.000099806 11 1 -0.000031678 0.000026155 0.000039552 12 1 -0.000049123 -0.000015619 -0.000015560 13 1 -0.000072842 -0.000011859 0.000030444 14 1 0.000083040 0.000092925 0.000017939 15 6 0.000131903 -0.000530696 -0.000099839 16 6 0.000101050 0.000133620 0.000094561 17 6 -0.000056580 -0.000399401 -0.000054215 18 1 0.000031248 0.000051617 0.000005535 19 1 -0.000005865 -0.000030743 0.000009845 20 1 0.000039433 -0.000024602 -0.000009405 21 1 -0.000044814 -0.000134327 0.000038248 22 8 0.000091789 0.000412543 0.000028993 23 8 -0.000276858 0.000460488 -0.000039195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530696 RMS 0.000134650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453624 RMS 0.000062364 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03814 0.00041 0.00307 0.00402 0.00502 Eigenvalues --- 0.01341 0.01447 0.01495 0.01613 0.02309 Eigenvalues --- 0.02428 0.02501 0.02807 0.03199 0.03539 Eigenvalues --- 0.03633 0.04080 0.04362 0.04682 0.05126 Eigenvalues --- 0.05199 0.05469 0.06409 0.07204 0.07457 Eigenvalues --- 0.07506 0.07956 0.08523 0.09065 0.09570 Eigenvalues --- 0.09999 0.10349 0.10660 0.11157 0.11809 Eigenvalues --- 0.11869 0.12639 0.14565 0.18631 0.18918 Eigenvalues --- 0.23731 0.25503 0.25827 0.25887 0.28661 Eigenvalues --- 0.29192 0.29885 0.30415 0.31510 0.31908 Eigenvalues --- 0.31942 0.32798 0.34020 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38145 0.38793 0.39439 Eigenvalues --- 0.41531 0.41584 0.43846 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56767 -0.55969 -0.17502 0.17269 0.15800 D82 R21 D11 D5 D71 1 -0.15505 0.12117 0.11636 -0.11566 -0.11456 RFO step: Lambda0=2.236958267D-08 Lambda=-7.91055287D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03469840 RMS(Int)= 0.00067810 Iteration 2 RMS(Cart)= 0.00087798 RMS(Int)= 0.00017500 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66705 0.00003 0.00000 0.00022 0.00021 2.66726 R2 2.61329 -0.00009 0.00000 -0.00080 -0.00081 2.61249 R3 2.05424 0.00000 0.00000 0.00012 0.00012 2.05436 R4 2.61331 -0.00006 0.00000 0.00007 0.00008 2.61338 R5 2.05426 0.00000 0.00000 -0.00001 -0.00001 2.05424 R6 2.86254 -0.00011 0.00000 -0.00013 -0.00010 2.86244 R7 2.05761 0.00000 0.00000 0.00032 0.00032 2.05794 R8 4.34396 -0.00005 0.00000 -0.00580 -0.00582 4.33814 R9 2.94236 0.00020 0.00000 0.00158 0.00166 2.94402 R10 2.07645 -0.00001 0.00000 -0.00032 -0.00032 2.07613 R11 2.07507 -0.00002 0.00000 0.00076 0.00076 2.07583 R12 2.86262 -0.00011 0.00000 -0.00082 -0.00078 2.86183 R13 2.07619 -0.00001 0.00000 0.00022 0.00022 2.07641 R14 2.07599 0.00000 0.00000 -0.00079 -0.00079 2.07521 R15 2.05791 -0.00001 0.00000 -0.00028 -0.00028 2.05763 R16 4.35206 0.00006 0.00000 0.00691 0.00688 4.35894 R17 2.06634 -0.00001 0.00000 0.00046 0.00046 2.06680 R18 2.08732 0.00001 0.00000 -0.00026 -0.00026 2.08706 R19 2.68304 0.00025 0.00000 0.00655 0.00665 2.68969 R20 2.68569 -0.00045 0.00000 -0.00753 -0.00741 2.67828 R21 2.61507 -0.00020 0.00000 -0.00132 -0.00153 2.61354 R22 2.04365 0.00001 0.00000 -0.00006 -0.00006 2.04359 R23 2.63348 -0.00005 0.00000 -0.00186 -0.00189 2.63159 R24 2.04352 0.00000 0.00000 -0.00014 -0.00014 2.04339 R25 2.63139 0.00009 0.00000 0.00084 0.00077 2.63216 A1 2.06986 -0.00001 0.00000 -0.00054 -0.00075 2.06912 A2 2.09006 0.00001 0.00000 0.00008 0.00017 2.09023 A3 2.09539 0.00000 0.00000 0.00173 0.00183 2.09722 A4 2.06837 -0.00001 0.00000 0.00021 0.00001 2.06838 A5 2.09014 0.00000 0.00000 0.00027 0.00036 2.09049 A6 2.09783 0.00000 0.00000 -0.00162 -0.00153 2.09630 A7 2.10077 0.00004 0.00000 0.00798 0.00776 2.10853 A8 2.07737 0.00000 0.00000 -0.00075 -0.00076 2.07661 A9 1.70050 0.00003 0.00000 -0.00173 -0.00163 1.69887 A10 2.02576 -0.00004 0.00000 -0.00407 -0.00385 2.02191 A11 1.65113 -0.00001 0.00000 -0.00843 -0.00867 1.64246 A12 1.73367 -0.00001 0.00000 0.00279 0.00290 1.73657 A13 1.96949 -0.00004 0.00000 0.00032 -0.00055 1.96894 A14 1.88317 -0.00001 0.00000 0.00384 0.00410 1.88727 A15 1.92519 -0.00002 0.00000 -0.00402 -0.00375 1.92144 A16 1.90453 0.00007 0.00000 0.00159 0.00186 1.90640 A17 1.93608 0.00003 0.00000 0.00061 0.00084 1.93691 A18 1.83993 -0.00003 0.00000 -0.00232 -0.00245 1.83749 A19 1.96899 -0.00003 0.00000 0.00063 -0.00024 1.96875 A20 1.90563 0.00005 0.00000 -0.00070 -0.00041 1.90522 A21 1.93663 0.00005 0.00000 0.00024 0.00047 1.93710 A22 1.88888 -0.00001 0.00000 -0.00451 -0.00426 1.88462 A23 1.92091 -0.00002 0.00000 0.00293 0.00322 1.92413 A24 1.83744 -0.00003 0.00000 0.00127 0.00114 1.83858 A25 2.11074 0.00004 0.00000 -0.00667 -0.00692 2.10381 A26 2.07651 0.00000 0.00000 0.00088 0.00088 2.07739 A27 1.69369 0.00003 0.00000 0.00618 0.00626 1.69995 A28 2.02239 -0.00004 0.00000 0.00248 0.00271 2.02510 A29 1.63776 -0.00003 0.00000 0.00682 0.00662 1.64438 A30 1.74033 0.00000 0.00000 -0.00522 -0.00511 1.73523 A31 1.93080 -0.00001 0.00000 -0.00152 -0.00152 1.92928 A32 1.91267 -0.00006 0.00000 -0.00345 -0.00346 1.90922 A33 1.91215 0.00003 0.00000 0.00264 0.00261 1.91476 A34 1.91733 0.00014 0.00000 0.00206 0.00210 1.91943 A35 1.91804 -0.00010 0.00000 -0.00134 -0.00127 1.91676 A36 1.87192 0.00000 0.00000 0.00170 0.00163 1.87355 A37 1.86948 0.00003 0.00000 0.00120 0.00071 1.87020 A38 1.55364 -0.00004 0.00000 -0.01244 -0.01222 1.54142 A39 1.77638 0.00002 0.00000 0.01652 0.01677 1.79315 A40 2.21968 0.00003 0.00000 0.00207 0.00197 2.22165 A41 1.90222 -0.00003 0.00000 -0.00297 -0.00294 1.89929 A42 2.03233 0.00000 0.00000 -0.00064 -0.00056 2.03177 A43 1.86711 0.00000 0.00000 -0.00032 -0.00079 1.86632 A44 1.54010 0.00001 0.00000 0.00909 0.00929 1.54938 A45 1.79098 -0.00003 0.00000 -0.01194 -0.01163 1.77935 A46 2.22225 -0.00001 0.00000 -0.00161 -0.00168 2.22057 A47 1.89999 0.00005 0.00000 0.00449 0.00452 1.90450 A48 2.03406 -0.00003 0.00000 -0.00234 -0.00229 2.03177 A49 1.84689 -0.00015 0.00000 -0.00082 -0.00113 1.84576 A50 1.84511 0.00014 0.00000 0.00665 0.00646 1.85157 D1 0.01108 -0.00001 0.00000 -0.02109 -0.02110 -0.01001 D2 -2.88424 0.00001 0.00000 -0.01571 -0.01568 -2.89991 D3 2.90149 -0.00002 0.00000 -0.01521 -0.01524 2.88624 D4 0.00617 -0.00001 0.00000 -0.00983 -0.00983 -0.00366 D5 -0.57559 -0.00003 0.00000 -0.00569 -0.00557 -0.58116 D6 2.98509 -0.00002 0.00000 0.00267 0.00266 2.98775 D7 1.14844 -0.00004 0.00000 0.00482 0.00462 1.15306 D8 2.81798 -0.00002 0.00000 -0.01134 -0.01120 2.80678 D9 0.09547 0.00000 0.00000 -0.00298 -0.00297 0.09251 D10 -1.74118 -0.00003 0.00000 -0.00084 -0.00101 -1.74219 D11 0.58419 0.00004 0.00000 -0.00227 -0.00239 0.58180 D12 -2.99085 0.00002 0.00000 0.00489 0.00490 -2.98594 D13 -1.15766 0.00003 0.00000 0.00691 0.00711 -1.15055 D14 -2.80480 0.00002 0.00000 -0.00740 -0.00755 -2.81235 D15 -0.09664 0.00001 0.00000 -0.00025 -0.00026 -0.09690 D16 1.73654 0.00001 0.00000 0.00177 0.00195 1.73849 D17 -0.58553 -0.00001 0.00000 0.05389 0.05390 -0.53163 D18 1.51996 0.00004 0.00000 0.05869 0.05869 1.57865 D19 -2.76181 -0.00001 0.00000 0.05595 0.05608 -2.70574 D20 2.97724 0.00000 0.00000 0.04626 0.04620 3.02344 D21 -1.20046 0.00005 0.00000 0.05106 0.05099 -1.14947 D22 0.80096 0.00000 0.00000 0.04832 0.04838 0.84933 D23 1.18414 0.00003 0.00000 0.04828 0.04813 1.23226 D24 -2.99356 0.00008 0.00000 0.05308 0.05292 -2.94065 D25 -0.99215 0.00003 0.00000 0.05034 0.05031 -0.94184 D26 0.97510 0.00000 0.00000 0.03980 0.03988 1.01498 D27 -3.05946 0.00002 0.00000 0.03754 0.03754 -3.02192 D28 -1.02034 0.00002 0.00000 0.03551 0.03554 -0.98480 D29 -1.14482 -0.00004 0.00000 0.03364 0.03395 -1.11087 D30 1.10380 -0.00002 0.00000 0.03138 0.03161 1.13541 D31 -3.14026 -0.00002 0.00000 0.02935 0.02961 -3.11065 D32 3.08958 0.00001 0.00000 0.03925 0.03937 3.12895 D33 -0.94498 0.00003 0.00000 0.03699 0.03703 -0.90795 D34 1.09414 0.00002 0.00000 0.03496 0.03503 1.12917 D35 0.04793 -0.00002 0.00000 -0.07493 -0.07491 -0.02698 D36 2.14882 -0.00002 0.00000 -0.08070 -0.08074 2.06809 D37 -2.11680 0.00000 0.00000 -0.07944 -0.07933 -2.19614 D38 -2.04530 -0.00003 0.00000 -0.08106 -0.08101 -2.12631 D39 0.05558 -0.00003 0.00000 -0.08683 -0.08684 -0.03125 D40 2.07315 -0.00001 0.00000 -0.08557 -0.08543 1.98771 D41 2.21826 -0.00005 0.00000 -0.07953 -0.07962 2.13864 D42 -1.96403 -0.00006 0.00000 -0.08531 -0.08545 -2.04948 D43 0.05353 -0.00004 0.00000 -0.08404 -0.08404 -0.03052 D44 0.51356 0.00004 0.00000 0.05675 0.05675 0.57031 D45 -3.03481 0.00003 0.00000 0.04836 0.04842 -2.98639 D46 -1.24172 0.00001 0.00000 0.04642 0.04657 -1.19515 D47 -1.59690 0.00001 0.00000 0.06033 0.06034 -1.53656 D48 1.13791 0.00000 0.00000 0.05194 0.05201 1.18993 D49 2.93101 -0.00001 0.00000 0.05000 0.05016 2.98117 D50 2.68692 0.00006 0.00000 0.05976 0.05964 2.74657 D51 -0.86145 0.00005 0.00000 0.05137 0.05132 -0.81013 D52 0.93165 0.00004 0.00000 0.04943 0.04946 0.98111 D53 -1.01860 0.00002 0.00000 0.04102 0.04096 -0.97764 D54 3.01879 0.00003 0.00000 0.03948 0.03949 3.05828 D55 0.97981 0.00005 0.00000 0.04068 0.04063 1.02044 D56 1.10778 0.00006 0.00000 0.03647 0.03617 1.14395 D57 -1.13802 0.00007 0.00000 0.03492 0.03470 -1.10332 D58 3.10619 0.00010 0.00000 0.03612 0.03584 -3.14115 D59 -3.13199 0.00001 0.00000 0.03971 0.03961 -3.09239 D60 0.90540 0.00002 0.00000 0.03816 0.03813 0.94353 D61 -1.13358 0.00005 0.00000 0.03936 0.03928 -1.09430 D62 2.38975 -0.00001 0.00000 -0.02648 -0.02644 2.36331 D63 -1.76869 0.00002 0.00000 -0.02926 -0.02921 -1.79790 D64 0.31535 -0.00002 0.00000 -0.02872 -0.02860 0.28675 D65 -2.38358 0.00005 0.00000 0.01987 0.01988 -2.36370 D66 1.77474 0.00011 0.00000 0.02091 0.02090 1.79565 D67 -0.30885 -0.00001 0.00000 0.01819 0.01813 -0.29071 D68 0.02490 -0.00002 0.00000 -0.04554 -0.04553 -0.02063 D69 1.78934 -0.00002 0.00000 -0.03437 -0.03453 1.75480 D70 -1.89879 -0.00001 0.00000 -0.03370 -0.03382 -1.93261 D71 -1.75849 -0.00001 0.00000 -0.03083 -0.03066 -1.78915 D72 0.00595 -0.00001 0.00000 -0.01967 -0.01966 -0.01372 D73 2.60101 0.00001 0.00000 -0.01899 -0.01895 2.58205 D74 1.93396 0.00001 0.00000 -0.02733 -0.02724 1.90672 D75 -2.58479 0.00001 0.00000 -0.01616 -0.01624 -2.60103 D76 0.01027 0.00002 0.00000 -0.01548 -0.01552 -0.00526 D77 2.15652 0.00005 0.00000 0.00640 0.00603 2.16255 D78 0.18546 0.00001 0.00000 -0.00148 -0.00145 0.18401 D79 -2.47163 0.00002 0.00000 0.00053 0.00054 -2.47108 D80 -2.17628 0.00002 0.00000 0.03157 0.03191 -2.14436 D81 -0.20196 0.00002 0.00000 0.02738 0.02733 -0.17463 D82 2.45940 0.00004 0.00000 0.02793 0.02787 2.48727 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.151550 0.001800 NO RMS Displacement 0.034712 0.001200 NO Predicted change in Energy=-4.544925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816280 0.702745 1.525410 2 6 0 0.826774 -0.708669 1.524488 3 6 0 1.149013 -1.365614 0.350982 4 6 0 2.148250 -0.772721 -0.620834 5 6 0 2.157990 0.785042 -0.601893 6 6 0 1.140183 1.366685 0.356868 7 1 0 0.343730 1.238350 2.344958 8 1 0 0.365348 -1.252504 2.344871 9 1 0 1.018255 -2.445437 0.297759 10 1 0 3.147031 -1.144075 -0.353356 11 1 0 3.152842 1.135767 -0.294320 12 1 0 0.995615 2.444609 0.304216 13 1 0 1.959999 -1.152506 -1.634236 14 1 0 2.005576 1.191614 -1.610561 15 6 0 -2.539079 0.007987 0.170928 16 6 0 -0.679510 -0.702071 -0.868112 17 6 0 -0.676626 0.680812 -0.887893 18 1 0 -2.827006 0.029107 1.225841 19 1 0 -0.356730 -1.369270 -1.655593 20 1 0 -0.339973 1.322903 -1.690154 21 1 0 -3.434798 -0.004958 -0.475034 22 8 0 -1.742966 1.150238 -0.124564 23 8 0 -1.745353 -1.137960 -0.085006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411453 0.000000 3 C 2.401687 1.382943 0.000000 4 C 2.925322 2.520478 1.514736 0.000000 5 C 2.516421 2.919727 2.559557 1.557909 0.000000 6 C 1.382469 2.401803 2.732320 2.559132 1.514418 7 H 1.087122 2.167345 3.377136 4.012059 3.490123 8 H 2.167454 1.087059 2.145348 3.493471 4.006068 9 H 3.385110 2.134922 1.089012 2.217810 3.541803 10 H 3.517514 3.016533 2.130082 1.098641 2.182079 11 H 2.993067 3.481466 3.269351 2.181317 1.098790 12 H 2.134845 3.385370 3.813596 3.540550 2.219529 13 H 3.838413 3.385075 2.155042 1.098481 2.204320 14 H 3.389355 3.850868 3.334782 2.204207 1.098154 15 C 3.684527 3.697929 3.939698 4.817410 4.823227 16 C 3.152751 2.827272 2.295643 2.839431 3.214621 17 C 2.837830 3.163930 3.009257 3.188104 2.850914 18 H 3.717130 3.739466 4.303412 5.367151 5.363043 19 H 3.973408 3.456875 2.508708 2.775162 3.474933 20 H 3.472948 3.977752 3.689369 3.424374 2.777305 21 H 4.751240 4.759652 4.852320 5.637477 5.649732 22 O 3.077727 3.574699 3.862538 4.368709 3.946982 23 O 3.541693 3.064408 2.935858 3.947234 4.381917 6 7 8 9 10 6 C 0.000000 7 H 2.145532 0.000000 8 H 3.378265 2.490948 0.000000 9 H 3.814530 4.268055 2.457650 0.000000 10 H 3.291774 4.562383 3.876847 2.578601 0.000000 11 H 2.127949 3.855830 4.520984 4.210944 2.280614 12 H 1.088849 2.458585 4.269678 4.890103 4.235522 13 H 3.314049 4.915537 4.287914 2.508218 1.746359 14 H 2.156462 4.290693 4.930467 4.224290 2.887720 15 C 3.926525 3.814549 3.840646 4.323193 5.825287 16 C 3.015229 3.890510 3.423151 2.698330 3.886227 17 C 2.306653 3.435594 3.908221 3.748576 4.270398 18 H 4.275841 3.573270 3.617442 4.665912 6.289622 19 H 3.711630 4.826462 4.066785 2.619981 3.744713 20 H 2.526475 4.093498 4.838557 4.471797 4.475735 21 H 4.848084 4.876007 4.893807 5.136422 6.680784 22 O 2.931070 3.234286 4.039341 4.553194 5.406320 23 O 3.846403 3.989466 3.220634 3.081157 4.899742 11 12 13 14 15 11 H 0.000000 12 H 2.593249 0.000000 13 H 2.907653 4.198437 0.000000 14 H 1.746948 2.501277 2.344683 0.000000 15 C 5.821194 4.295224 4.984683 5.022804 0.000000 16 C 4.288800 3.752597 2.785112 3.368525 2.245391 17 C 3.901812 2.707119 3.296949 2.824425 2.245556 18 H 6.268506 4.614810 5.700146 5.722800 1.093705 19 H 4.521656 4.496149 2.326946 3.484342 3.161591 20 H 3.766049 2.649439 3.379445 2.350568 3.166812 21 H 6.688118 5.122125 5.635996 5.684969 1.104422 22 O 4.898772 3.059260 4.614509 4.032550 1.423323 23 O 5.404254 4.527603 4.016212 4.671584 1.417285 16 17 18 19 20 16 C 0.000000 17 C 1.383027 0.000000 18 H 3.087231 3.084919 0.000000 19 H 1.081420 2.212359 4.044797 0.000000 20 H 2.211687 1.081314 4.045030 2.692447 0.000000 21 H 2.869162 2.871976 1.806529 3.567852 3.580179 22 O 2.261603 1.392879 2.062928 3.257855 2.109330 23 O 1.392578 2.257152 2.061635 2.109151 3.256907 21 22 23 21 H 0.000000 22 O 2.078366 0.000000 23 O 2.071242 2.288541 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.808064 0.687095 1.475231 2 6 0 0.819761 -0.724216 1.458981 3 6 0 1.108008 -1.368288 0.269604 4 6 0 2.077786 -0.763929 -0.724733 5 6 0 2.086714 0.793556 -0.689508 6 6 0 1.096965 1.363783 0.304826 7 1 0 0.359294 1.213411 2.313939 8 1 0 0.383079 -1.277274 2.286709 9 1 0 0.976689 -2.447639 0.208749 10 1 0 3.084308 -1.136916 -0.490629 11 1 0 3.089855 1.142177 -0.407528 12 1 0 0.949972 2.442032 0.267911 13 1 0 1.860217 -1.133161 -1.736164 14 1 0 1.904418 1.210628 -1.688888 15 6 0 -2.584978 0.002770 0.212416 16 6 0 -0.756073 -0.694014 -0.888209 17 6 0 -0.754980 0.689003 -0.893348 18 1 0 -2.841851 0.012353 1.275485 19 1 0 -0.455951 -1.352434 -1.691874 20 1 0 -0.442570 1.339972 -1.698258 21 1 0 -3.499252 -0.004381 -0.407100 22 8 0 -1.798877 1.149037 -0.094123 23 8 0 -1.798100 -1.139453 -0.078866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524897 0.9990595 0.9276683 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1406543195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010163 -0.000278 -0.001582 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490561552 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 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 -0.000043177 -0.000030415 0.000043223 2 6 -0.000006471 0.000038909 0.000020469 3 6 0.000065023 -0.000171956 0.000122117 4 6 -0.000060862 0.000111779 -0.000096527 5 6 0.000112144 -0.000152007 0.000086062 6 6 -0.000023293 0.000087250 -0.000189849 7 1 -0.000005724 -0.000002364 0.000003175 8 1 -0.000006908 0.000000359 -0.000008032 9 1 -0.000008191 0.000001830 0.000052467 10 1 0.000009578 0.000069632 0.000045789 11 1 0.000027713 -0.000004530 -0.000019209 12 1 0.000014082 0.000009717 -0.000016221 13 1 0.000027991 -0.000007110 -0.000025637 14 1 -0.000055395 -0.000079855 -0.000016099 15 6 -0.000293180 0.001902170 0.000127467 16 6 -0.000252873 0.000147621 -0.000149573 17 6 0.000104174 0.000650252 0.000088390 18 1 -0.000050801 -0.000192845 0.000005718 19 1 -0.000000575 0.000095527 -0.000059434 20 1 -0.000013407 0.000061244 0.000034648 21 1 -0.000012479 0.000474196 -0.000053879 22 8 -0.000470385 -0.001360571 -0.000207653 23 8 0.000943017 -0.001648833 0.000212589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902170 RMS 0.000390379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512986 RMS 0.000176094 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 12 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03816 0.00065 0.00177 0.00348 0.00513 Eigenvalues --- 0.01333 0.01442 0.01494 0.01613 0.02309 Eigenvalues --- 0.02409 0.02477 0.02807 0.03198 0.03527 Eigenvalues --- 0.03629 0.04080 0.04362 0.04682 0.05124 Eigenvalues --- 0.05196 0.05468 0.06380 0.07203 0.07456 Eigenvalues --- 0.07506 0.07955 0.08522 0.09060 0.09568 Eigenvalues --- 0.10059 0.10331 0.10659 0.11228 0.11809 Eigenvalues --- 0.11869 0.12648 0.14567 0.18650 0.18919 Eigenvalues --- 0.23997 0.25509 0.25869 0.25892 0.28664 Eigenvalues --- 0.29282 0.29886 0.30416 0.31510 0.31906 Eigenvalues --- 0.31946 0.32789 0.34017 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38151 0.38793 0.39440 Eigenvalues --- 0.41529 0.41593 0.43844 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56487 -0.56187 -0.17538 0.17371 0.15473 D82 R21 D11 D5 D71 1 -0.15347 0.12135 0.11670 -0.11564 -0.11490 RFO step: Lambda0=2.036043348D-10 Lambda=-4.99246850D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01345138 RMS(Int)= 0.00010093 Iteration 2 RMS(Cart)= 0.00013065 RMS(Int)= 0.00002511 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 0.00002 0.00000 -0.00003 -0.00004 2.66722 R2 2.61249 0.00011 0.00000 0.00065 0.00064 2.61313 R3 2.05436 0.00000 0.00000 -0.00007 -0.00007 2.05429 R4 2.61338 0.00001 0.00000 -0.00036 -0.00036 2.61302 R5 2.05424 0.00000 0.00000 0.00005 0.00005 2.05429 R6 2.86244 0.00008 0.00000 -0.00020 -0.00019 2.86224 R7 2.05794 0.00000 0.00000 -0.00016 -0.00016 2.05777 R8 4.33814 0.00012 0.00000 0.01059 0.01058 4.34872 R9 2.94402 -0.00012 0.00000 -0.00053 -0.00051 2.94351 R10 2.07613 0.00000 0.00000 0.00015 0.00015 2.07628 R11 2.07583 0.00002 0.00000 -0.00027 -0.00027 2.07556 R12 2.86183 0.00004 0.00000 0.00040 0.00041 2.86224 R13 2.07641 0.00002 0.00000 -0.00012 -0.00012 2.07629 R14 2.07521 -0.00001 0.00000 0.00030 0.00030 2.07551 R15 2.05763 0.00001 0.00000 0.00014 0.00014 2.05777 R16 4.35894 -0.00008 0.00000 -0.01083 -0.01084 4.34811 R17 2.06680 0.00001 0.00000 -0.00018 -0.00018 2.06662 R18 2.08706 0.00004 0.00000 0.00014 0.00014 2.08720 R19 2.68969 -0.00101 0.00000 -0.00569 -0.00567 2.68402 R20 2.67828 0.00151 0.00000 0.00682 0.00684 2.68512 R21 2.61354 0.00020 0.00000 0.00066 0.00063 2.61417 R22 2.04359 -0.00002 0.00000 -0.00007 -0.00007 2.04352 R23 2.63159 0.00020 0.00000 0.00037 0.00037 2.63196 R24 2.04339 0.00001 0.00000 0.00016 0.00016 2.04355 R25 2.63216 -0.00027 0.00000 -0.00014 -0.00014 2.63202 A1 2.06912 0.00004 0.00000 -0.00021 -0.00024 2.06888 A2 2.09023 -0.00002 0.00000 0.00004 0.00004 2.09028 A3 2.09722 -0.00002 0.00000 -0.00047 -0.00046 2.09676 A4 2.06838 -0.00002 0.00000 0.00058 0.00056 2.06894 A5 2.09049 0.00002 0.00000 -0.00021 -0.00020 2.09029 A6 2.09630 0.00001 0.00000 0.00034 0.00035 2.09665 A7 2.10853 -0.00002 0.00000 -0.00225 -0.00228 2.10625 A8 2.07661 0.00001 0.00000 0.00040 0.00039 2.07700 A9 1.69887 -0.00002 0.00000 -0.00040 -0.00039 1.69847 A10 2.02191 0.00001 0.00000 0.00168 0.00171 2.02362 A11 1.64246 -0.00001 0.00000 0.00123 0.00118 1.64364 A12 1.73657 0.00003 0.00000 -0.00042 -0.00040 1.73617 A13 1.96894 0.00006 0.00000 0.00034 0.00024 1.96918 A14 1.88727 -0.00001 0.00000 -0.00120 -0.00117 1.88610 A15 1.92144 0.00000 0.00000 0.00117 0.00121 1.92265 A16 1.90640 -0.00005 0.00000 -0.00080 -0.00077 1.90563 A17 1.93691 -0.00002 0.00000 -0.00026 -0.00023 1.93668 A18 1.83749 0.00002 0.00000 0.00071 0.00070 1.83818 A19 1.96875 0.00001 0.00000 0.00049 0.00040 1.96914 A20 1.90522 -0.00002 0.00000 0.00034 0.00038 1.90560 A21 1.93710 -0.00004 0.00000 -0.00046 -0.00044 1.93666 A22 1.88462 0.00002 0.00000 0.00122 0.00125 1.88587 A23 1.92413 0.00001 0.00000 -0.00132 -0.00129 1.92284 A24 1.83858 0.00002 0.00000 -0.00025 -0.00026 1.83832 A25 2.10381 -0.00005 0.00000 0.00195 0.00193 2.10574 A26 2.07739 0.00000 0.00000 -0.00047 -0.00048 2.07692 A27 1.69995 -0.00002 0.00000 -0.00096 -0.00096 1.69899 A28 2.02510 0.00005 0.00000 -0.00136 -0.00133 2.02377 A29 1.64438 0.00006 0.00000 -0.00020 -0.00024 1.64414 A30 1.73523 -0.00003 0.00000 0.00095 0.00098 1.73620 A31 1.92928 -0.00001 0.00000 0.00054 0.00054 1.92983 A32 1.90922 0.00022 0.00000 0.00331 0.00331 1.91252 A33 1.91476 -0.00014 0.00000 -0.00287 -0.00287 1.91189 A34 1.91943 -0.00042 0.00000 -0.00165 -0.00164 1.91779 A35 1.91676 0.00043 0.00000 0.00133 0.00134 1.91811 A36 1.87355 -0.00007 0.00000 -0.00071 -0.00072 1.87283 A37 1.87020 -0.00003 0.00000 -0.00186 -0.00194 1.86826 A38 1.54142 0.00007 0.00000 0.00382 0.00386 1.54528 A39 1.79315 -0.00012 0.00000 -0.00750 -0.00746 1.78569 A40 2.22165 -0.00009 0.00000 -0.00073 -0.00075 2.22090 A41 1.89929 0.00015 0.00000 0.00254 0.00255 1.90184 A42 2.03177 -0.00003 0.00000 0.00063 0.00063 2.03241 A43 1.86632 0.00000 0.00000 0.00225 0.00217 1.86849 A44 1.54938 -0.00003 0.00000 -0.00291 -0.00287 1.54651 A45 1.77935 0.00008 0.00000 0.00567 0.00573 1.78507 A46 2.22057 0.00005 0.00000 0.00017 0.00016 2.22073 A47 1.90450 -0.00011 0.00000 -0.00292 -0.00291 1.90159 A48 2.03177 0.00004 0.00000 0.00054 0.00054 2.03231 A49 1.84576 0.00053 0.00000 0.00229 0.00225 1.84801 A50 1.85157 -0.00050 0.00000 -0.00403 -0.00405 1.84752 D1 -0.01001 0.00001 0.00000 0.00967 0.00967 -0.00034 D2 -2.89991 -0.00001 0.00000 0.00648 0.00649 -2.89342 D3 2.88624 0.00002 0.00000 0.00667 0.00666 2.89290 D4 -0.00366 0.00000 0.00000 0.00348 0.00348 -0.00018 D5 -0.58116 0.00001 0.00000 -0.00036 -0.00035 -0.58151 D6 2.98775 0.00000 0.00000 -0.00034 -0.00035 2.98740 D7 1.15306 0.00005 0.00000 -0.00074 -0.00078 1.15228 D8 2.80678 0.00000 0.00000 0.00258 0.00260 2.80938 D9 0.09251 -0.00001 0.00000 0.00260 0.00260 0.09511 D10 -1.74219 0.00004 0.00000 0.00220 0.00217 -1.74002 D11 0.58180 -0.00003 0.00000 -0.00094 -0.00095 0.58085 D12 -2.98594 -0.00003 0.00000 -0.00100 -0.00099 -2.98693 D13 -1.15055 -0.00001 0.00000 -0.00163 -0.00159 -1.15214 D14 -2.81235 -0.00002 0.00000 0.00218 0.00216 -2.81018 D15 -0.09690 -0.00001 0.00000 0.00212 0.00212 -0.09478 D16 1.73849 0.00001 0.00000 0.00149 0.00152 1.74001 D17 -0.53163 0.00001 0.00000 -0.01737 -0.01736 -0.54900 D18 1.57865 -0.00002 0.00000 -0.01898 -0.01898 1.55966 D19 -2.70574 0.00000 0.00000 -0.01818 -0.01816 -2.72390 D20 3.02344 0.00001 0.00000 -0.01705 -0.01705 3.00639 D21 -1.14947 -0.00003 0.00000 -0.01866 -0.01867 -1.16814 D22 0.84933 -0.00001 0.00000 -0.01786 -0.01785 0.83148 D23 1.23226 -0.00002 0.00000 -0.01751 -0.01753 1.21474 D24 -2.94065 -0.00005 0.00000 -0.01912 -0.01914 -2.95979 D25 -0.94184 -0.00003 0.00000 -0.01832 -0.01832 -0.96017 D26 1.01498 0.00001 0.00000 -0.01724 -0.01721 0.99778 D27 -3.02192 -0.00007 0.00000 -0.01698 -0.01698 -3.03890 D28 -0.98480 -0.00010 0.00000 -0.01603 -0.01602 -1.00082 D29 -1.11087 0.00004 0.00000 -0.01511 -0.01505 -1.12592 D30 1.13541 -0.00004 0.00000 -0.01485 -0.01482 1.12059 D31 -3.11065 -0.00007 0.00000 -0.01390 -0.01386 -3.12452 D32 3.12895 0.00002 0.00000 -0.01704 -0.01701 3.11194 D33 -0.90795 -0.00006 0.00000 -0.01678 -0.01678 -0.92473 D34 1.12917 -0.00008 0.00000 -0.01583 -0.01582 1.11335 D35 -0.02698 -0.00002 0.00000 0.02476 0.02477 -0.00221 D36 2.06809 0.00000 0.00000 0.02686 0.02686 2.09494 D37 -2.19614 -0.00001 0.00000 0.02650 0.02651 -2.16963 D38 -2.12631 -0.00001 0.00000 0.02661 0.02662 -2.09969 D39 -0.03125 0.00001 0.00000 0.02871 0.02871 -0.00254 D40 1.98771 0.00000 0.00000 0.02835 0.02836 2.01608 D41 2.13864 0.00001 0.00000 0.02637 0.02636 2.16500 D42 -2.04948 0.00003 0.00000 0.02847 0.02845 -2.02103 D43 -0.03052 0.00002 0.00000 0.02810 0.02810 -0.00241 D44 0.57031 -0.00001 0.00000 -0.01793 -0.01793 0.55238 D45 -2.98639 -0.00001 0.00000 -0.01777 -0.01776 -3.00415 D46 -1.19515 -0.00001 0.00000 -0.01705 -0.01703 -1.21218 D47 -1.53656 -0.00001 0.00000 -0.01950 -0.01950 -1.55607 D48 1.18993 -0.00001 0.00000 -0.01934 -0.01933 1.17059 D49 2.98117 0.00000 0.00000 -0.01862 -0.01860 2.96256 D50 2.74657 -0.00005 0.00000 -0.01919 -0.01920 2.72736 D51 -0.81013 -0.00005 0.00000 -0.01903 -0.01903 -0.82916 D52 0.98111 -0.00005 0.00000 -0.01831 -0.01830 0.96281 D53 -0.97764 0.00000 0.00000 -0.01743 -0.01745 -0.99509 D54 3.05828 -0.00005 0.00000 -0.01701 -0.01701 3.04126 D55 1.02044 -0.00009 0.00000 -0.01738 -0.01739 1.00305 D56 1.14395 -0.00005 0.00000 -0.01563 -0.01568 1.12827 D57 -1.10332 -0.00009 0.00000 -0.01522 -0.01525 -1.11857 D58 -3.14115 -0.00014 0.00000 -0.01558 -0.01562 3.12641 D59 -3.09239 0.00001 0.00000 -0.01691 -0.01694 -3.10932 D60 0.94353 -0.00003 0.00000 -0.01650 -0.01650 0.92703 D61 -1.09430 -0.00008 0.00000 -0.01687 -0.01688 -1.11118 D62 2.36331 -0.00005 0.00000 0.00789 0.00790 2.37121 D63 -1.79790 -0.00019 0.00000 0.00965 0.00966 -1.78824 D64 0.28675 0.00004 0.00000 0.00990 0.00993 0.29668 D65 -2.36370 -0.00011 0.00000 -0.00832 -0.00832 -2.37202 D66 1.79565 -0.00028 0.00000 -0.00801 -0.00801 1.78764 D67 -0.29071 0.00003 0.00000 -0.00636 -0.00637 -0.29708 D68 -0.02063 0.00003 0.00000 0.01915 0.01915 -0.00148 D69 1.75480 0.00001 0.00000 0.01722 0.01720 1.77200 D70 -1.93261 -0.00001 0.00000 0.01287 0.01285 -1.91976 D71 -1.78915 0.00000 0.00000 0.01592 0.01595 -1.77320 D72 -0.01372 -0.00001 0.00000 0.01399 0.01399 0.00028 D73 2.58205 -0.00004 0.00000 0.00964 0.00964 2.59170 D74 1.90672 -0.00005 0.00000 0.01079 0.01080 1.91752 D75 -2.60103 -0.00007 0.00000 0.00886 0.00884 -2.59219 D76 -0.00526 -0.00009 0.00000 0.00450 0.00449 -0.00077 D77 2.16255 -0.00005 0.00000 -0.00370 -0.00377 2.15878 D78 0.18401 -0.00003 0.00000 0.00091 0.00092 0.18493 D79 -2.47108 -0.00004 0.00000 -0.00302 -0.00303 -2.47411 D80 -2.14436 -0.00005 0.00000 -0.01324 -0.01318 -2.15755 D81 -0.17463 -0.00006 0.00000 -0.00917 -0.00918 -0.18382 D82 2.48727 -0.00007 0.00000 -0.01297 -0.01299 2.47428 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.053084 0.001800 NO RMS Displacement 0.013448 0.001200 NO Predicted change in Energy=-2.547945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822100 0.705334 1.524969 2 6 0 0.822926 -0.706099 1.524848 3 6 0 1.145905 -1.366483 0.353704 4 6 0 2.153177 -0.778400 -0.612567 5 6 0 2.153731 0.779240 -0.611160 6 6 0 1.144727 1.366244 0.353957 7 1 0 0.354950 1.244652 2.345126 8 1 0 0.356560 -1.246118 2.344991 9 1 0 1.008870 -2.445463 0.300953 10 1 0 3.150597 -1.140064 -0.327009 11 1 0 3.150690 1.139645 -0.322411 12 1 0 1.006852 2.445130 0.301511 13 1 0 1.980948 -1.170386 -1.624015 14 1 0 1.984222 1.173136 -1.622298 15 6 0 -2.540483 0.000955 0.170273 16 6 0 -0.678885 -0.692301 -0.875661 17 6 0 -0.678366 0.691056 -0.876765 18 1 0 -2.835151 0.001839 1.223437 19 1 0 -0.350540 -1.347589 -1.670759 20 1 0 -0.349703 1.344688 -1.673113 21 1 0 -3.431744 0.000581 -0.482084 22 8 0 -1.743193 1.144452 -0.101862 23 8 0 -1.743345 -1.143975 -0.099301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 C 2.401902 1.382752 0.000000 4 C 2.922720 2.518598 1.514634 0.000000 5 C 2.518283 2.922294 2.559453 1.557640 0.000000 6 C 1.382809 2.401905 2.732727 2.559422 1.514633 7 H 1.087084 2.167322 3.377780 4.009277 3.491683 8 H 2.167332 1.087084 2.145409 3.491953 4.008831 9 H 3.385353 2.134920 1.088926 2.218796 3.541379 10 H 3.501030 3.005953 2.129184 1.098723 2.181332 11 H 3.003960 3.498232 3.279782 2.181312 1.098725 12 H 2.134918 3.385355 3.814506 3.541292 2.218894 13 H 3.844132 3.387022 2.155718 1.098337 2.203808 14 H 3.387426 3.845083 3.325210 2.203769 1.098311 15 C 3.693009 3.694228 3.936114 4.821895 4.822033 16 C 3.157430 2.831620 2.301243 2.845559 3.202984 17 C 2.831948 3.158112 3.012555 3.201053 2.845891 18 H 3.736484 3.738122 4.298552 5.372439 5.372061 19 H 3.975205 3.464165 2.517569 2.777110 3.452176 20 H 3.465491 3.975895 3.700713 3.449154 2.777527 21 H 4.756062 4.757036 4.849977 5.640494 5.640966 22 O 3.069223 3.557484 3.854766 4.374915 3.946996 23 O 3.555236 3.068443 2.933000 3.947147 4.375837 6 7 8 9 10 6 C 0.000000 7 H 2.145527 0.000000 8 H 3.377848 2.490770 0.000000 9 H 3.814496 4.268864 2.458053 0.000000 10 H 3.281587 4.543437 3.867489 2.585614 0.000000 11 H 2.129016 3.865611 4.540272 4.222438 2.279714 12 H 1.088924 2.458147 4.268958 4.890594 4.224252 13 H 3.323572 4.922434 4.289217 2.505246 1.746775 14 H 2.155836 4.289534 4.923561 4.212418 2.896394 15 C 3.934276 3.828877 3.831115 4.312765 5.825599 16 C 3.012496 3.897958 3.428040 2.703056 3.894412 17 C 2.300919 3.428527 3.899158 3.751205 4.279742 18 H 4.296164 3.602709 3.605870 4.649383 6.287846 19 H 3.701377 4.831642 4.078790 2.634572 3.755887 20 H 2.518492 4.080783 4.832830 4.484183 4.498676 21 H 4.848514 4.886705 4.888543 5.129847 6.682240 22 O 2.932072 3.224902 4.013835 4.541321 5.405450 23 O 3.853259 4.010437 3.224065 3.070628 4.899238 11 12 13 14 15 11 H 0.000000 12 H 2.586429 0.000000 13 H 2.898054 4.210520 0.000000 14 H 1.746847 2.504848 2.343525 0.000000 15 C 5.824844 4.309849 5.003483 5.006024 0.000000 16 C 4.281093 3.751123 2.804159 3.336085 2.245024 17 C 3.894896 2.702790 3.330961 2.806706 2.244996 18 H 6.286060 4.645493 5.716372 5.718086 1.093611 19 H 4.501443 4.485207 2.338679 3.436207 3.162882 20 H 3.757551 2.636353 3.429276 2.340773 3.162785 21 H 6.682171 5.127473 5.654414 5.657532 1.104499 22 O 4.898853 3.068749 4.641622 4.025690 1.420322 23 O 5.405208 4.539373 4.024401 4.645781 1.420902 16 17 18 19 20 16 C 0.000000 17 C 1.383358 0.000000 18 H 3.088289 3.088299 0.000000 19 H 1.081385 2.212232 4.046063 0.000000 20 H 2.212152 1.081399 4.046072 2.692278 0.000000 21 H 2.865872 2.865941 1.806856 3.567118 3.567093 22 O 2.259465 1.392803 2.062608 3.257483 2.109678 23 O 1.392774 2.259639 2.062660 2.109703 3.257693 21 22 23 21 H 0.000000 22 O 2.074660 0.000000 23 O 2.075385 2.288428 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.813144 0.704147 1.467568 2 6 0 0.814206 -0.707284 1.466164 3 6 0 1.103563 -1.366565 0.285646 4 6 0 2.082596 -0.777428 -0.708601 5 6 0 2.082926 0.780210 -0.705820 6 6 0 1.101929 1.366161 0.288373 7 1 0 0.369626 1.242646 2.301273 8 1 0 0.371654 -1.248122 2.298867 9 1 0 0.965254 -2.445525 0.235885 10 1 0 3.087861 -1.139151 -0.452101 11 1 0 3.087699 1.140554 -0.445473 12 1 0 0.962422 2.445066 0.240868 13 1 0 1.881485 -1.168550 -1.715041 14 1 0 1.884410 1.174971 -1.711326 15 6 0 -2.586802 0.000315 0.209278 16 6 0 -0.755862 -0.691649 -0.890256 17 6 0 -0.755611 0.691709 -0.890139 18 1 0 -2.851133 0.000207 1.270463 19 1 0 -0.450353 -1.346167 -1.695031 20 1 0 -0.450041 1.346111 -1.695005 21 1 0 -3.496414 0.000346 -0.417240 22 8 0 -1.797843 1.144209 -0.084599 23 8 0 -1.797533 -1.144219 -0.084078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530985 0.9989946 0.9274240 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1271098390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004017 0.000081 0.000311 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586233 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 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 -0.000004548 -0.000000636 -0.000003994 2 6 0.000004513 0.000015299 0.000024480 3 6 -0.000005369 -0.000013392 -0.000021525 4 6 -0.000003780 -0.000012509 -0.000010493 5 6 -0.000007495 0.000006335 -0.000005089 6 6 -0.000001323 0.000000391 0.000013189 7 1 -0.000006345 -0.000000917 -0.000003409 8 1 -0.000003649 0.000003281 -0.000002056 9 1 0.000007015 -0.000002992 0.000008062 10 1 -0.000002545 -0.000000320 0.000001110 11 1 -0.000000799 0.000002970 -0.000003328 12 1 0.000000365 0.000000524 -0.000005886 13 1 0.000003001 -0.000001554 -0.000000433 14 1 -0.000001361 -0.000001592 -0.000001588 15 6 0.000014773 -0.000174012 -0.000026135 16 6 0.000005789 -0.000059269 -0.000010783 17 6 -0.000025061 -0.000016053 -0.000002457 18 1 -0.000001494 0.000017388 0.000000098 19 1 -0.000006281 0.000003041 -0.000010315 20 1 -0.000000558 0.000002106 0.000002415 21 1 0.000007378 -0.000045420 -0.000003340 22 8 0.000073874 0.000114889 0.000057573 23 8 -0.000046103 0.000162443 0.000003903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174012 RMS 0.000036368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135325 RMS 0.000016935 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03773 0.00041 0.00197 0.00351 0.00519 Eigenvalues --- 0.01331 0.01438 0.01494 0.01608 0.02319 Eigenvalues --- 0.02399 0.02475 0.02787 0.03204 0.03526 Eigenvalues --- 0.03630 0.04080 0.04361 0.04681 0.05095 Eigenvalues --- 0.05196 0.05465 0.06211 0.07202 0.07451 Eigenvalues --- 0.07506 0.07955 0.08522 0.09044 0.09566 Eigenvalues --- 0.10092 0.10370 0.10661 0.11244 0.11810 Eigenvalues --- 0.11869 0.12647 0.14567 0.18652 0.18914 Eigenvalues --- 0.23980 0.25504 0.25850 0.25894 0.28661 Eigenvalues --- 0.29255 0.29886 0.30415 0.31510 0.31902 Eigenvalues --- 0.31936 0.32798 0.34021 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38185 0.38793 0.39474 Eigenvalues --- 0.41531 0.41592 0.43845 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56451 -0.56169 -0.17582 0.17582 0.15414 D82 R21 D69 D11 D5 1 -0.15365 0.12073 0.11549 0.11531 -0.11515 RFO step: Lambda0=2.549927255D-09 Lambda=-7.39640235D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194118 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61313 0.00000 0.00000 -0.00007 -0.00007 2.61306 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61302 0.00003 0.00000 0.00006 0.00006 2.61308 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34872 0.00000 0.00000 -0.00058 -0.00058 4.34814 R9 2.94351 0.00002 0.00000 0.00001 0.00001 2.94353 R10 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R11 2.07556 0.00000 0.00000 -0.00005 -0.00005 2.07551 R12 2.86224 0.00001 0.00000 0.00001 0.00001 2.86225 R13 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R14 2.07551 0.00000 0.00000 0.00004 0.00004 2.07554 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R16 4.34811 -0.00002 0.00000 0.00041 0.00041 4.34851 R17 2.06662 0.00000 0.00000 -0.00006 -0.00006 2.06656 R18 2.08720 0.00000 0.00000 0.00005 0.00005 2.08725 R19 2.68402 0.00010 0.00000 0.00055 0.00055 2.68457 R20 2.68512 -0.00014 0.00000 -0.00090 -0.00090 2.68422 R21 2.61417 0.00001 0.00000 0.00008 0.00008 2.61424 R22 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R23 2.63196 -0.00004 0.00000 0.00013 0.00013 2.63209 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R25 2.63202 0.00001 0.00000 0.00008 0.00008 2.63209 A1 2.06888 0.00000 0.00000 0.00009 0.00009 2.06896 A2 2.09028 0.00000 0.00000 -0.00003 -0.00003 2.09024 A3 2.09676 0.00000 0.00000 -0.00012 -0.00012 2.09663 A4 2.06894 0.00000 0.00000 -0.00003 -0.00004 2.06891 A5 2.09029 0.00000 0.00000 -0.00005 -0.00005 2.09025 A6 2.09665 0.00000 0.00000 0.00008 0.00008 2.09673 A7 2.10625 0.00000 0.00000 -0.00038 -0.00038 2.10587 A8 2.07700 0.00000 0.00000 -0.00003 -0.00003 2.07697 A9 1.69847 0.00000 0.00000 0.00014 0.00014 1.69862 A10 2.02362 0.00000 0.00000 0.00014 0.00014 2.02377 A11 1.64364 0.00000 0.00000 0.00056 0.00056 1.64421 A12 1.73617 0.00001 0.00000 -0.00006 -0.00006 1.73610 A13 1.96918 0.00000 0.00000 0.00001 0.00001 1.96918 A14 1.88610 0.00000 0.00000 -0.00023 -0.00023 1.88586 A15 1.92265 0.00000 0.00000 0.00018 0.00018 1.92283 A16 1.90563 0.00000 0.00000 -0.00005 -0.00005 1.90558 A17 1.93668 0.00000 0.00000 -0.00003 -0.00003 1.93665 A18 1.83818 0.00000 0.00000 0.00012 0.00012 1.83831 A19 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A20 1.90560 0.00000 0.00000 0.00001 0.00001 1.90561 A21 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A22 1.88587 0.00000 0.00000 0.00020 0.00020 1.88607 A23 1.92284 0.00000 0.00000 -0.00016 -0.00016 1.92268 A24 1.83832 0.00000 0.00000 -0.00010 -0.00010 1.83822 A25 2.10574 0.00000 0.00000 0.00049 0.00049 2.10623 A26 2.07692 0.00000 0.00000 0.00002 0.00002 2.07694 A27 1.69899 0.00000 0.00000 -0.00061 -0.00061 1.69838 A28 2.02377 0.00000 0.00000 -0.00014 -0.00014 2.02363 A29 1.64414 0.00000 0.00000 -0.00045 -0.00045 1.64369 A30 1.73620 0.00000 0.00000 0.00020 0.00020 1.73640 A31 1.92983 0.00000 0.00000 0.00017 0.00017 1.93000 A32 1.91252 -0.00002 0.00000 -0.00044 -0.00044 1.91208 A33 1.91189 0.00001 0.00000 0.00040 0.00040 1.91229 A34 1.91779 0.00004 0.00000 0.00024 0.00024 1.91803 A35 1.91811 -0.00004 0.00000 -0.00020 -0.00020 1.91791 A36 1.87283 0.00001 0.00000 -0.00018 -0.00018 1.87264 A37 1.86826 0.00000 0.00000 0.00019 0.00018 1.86844 A38 1.54528 0.00001 0.00000 0.00094 0.00094 1.54623 A39 1.78569 0.00000 0.00000 -0.00104 -0.00104 1.78465 A40 2.22090 0.00001 0.00000 -0.00001 -0.00001 2.22090 A41 1.90184 -0.00002 0.00000 -0.00028 -0.00028 1.90156 A42 2.03241 0.00001 0.00000 0.00017 0.00017 2.03258 A43 1.86849 0.00001 0.00000 -0.00016 -0.00016 1.86832 A44 1.54651 0.00000 0.00000 -0.00070 -0.00069 1.54581 A45 1.78507 -0.00002 0.00000 0.00005 0.00006 1.78513 A46 2.22073 -0.00001 0.00000 0.00019 0.00019 2.22092 A47 1.90159 0.00001 0.00000 -0.00001 -0.00001 1.90159 A48 2.03231 0.00000 0.00000 0.00029 0.00029 2.03260 A49 1.84801 -0.00006 0.00000 -0.00076 -0.00076 1.84725 A50 1.84752 0.00005 0.00000 -0.00012 -0.00012 1.84740 D1 -0.00034 0.00000 0.00000 0.00074 0.00074 0.00040 D2 -2.89342 0.00000 0.00000 0.00074 0.00074 -2.89268 D3 2.89290 0.00000 0.00000 0.00042 0.00042 2.89332 D4 -0.00018 0.00000 0.00000 0.00041 0.00041 0.00023 D5 -0.58151 0.00001 0.00000 0.00069 0.00069 -0.58082 D6 2.98740 0.00000 0.00000 -0.00025 -0.00025 2.98715 D7 1.15228 0.00000 0.00000 -0.00012 -0.00012 1.15216 D8 2.80938 0.00001 0.00000 0.00100 0.00100 2.81038 D9 0.09511 0.00000 0.00000 0.00006 0.00006 0.09517 D10 -1.74002 0.00000 0.00000 0.00020 0.00020 -1.73982 D11 0.58085 0.00000 0.00000 0.00029 0.00029 0.58114 D12 -2.98693 0.00000 0.00000 -0.00038 -0.00038 -2.98731 D13 -1.15214 0.00000 0.00000 -0.00038 -0.00038 -1.15252 D14 -2.81018 0.00000 0.00000 0.00028 0.00028 -2.80990 D15 -0.09478 0.00000 0.00000 -0.00039 -0.00039 -0.09517 D16 1.74001 0.00000 0.00000 -0.00039 -0.00039 1.73962 D17 -0.54900 0.00000 0.00000 -0.00282 -0.00282 -0.55182 D18 1.55966 0.00000 0.00000 -0.00304 -0.00304 1.55663 D19 -2.72390 0.00000 0.00000 -0.00292 -0.00292 -2.72682 D20 3.00639 0.00000 0.00000 -0.00213 -0.00213 3.00426 D21 -1.16814 0.00000 0.00000 -0.00234 -0.00234 -1.17048 D22 0.83148 0.00000 0.00000 -0.00223 -0.00223 0.82925 D23 1.21474 0.00000 0.00000 -0.00237 -0.00238 1.21236 D24 -2.95979 0.00000 0.00000 -0.00259 -0.00259 -2.96238 D25 -0.96017 0.00000 0.00000 -0.00248 -0.00248 -0.96265 D26 0.99778 -0.00001 0.00000 -0.00202 -0.00202 0.99575 D27 -3.03890 0.00000 0.00000 -0.00164 -0.00164 -3.04053 D28 -1.00082 0.00001 0.00000 -0.00133 -0.00133 -1.00215 D29 -1.12592 -0.00001 0.00000 -0.00177 -0.00177 -1.12768 D30 1.12059 0.00000 0.00000 -0.00138 -0.00138 1.11921 D31 -3.12452 0.00001 0.00000 -0.00107 -0.00107 -3.12559 D32 3.11194 -0.00001 0.00000 -0.00203 -0.00203 3.10991 D33 -0.92473 0.00000 0.00000 -0.00165 -0.00165 -0.92638 D34 1.11335 0.00001 0.00000 -0.00134 -0.00134 1.11201 D35 -0.00221 0.00000 0.00000 0.00397 0.00397 0.00175 D36 2.09494 0.00000 0.00000 0.00424 0.00424 2.09918 D37 -2.16963 0.00000 0.00000 0.00414 0.00414 -2.16549 D38 -2.09969 0.00000 0.00000 0.00429 0.00429 -2.09541 D39 -0.00254 0.00000 0.00000 0.00456 0.00456 0.00202 D40 2.01608 0.00000 0.00000 0.00446 0.00446 2.02053 D41 2.16500 0.00000 0.00000 0.00419 0.00419 2.16919 D42 -2.02103 0.00000 0.00000 0.00446 0.00446 -2.01657 D43 -0.00241 0.00000 0.00000 0.00436 0.00436 0.00195 D44 0.55238 0.00000 0.00000 -0.00320 -0.00320 0.54918 D45 -3.00415 0.00000 0.00000 -0.00225 -0.00225 -3.00640 D46 -1.21218 0.00000 0.00000 -0.00229 -0.00229 -1.21447 D47 -1.55607 0.00000 0.00000 -0.00336 -0.00336 -1.55943 D48 1.17059 0.00000 0.00000 -0.00242 -0.00242 1.16817 D49 2.96256 0.00000 0.00000 -0.00246 -0.00246 2.96011 D50 2.72736 0.00000 0.00000 -0.00327 -0.00327 2.72410 D51 -0.82916 0.00000 0.00000 -0.00232 -0.00232 -0.83149 D52 0.96281 0.00000 0.00000 -0.00236 -0.00236 0.96045 D53 -0.99509 -0.00001 0.00000 -0.00216 -0.00216 -0.99726 D54 3.04126 0.00000 0.00000 -0.00207 -0.00207 3.03919 D55 1.00305 0.00000 0.00000 -0.00221 -0.00221 1.00084 D56 1.12827 -0.00001 0.00000 -0.00185 -0.00185 1.12642 D57 -1.11857 0.00000 0.00000 -0.00176 -0.00176 -1.12032 D58 3.12641 0.00000 0.00000 -0.00190 -0.00190 3.12451 D59 -3.10932 -0.00001 0.00000 -0.00207 -0.00207 -3.11139 D60 0.92703 0.00000 0.00000 -0.00197 -0.00197 0.92506 D61 -1.11118 0.00000 0.00000 -0.00211 -0.00211 -1.11329 D62 2.37121 0.00001 0.00000 0.00417 0.00417 2.37538 D63 -1.78824 0.00003 0.00000 0.00425 0.00425 -1.78399 D64 0.29668 0.00001 0.00000 0.00404 0.00404 0.30072 D65 -2.37202 0.00000 0.00000 -0.00303 -0.00303 -2.37505 D66 1.78764 0.00001 0.00000 -0.00337 -0.00337 1.78427 D67 -0.29708 -0.00002 0.00000 -0.00344 -0.00345 -0.30053 D68 -0.00148 0.00000 0.00000 0.00234 0.00234 0.00086 D69 1.77200 0.00001 0.00000 0.00136 0.00136 1.77336 D70 -1.91976 0.00002 0.00000 0.00235 0.00235 -1.91741 D71 -1.77320 -0.00001 0.00000 0.00092 0.00092 -1.77228 D72 0.00028 0.00000 0.00000 -0.00006 -0.00006 0.00022 D73 2.59170 0.00001 0.00000 0.00094 0.00094 2.59264 D74 1.91752 0.00000 0.00000 0.00110 0.00110 1.91862 D75 -2.59219 0.00000 0.00000 0.00012 0.00013 -2.59206 D76 -0.00077 0.00001 0.00000 0.00112 0.00112 0.00035 D77 2.15878 0.00000 0.00000 0.00109 0.00109 2.15987 D78 0.18493 0.00001 0.00000 0.00148 0.00148 0.18640 D79 -2.47411 0.00001 0.00000 0.00168 0.00168 -2.47243 D80 -2.15755 0.00000 0.00000 -0.00296 -0.00295 -2.16050 D81 -0.18382 0.00000 0.00000 -0.00311 -0.00311 -0.18693 D82 2.47428 0.00001 0.00000 -0.00226 -0.00226 2.47202 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008455 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-3.686309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823253 0.705676 1.525035 2 6 0 0.822574 -0.705756 1.524850 3 6 0 1.145180 -1.366402 0.353716 4 6 0 2.153685 -0.779039 -0.611704 5 6 0 2.153195 0.778609 -0.612561 6 6 0 1.146008 1.366386 0.353988 7 1 0 0.356791 1.245420 2.345296 8 1 0 0.355405 -1.245267 2.344863 9 1 0 1.007346 -2.445281 0.300996 10 1 0 3.150792 -1.139568 -0.323610 11 1 0 3.150641 1.140110 -0.326885 12 1 0 1.009012 2.445394 0.301648 13 1 0 1.983653 -1.172567 -1.622898 14 1 0 1.980948 1.170950 -1.623861 15 6 0 -2.540753 -0.000450 0.169880 16 6 0 -0.678647 -0.691150 -0.875915 17 6 0 -0.678876 0.692248 -0.875058 18 1 0 -2.838270 -0.001182 1.222208 19 1 0 -0.350433 -1.345137 -1.672160 20 1 0 -0.351059 1.347348 -1.670550 21 1 0 -3.430148 -0.000087 -0.485061 22 8 0 -1.742774 1.143972 -0.097830 23 8 0 -1.742677 -1.144153 -0.099620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411432 0.000000 3 C 2.401902 1.382781 0.000000 4 C 2.922341 2.518351 1.514633 0.000000 5 C 2.518607 2.922741 2.559464 1.557648 0.000000 6 C 1.382772 2.401936 2.732788 2.559457 1.514637 7 H 1.087078 2.167296 3.377805 4.008879 3.491977 8 H 2.167297 1.087078 2.145480 3.491771 4.009298 9 H 3.385363 2.134925 1.088924 2.218891 3.541330 10 H 3.498550 3.004263 2.129014 1.098727 2.181305 11 H 3.005840 3.500862 3.281416 2.181324 1.098722 12 H 2.134901 3.385369 3.814582 3.541391 2.218807 13 H 3.844972 3.387379 2.155832 1.098312 2.203772 14 H 3.387076 3.844247 3.323774 2.203805 1.098330 15 C 3.694806 3.693963 3.935190 4.822325 4.822063 16 C 3.157750 2.831528 2.300935 2.845987 3.201387 17 C 2.831434 3.157265 3.012491 3.202725 2.845522 18 H 3.741404 3.740294 4.299533 5.374748 5.374866 19 H 3.975604 3.464914 2.518230 2.777705 3.449812 20 H 3.464464 3.975327 3.701462 3.452017 2.777426 21 H 4.757101 4.756402 4.848091 5.639326 5.638825 22 O 3.067619 3.554658 3.853070 4.375435 3.946773 23 O 3.556033 3.067835 2.931659 3.946794 4.374694 6 7 8 9 10 6 C 0.000000 7 H 2.145415 0.000000 8 H 3.377774 2.490687 0.000000 9 H 3.814555 4.268917 2.458139 0.000000 10 H 3.279955 4.540668 3.866019 2.586383 0.000000 11 H 2.129165 3.867459 4.543302 4.224094 2.279680 12 H 1.088929 2.458013 4.268829 4.890675 4.222572 13 H 3.325058 4.923404 4.289476 2.504865 1.746841 14 H 2.155738 4.289247 4.922526 4.210713 2.897876 15 C 3.936285 3.831499 3.829863 4.310845 5.825358 16 C 3.012554 3.898543 3.427786 2.702715 3.894961 17 C 2.301134 3.427723 3.897639 3.751071 4.280888 18 H 4.300990 3.608845 3.606614 4.648765 6.289224 19 H 3.700941 4.832298 4.079786 2.635759 3.757582 20 H 2.518000 4.079027 4.831591 4.485118 4.501328 21 H 4.848964 4.889081 4.887674 5.127203 6.680812 22 O 2.932348 3.222938 4.009684 4.539268 5.404861 23 O 3.853967 4.011913 3.222991 3.068559 4.898595 11 12 13 14 15 11 H 0.000000 12 H 2.585612 0.000000 13 H 2.896547 4.212296 0.000000 14 H 1.746791 2.505284 2.343519 0.000000 15 C 5.825771 4.312812 5.005812 5.003545 0.000000 16 C 4.279999 3.751367 2.806704 3.331709 2.244591 17 C 3.894390 2.703169 3.335545 2.804376 2.244618 18 H 6.290413 4.651317 5.719940 5.718292 1.093577 19 H 4.499304 4.484655 2.340975 3.430505 3.162086 20 H 3.756365 2.635349 3.435567 2.339135 3.162040 21 H 6.680707 5.128882 5.654965 5.652270 1.104524 22 O 4.898774 3.070115 4.645260 4.024376 1.420613 23 O 5.405004 4.540667 4.025757 4.642025 1.420426 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089037 3.089070 0.000000 19 H 1.081401 2.212280 4.046346 0.000000 20 H 2.212291 1.081400 4.046332 2.692485 0.000000 21 H 2.863755 2.863725 1.806955 3.564128 3.563952 22 O 2.259526 1.392844 2.062521 3.257728 2.109900 23 O 1.392841 2.259501 2.062507 2.109886 3.257606 21 22 23 21 H 0.000000 22 O 2.075103 0.000000 23 O 2.074852 2.288126 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.813909 0.706451 1.466449 2 6 0 0.813144 -0.704980 1.467068 3 6 0 1.102298 -1.366299 0.287606 4 6 0 2.082994 -0.779545 -0.706411 5 6 0 2.082570 0.778101 -0.708119 6 6 0 1.103292 1.366488 0.286336 7 1 0 0.370979 1.246684 2.299336 8 1 0 0.369437 -1.244003 2.300326 9 1 0 0.962959 -2.445197 0.239425 10 1 0 3.087864 -1.139989 -0.446570 11 1 0 3.087752 1.139687 -0.451107 12 1 0 0.964927 2.445477 0.237311 13 1 0 1.884270 -1.173621 -1.712146 14 1 0 1.881674 1.169896 -1.714334 15 6 0 -2.587291 -0.000178 0.207838 16 6 0 -0.755698 -0.691594 -0.890071 17 6 0 -0.755823 0.691804 -0.889976 18 1 0 -2.854782 -0.000305 1.268196 19 1 0 -0.450284 -1.346046 -1.694958 20 1 0 -0.450707 1.346439 -1.694827 21 1 0 -3.494940 -0.000112 -0.421563 22 8 0 -1.797176 1.144038 -0.083078 23 8 0 -1.797263 -1.144088 -0.083599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533861 0.9990803 0.9274590 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1478412926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000612 0.000034 0.000119 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586501 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0093 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 0.000001699 -0.000000006 0.000002025 2 6 0.000002477 -0.000003366 -0.000002292 3 6 -0.000004002 0.000004778 0.000002586 4 6 -0.000000836 -0.000005004 0.000002005 5 6 -0.000001187 0.000007065 0.000000439 6 6 0.000003522 -0.000001593 -0.000003659 7 1 0.000000866 -0.000000268 -0.000000138 8 1 0.000000987 -0.000000357 -0.000000036 9 1 0.000003824 -0.000000164 -0.000000198 10 1 -0.000001017 -0.000004023 -0.000005736 11 1 -0.000001383 0.000001661 -0.000000862 12 1 -0.000001745 -0.000000181 -0.000001104 13 1 -0.000004119 -0.000000411 -0.000000220 14 1 0.000001761 0.000002507 0.000000138 15 6 -0.000005081 0.000055889 0.000007085 16 6 0.000007083 0.000014863 0.000001964 17 6 -0.000006224 0.000012202 -0.000004408 18 1 -0.000002475 -0.000005194 0.000001716 19 1 -0.000004889 0.000001961 -0.000002566 20 1 0.000001379 -0.000001469 -0.000000559 21 1 0.000002415 0.000015806 -0.000001059 22 8 -0.000011279 -0.000040643 -0.000008159 23 8 0.000018223 -0.000054052 0.000013038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055889 RMS 0.000011777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042937 RMS 0.000005662 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03749 0.00057 0.00222 0.00327 0.00513 Eigenvalues --- 0.01329 0.01428 0.01493 0.01602 0.02318 Eigenvalues --- 0.02376 0.02473 0.02764 0.03206 0.03519 Eigenvalues --- 0.03630 0.04080 0.04362 0.04684 0.05077 Eigenvalues --- 0.05194 0.05462 0.06129 0.07200 0.07451 Eigenvalues --- 0.07507 0.07955 0.08522 0.09044 0.09559 Eigenvalues --- 0.10150 0.10369 0.10660 0.11290 0.11810 Eigenvalues --- 0.11869 0.12656 0.14568 0.18654 0.18900 Eigenvalues --- 0.24061 0.25505 0.25850 0.25895 0.28663 Eigenvalues --- 0.29271 0.29886 0.30416 0.31510 0.31905 Eigenvalues --- 0.31935 0.32802 0.34023 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38190 0.38793 0.39481 Eigenvalues --- 0.41531 0.41599 0.43845 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 0.56330 0.56178 0.17687 -0.17630 -0.15464 D82 R21 D11 D5 D69 1 0.15366 -0.12027 -0.11553 0.11498 -0.11479 RFO step: Lambda0=2.092215290D-13 Lambda=-7.60786069D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071129 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61308 0.00000 0.00000 -0.00001 -0.00001 2.61307 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34814 0.00000 0.00000 -0.00007 -0.00007 4.34806 R9 2.94353 0.00001 0.00000 0.00003 0.00003 2.94355 R10 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R11 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R12 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07553 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34851 0.00000 0.00000 0.00005 0.00005 4.34856 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68457 -0.00003 0.00000 -0.00016 -0.00016 2.68441 R20 2.68422 0.00004 0.00000 0.00016 0.00016 2.68438 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R23 2.63209 0.00002 0.00000 0.00002 0.00002 2.63211 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63209 -0.00001 0.00000 0.00004 0.00004 2.63213 A1 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06894 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09663 0.00000 0.00000 0.00005 0.00005 2.09668 A4 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09673 0.00000 0.00000 -0.00005 -0.00005 2.09668 A7 2.10587 0.00000 0.00000 0.00019 0.00019 2.10606 A8 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A9 1.69862 0.00000 0.00000 -0.00008 -0.00008 1.69854 A10 2.02377 0.00000 0.00000 -0.00007 -0.00007 2.02369 A11 1.64421 0.00000 0.00000 -0.00022 -0.00022 1.64398 A12 1.73610 0.00000 0.00000 0.00008 0.00008 1.73619 A13 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96917 A14 1.88586 0.00000 0.00000 0.00011 0.00011 1.88597 A15 1.92283 0.00000 0.00000 -0.00009 -0.00009 1.92274 A16 1.90558 0.00000 0.00000 0.00005 0.00005 1.90563 A17 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A18 1.83831 0.00000 0.00000 -0.00006 -0.00006 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A21 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A22 1.88607 0.00000 0.00000 -0.00010 -0.00010 1.88597 A23 1.92268 0.00000 0.00000 0.00006 0.00006 1.92274 A24 1.83822 0.00000 0.00000 0.00003 0.00003 1.83824 A25 2.10623 0.00000 0.00000 -0.00016 -0.00016 2.10608 A26 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A27 1.69838 0.00000 0.00000 0.00007 0.00007 1.69845 A28 2.02363 0.00000 0.00000 0.00005 0.00005 2.02368 A29 1.64369 0.00000 0.00000 0.00020 0.00020 1.64389 A30 1.73640 0.00000 0.00000 -0.00006 -0.00006 1.73634 A31 1.93000 0.00000 0.00000 0.00004 0.00004 1.93004 A32 1.91208 0.00001 0.00000 0.00011 0.00011 1.91220 A33 1.91229 0.00000 0.00000 -0.00007 -0.00007 1.91222 A34 1.91803 -0.00002 0.00000 -0.00007 -0.00007 1.91796 A35 1.91791 0.00001 0.00000 0.00002 0.00002 1.91793 A36 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87261 A37 1.86844 0.00000 0.00000 -0.00001 -0.00001 1.86843 A38 1.54623 0.00000 0.00000 -0.00017 -0.00017 1.54606 A39 1.78465 0.00000 0.00000 0.00017 0.00017 1.78482 A40 2.22090 0.00000 0.00000 -0.00003 -0.00003 2.22087 A41 1.90156 0.00001 0.00000 0.00000 0.00000 1.90156 A42 2.03258 0.00000 0.00000 0.00005 0.00005 2.03263 A43 1.86832 0.00000 0.00000 0.00001 0.00001 1.86833 A44 1.54581 0.00000 0.00000 0.00025 0.00025 1.54606 A45 1.78513 0.00000 0.00000 -0.00028 -0.00028 1.78485 A46 2.22092 0.00000 0.00000 -0.00002 -0.00002 2.22090 A47 1.90159 0.00000 0.00000 -0.00002 -0.00002 1.90156 A48 2.03260 0.00000 0.00000 0.00003 0.00003 2.03263 A49 1.84725 0.00002 0.00000 -0.00003 -0.00003 1.84722 A50 1.84740 -0.00002 0.00000 -0.00015 -0.00015 1.84725 D1 0.00040 0.00000 0.00000 -0.00041 -0.00041 0.00000 D2 -2.89268 0.00000 0.00000 -0.00029 -0.00029 -2.89298 D3 2.89332 0.00000 0.00000 -0.00031 -0.00031 2.89301 D4 0.00023 0.00000 0.00000 -0.00020 -0.00020 0.00003 D5 -0.58082 0.00000 0.00000 -0.00011 -0.00011 -0.58094 D6 2.98715 0.00000 0.00000 0.00011 0.00011 2.98725 D7 1.15216 0.00000 0.00000 0.00013 0.00013 1.15229 D8 2.81038 0.00000 0.00000 -0.00021 -0.00021 2.81018 D9 0.09517 0.00000 0.00000 0.00002 0.00002 0.09519 D10 -1.73982 0.00000 0.00000 0.00004 0.00004 -1.73978 D11 0.58114 0.00000 0.00000 -0.00015 -0.00015 0.58100 D12 -2.98731 0.00000 0.00000 0.00008 0.00008 -2.98723 D13 -1.15252 0.00000 0.00000 0.00012 0.00012 -1.15239 D14 -2.80990 0.00000 0.00000 -0.00025 -0.00025 -2.81016 D15 -0.09517 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D16 1.73962 0.00000 0.00000 0.00002 0.00002 1.73964 D17 -0.55182 0.00000 0.00000 0.00125 0.00125 -0.55056 D18 1.55663 0.00000 0.00000 0.00137 0.00137 1.55800 D19 -2.72682 0.00000 0.00000 0.00132 0.00132 -2.72550 D20 3.00426 0.00000 0.00000 0.00102 0.00102 3.00528 D21 -1.17048 0.00000 0.00000 0.00114 0.00114 -1.16934 D22 0.82925 0.00000 0.00000 0.00109 0.00109 0.83034 D23 1.21236 0.00000 0.00000 0.00106 0.00106 1.21342 D24 -2.96238 0.00000 0.00000 0.00118 0.00118 -2.96120 D25 -0.96265 0.00000 0.00000 0.00112 0.00112 -0.96152 D26 0.99575 0.00000 0.00000 0.00072 0.00072 0.99648 D27 -3.04053 0.00000 0.00000 0.00063 0.00063 -3.03990 D28 -1.00215 0.00000 0.00000 0.00066 0.00066 -1.00149 D29 -1.12768 0.00000 0.00000 0.00059 0.00059 -1.12709 D30 1.11921 0.00000 0.00000 0.00049 0.00050 1.11971 D31 -3.12559 0.00000 0.00000 0.00052 0.00052 -3.12507 D32 3.10991 0.00000 0.00000 0.00070 0.00070 3.11061 D33 -0.92638 0.00000 0.00000 0.00061 0.00061 -0.92577 D34 1.11201 0.00000 0.00000 0.00063 0.00063 1.11264 D35 0.00175 0.00000 0.00000 -0.00165 -0.00165 0.00010 D36 2.09918 0.00000 0.00000 -0.00177 -0.00177 2.09742 D37 -2.16549 0.00000 0.00000 -0.00173 -0.00173 -2.16722 D38 -2.09541 0.00000 0.00000 -0.00181 -0.00181 -2.09722 D39 0.00202 0.00000 0.00000 -0.00193 -0.00193 0.00010 D40 2.02053 0.00000 0.00000 -0.00189 -0.00189 2.01864 D41 2.16919 0.00000 0.00000 -0.00178 -0.00178 2.16741 D42 -2.01657 0.00000 0.00000 -0.00189 -0.00189 -2.01846 D43 0.00195 0.00000 0.00000 -0.00186 -0.00186 0.00009 D44 0.54918 0.00000 0.00000 0.00122 0.00122 0.55040 D45 -3.00640 0.00000 0.00000 0.00100 0.00100 -3.00541 D46 -1.21447 0.00000 0.00000 0.00104 0.00104 -1.21342 D47 -1.55943 0.00000 0.00000 0.00127 0.00127 -1.55816 D48 1.16817 0.00000 0.00000 0.00105 0.00105 1.16922 D49 2.96011 0.00000 0.00000 0.00109 0.00109 2.96120 D50 2.72410 0.00000 0.00000 0.00126 0.00126 2.72536 D51 -0.83149 0.00000 0.00000 0.00104 0.00104 -0.83045 D52 0.96045 0.00000 0.00000 0.00108 0.00108 0.96153 D53 -0.99726 0.00000 0.00000 0.00072 0.00072 -0.99654 D54 3.03919 0.00000 0.00000 0.00064 0.00064 3.03983 D55 1.00084 0.00000 0.00000 0.00057 0.00057 1.00142 D56 1.12642 0.00000 0.00000 0.00061 0.00061 1.12702 D57 -1.12032 0.00000 0.00000 0.00053 0.00053 -1.11979 D58 3.12451 0.00000 0.00000 0.00046 0.00046 3.12498 D59 -3.11139 0.00000 0.00000 0.00069 0.00069 -3.11070 D60 0.92506 0.00000 0.00000 0.00062 0.00062 0.92567 D61 -1.11329 0.00000 0.00000 0.00055 0.00055 -1.11274 D62 2.37538 0.00000 0.00000 0.00053 0.00053 2.37591 D63 -1.78399 0.00000 0.00000 0.00061 0.00061 -1.78338 D64 0.30072 0.00000 0.00000 0.00058 0.00058 0.30130 D65 -2.37505 0.00000 0.00000 -0.00083 -0.00083 -2.37587 D66 1.78427 -0.00001 0.00000 -0.00084 -0.00084 1.78343 D67 -0.30053 0.00000 0.00000 -0.00075 -0.00075 -0.30127 D68 0.00086 0.00000 0.00000 -0.00082 -0.00082 0.00004 D69 1.77336 0.00000 0.00000 -0.00049 -0.00049 1.77287 D70 -1.91741 0.00000 0.00000 -0.00050 -0.00050 -1.91790 D71 -1.77228 0.00000 0.00000 -0.00057 -0.00057 -1.77285 D72 0.00022 0.00000 0.00000 -0.00024 -0.00024 -0.00002 D73 2.59264 0.00000 0.00000 -0.00025 -0.00025 2.59239 D74 1.91862 0.00000 0.00000 -0.00063 -0.00063 1.91799 D75 -2.59206 0.00000 0.00000 -0.00030 -0.00030 -2.59236 D76 0.00035 0.00000 0.00000 -0.00030 -0.00030 0.00005 D77 2.15987 0.00000 0.00000 0.00070 0.00070 2.16057 D78 0.18640 0.00000 0.00000 0.00063 0.00063 0.18703 D79 -2.47243 0.00000 0.00000 0.00061 0.00061 -2.47182 D80 -2.16050 0.00000 0.00000 -0.00005 -0.00005 -2.16055 D81 -0.18693 0.00000 0.00000 -0.00018 -0.00018 -0.18711 D82 2.47202 0.00000 0.00000 -0.00020 -0.00020 2.47182 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003440 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-3.803872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823100 0.705626 1.525060 2 6 0 0.822986 -0.705808 1.524921 3 6 0 1.145545 -1.366388 0.353743 4 6 0 2.153389 -0.778811 -0.612233 5 6 0 2.153453 0.778851 -0.612128 6 6 0 1.145762 1.366396 0.354024 7 1 0 0.356384 1.245209 2.345283 8 1 0 0.356157 -1.245478 2.345021 9 1 0 1.008041 -2.445315 0.301114 10 1 0 3.150654 -1.139921 -0.325430 11 1 0 3.150779 1.139833 -0.325372 12 1 0 1.008454 2.445359 0.301618 13 1 0 1.982172 -1.171667 -1.623498 14 1 0 1.982179 1.171868 -1.623321 15 6 0 -2.540846 -0.000044 0.169761 16 6 0 -0.678755 -0.691612 -0.875374 17 6 0 -0.678804 0.691789 -0.875284 18 1 0 -2.838965 -0.000135 1.221914 19 1 0 -0.350802 -1.346060 -1.671351 20 1 0 -0.350887 1.346392 -1.671147 21 1 0 -3.429843 -0.000025 -0.485725 22 8 0 -1.742679 1.144058 -0.098310 23 8 0 -1.742631 -1.144044 -0.098518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401915 1.382775 0.000000 4 C 2.922541 2.518477 1.514630 0.000000 5 C 2.518487 2.922555 2.559459 1.557662 0.000000 6 C 1.382770 2.401918 2.732784 2.559468 1.514629 7 H 1.087078 2.167298 3.377787 4.009087 3.491880 8 H 2.167298 1.087078 2.145446 3.491872 4.009103 9 H 3.385363 2.134909 1.088927 2.218842 3.541359 10 H 3.499695 3.005044 2.129090 1.098724 2.181350 11 H 3.005116 3.499798 3.280747 2.181346 1.098724 12 H 2.134909 3.385369 3.814567 3.541366 2.218830 13 H 3.844619 3.387222 2.155769 1.098321 2.203798 14 H 3.387204 3.844583 3.324377 2.203806 1.098321 15 C 3.694718 3.694581 3.935762 4.822223 4.822289 16 C 3.157519 2.831403 2.300896 2.845678 3.202025 17 C 2.831529 3.157472 3.012448 3.202057 2.845788 18 H 3.741753 3.741614 4.300778 5.375317 5.375386 19 H 3.975488 3.464658 2.518029 2.777494 3.450869 20 H 3.464761 3.975469 3.701170 3.450968 2.777651 21 H 4.756965 4.756825 4.848281 5.638704 5.638778 22 O 3.067699 3.555211 3.853379 4.375030 3.946801 23 O 3.555314 3.067571 2.931815 3.946678 4.375019 6 7 8 9 10 6 C 0.000000 7 H 2.145441 0.000000 8 H 3.377785 2.490688 0.000000 9 H 3.814565 4.268871 2.458072 0.000000 10 H 3.280682 4.541971 3.866738 2.586001 0.000000 11 H 2.129085 3.866800 4.542094 4.223399 2.279754 12 H 1.088927 2.458072 4.268872 4.890674 4.223321 13 H 3.324446 4.922977 4.289349 2.505043 1.746808 14 H 2.155766 4.289336 4.922931 4.211462 2.897278 15 C 3.936012 3.831122 3.830860 4.311752 5.825608 16 C 3.012587 3.898131 3.427645 2.702754 3.894585 17 C 2.301159 3.427819 3.898013 3.751103 4.280449 18 H 4.301010 3.608753 3.608470 4.650402 6.290384 19 H 3.701252 4.831991 4.079356 2.635418 3.756886 20 H 2.518268 4.079483 4.831905 4.484812 4.500388 21 H 4.848551 4.888837 4.888565 5.127706 6.680419 22 O 2.932087 3.222956 4.010594 4.539780 5.404892 23 O 3.853559 4.010805 3.222744 3.069073 4.898545 11 12 13 14 15 11 H 0.000000 12 H 2.585937 0.000000 13 H 2.897207 4.211541 0.000000 14 H 1.746804 2.505057 2.343536 0.000000 15 C 5.825725 4.312182 5.004615 5.004626 0.000000 16 C 4.280423 3.751343 2.805473 3.333550 2.244539 17 C 3.894721 2.703136 3.333629 2.805506 2.244539 18 H 6.290521 4.650808 5.719460 5.719474 1.093572 19 H 4.500266 4.484980 2.339973 3.432939 3.161921 20 H 3.757052 2.635780 3.433083 2.340074 3.161922 21 H 6.680537 5.128186 5.653068 5.653091 1.104526 22 O 4.898725 3.069538 4.643631 4.025047 1.420529 23 O 5.404906 4.540087 4.024982 4.643564 1.420513 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089218 3.089223 0.000000 19 H 1.081404 2.212269 4.046412 0.000000 20 H 2.212286 1.081403 4.046414 2.692452 0.000000 21 H 2.863320 2.863316 1.806977 3.563427 3.563430 22 O 2.259524 1.392864 2.062525 3.257679 2.109939 23 O 1.392850 2.259508 2.062527 2.109929 3.257665 21 22 23 21 H 0.000000 22 O 2.074979 0.000000 23 O 2.074944 2.288102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.813672 0.705856 1.466702 2 6 0 0.813522 -0.705578 1.466807 3 6 0 1.102678 -1.366366 0.287055 4 6 0 2.082699 -0.778982 -0.707251 5 6 0 2.082802 0.778679 -0.707414 6 6 0 1.102966 1.366417 0.286862 7 1 0 0.370449 1.245592 2.299754 8 1 0 0.370156 -1.245096 2.299924 9 1 0 0.963709 -2.445299 0.238535 10 1 0 3.087698 -1.140072 -0.448821 11 1 0 3.087877 1.139682 -0.449156 12 1 0 0.964251 2.445375 0.238192 13 1 0 1.882826 -1.172006 -1.713179 14 1 0 1.882893 1.171529 -1.713403 15 6 0 -2.587419 0.000050 0.207593 16 6 0 -0.755773 -0.691749 -0.889879 17 6 0 -0.755787 0.691652 -0.890024 18 1 0 -2.855541 0.000147 1.267787 19 1 0 -0.450571 -1.346342 -1.694735 20 1 0 -0.450587 1.346110 -1.694989 21 1 0 -3.494671 -0.000018 -0.422384 22 8 0 -1.797160 1.144084 -0.083230 23 8 0 -1.797171 -1.144018 -0.083048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534155 0.9990767 0.9274511 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1482850281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 -0.000006 -0.000023 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0093 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 0.000000597 -0.000000865 -0.000001216 2 6 0.000001915 0.000000792 0.000002083 3 6 -0.000001905 -0.000000937 -0.000001335 4 6 0.000000298 0.000000732 -0.000001374 5 6 -0.000000099 0.000000138 -0.000001251 6 6 0.000000447 -0.000001128 -0.000000972 7 1 0.000000693 -0.000000054 -0.000000206 8 1 0.000001456 0.000000112 -0.000000020 9 1 0.000002324 -0.000000257 0.000000386 10 1 -0.000000462 0.000000115 -0.000001602 11 1 0.000000185 -0.000000079 -0.000001945 12 1 -0.000001885 -0.000000169 -0.000001233 13 1 -0.000000773 -0.000000211 -0.000000963 14 1 -0.000000885 -0.000000149 -0.000001015 15 6 -0.000002161 0.000004051 0.000000926 16 6 0.000003211 0.000003906 -0.000001107 17 6 -0.000003578 0.000005067 0.000003098 18 1 0.000001281 -0.000000615 0.000001256 19 1 -0.000002568 0.000000379 -0.000000937 20 1 0.000000645 0.000000186 0.000001714 21 1 -0.000000919 0.000002736 0.000001677 22 8 0.000004239 -0.000005849 -0.000002243 23 8 -0.000002054 -0.000007902 0.000006279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007902 RMS 0.000002198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006639 RMS 0.000001152 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03732 0.00057 0.00198 0.00327 0.00501 Eigenvalues --- 0.01329 0.01418 0.01492 0.01599 0.02315 Eigenvalues --- 0.02370 0.02470 0.02749 0.03207 0.03505 Eigenvalues --- 0.03626 0.04080 0.04361 0.04685 0.05060 Eigenvalues --- 0.05193 0.05460 0.06076 0.07199 0.07451 Eigenvalues --- 0.07507 0.07954 0.08521 0.09042 0.09556 Eigenvalues --- 0.10176 0.10356 0.10660 0.11325 0.11811 Eigenvalues --- 0.11870 0.12661 0.14568 0.18658 0.18895 Eigenvalues --- 0.24142 0.25513 0.25850 0.25895 0.28664 Eigenvalues --- 0.29267 0.29886 0.30416 0.31510 0.31906 Eigenvalues --- 0.31939 0.32800 0.34024 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38194 0.38793 0.39488 Eigenvalues --- 0.41532 0.41598 0.43845 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56299 -0.56150 -0.17819 0.17599 0.15642 D82 R21 D11 D71 D5 1 -0.15405 0.12010 0.11561 -0.11499 -0.11474 RFO step: Lambda0=2.205166605D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34806 0.00000 0.00000 0.00017 0.00017 4.34823 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34856 0.00000 0.00000 -0.00016 -0.00016 4.34840 R17 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68439 R20 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63211 0.00001 0.00000 0.00002 0.00002 2.63213 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10606 0.00000 0.00000 0.00001 0.00001 2.10606 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69854 0.00000 0.00000 -0.00003 -0.00003 1.69851 A10 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A11 1.64398 0.00000 0.00000 -0.00003 -0.00003 1.64395 A12 1.73619 0.00000 0.00000 0.00005 0.00005 1.73623 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A15 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A16 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A17 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A23 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A24 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A25 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69845 0.00000 0.00000 0.00002 0.00002 1.69847 A28 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64389 0.00000 0.00000 0.00003 0.00003 1.64392 A30 1.73634 0.00000 0.00000 -0.00005 -0.00005 1.73629 A31 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A32 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A33 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A34 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A35 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A36 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A37 1.86843 0.00000 0.00000 -0.00003 -0.00003 1.86840 A38 1.54606 0.00000 0.00000 0.00000 0.00000 1.54606 A39 1.78482 0.00000 0.00000 -0.00001 -0.00001 1.78481 A40 2.22087 0.00000 0.00000 0.00001 0.00001 2.22088 A41 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03263 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.86833 0.00000 0.00000 0.00003 0.00003 1.86836 A44 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A45 1.78485 0.00000 0.00000 0.00000 0.00000 1.78485 A46 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A47 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A48 2.03263 0.00000 0.00000 0.00001 0.00001 2.03265 A49 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A50 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -2.89298 0.00000 0.00000 0.00001 0.00001 -2.89297 D3 2.89301 0.00000 0.00000 -0.00001 -0.00001 2.89300 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -0.58094 0.00000 0.00000 -0.00001 -0.00001 -0.58095 D6 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D7 1.15229 0.00000 0.00000 0.00003 0.00003 1.15232 D8 2.81018 0.00000 0.00000 0.00002 0.00002 2.81019 D9 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D10 -1.73978 0.00000 0.00000 0.00006 0.00006 -1.73972 D11 0.58100 0.00000 0.00000 -0.00003 -0.00003 0.58097 D12 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D13 -1.15239 0.00000 0.00000 0.00003 0.00003 -1.15237 D14 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D15 -0.09520 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D16 1.73964 0.00000 0.00000 0.00003 0.00003 1.73967 D17 -0.55056 0.00000 0.00000 0.00004 0.00004 -0.55053 D18 1.55800 0.00000 0.00000 0.00003 0.00003 1.55804 D19 -2.72550 0.00000 0.00000 0.00003 0.00003 -2.72548 D20 3.00528 0.00000 0.00000 0.00002 0.00002 3.00530 D21 -1.16934 0.00000 0.00000 0.00002 0.00002 -1.16932 D22 0.83034 0.00000 0.00000 0.00001 0.00001 0.83035 D23 1.21342 0.00000 0.00000 -0.00002 -0.00002 1.21340 D24 -2.96120 0.00000 0.00000 -0.00002 -0.00002 -2.96122 D25 -0.96152 0.00000 0.00000 -0.00002 -0.00002 -0.96154 D26 0.99648 0.00000 0.00000 -0.00002 -0.00002 0.99646 D27 -3.03990 0.00000 0.00000 -0.00001 -0.00001 -3.03991 D28 -1.00149 0.00000 0.00000 0.00000 0.00000 -1.00150 D29 -1.12709 0.00000 0.00000 -0.00001 -0.00001 -1.12711 D30 1.11971 0.00000 0.00000 0.00000 0.00000 1.11970 D31 -3.12507 0.00000 0.00000 0.00000 0.00000 -3.12507 D32 3.11061 0.00000 0.00000 -0.00001 -0.00001 3.11061 D33 -0.92577 0.00000 0.00000 0.00000 0.00000 -0.92577 D34 1.11264 0.00000 0.00000 0.00001 0.00001 1.11265 D35 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D36 2.09742 0.00000 0.00000 -0.00003 -0.00003 2.09739 D37 -2.16722 0.00000 0.00000 -0.00003 -0.00003 -2.16725 D38 -2.09722 0.00000 0.00000 -0.00003 -0.00003 -2.09725 D39 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D40 2.01864 0.00000 0.00000 -0.00002 -0.00002 2.01862 D41 2.16741 0.00000 0.00000 -0.00003 -0.00003 2.16739 D42 -2.01846 0.00000 0.00000 -0.00002 -0.00002 -2.01848 D43 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D44 0.55040 0.00000 0.00000 0.00002 0.00002 0.55042 D45 -3.00541 0.00000 0.00000 0.00002 0.00002 -3.00538 D46 -1.21342 0.00000 0.00000 -0.00002 -0.00002 -1.21344 D47 -1.55816 0.00000 0.00000 0.00002 0.00002 -1.55814 D48 1.16922 0.00000 0.00000 0.00002 0.00002 1.16924 D49 2.96120 0.00000 0.00000 -0.00002 -0.00002 2.96118 D50 2.72536 0.00000 0.00000 0.00002 0.00002 2.72537 D51 -0.83045 0.00000 0.00000 0.00001 0.00001 -0.83043 D52 0.96153 0.00000 0.00000 -0.00003 -0.00003 0.96151 D53 -0.99654 0.00000 0.00000 -0.00002 -0.00002 -0.99656 D54 3.03983 0.00000 0.00000 -0.00001 -0.00001 3.03982 D55 1.00142 0.00000 0.00000 -0.00002 -0.00002 1.00140 D56 1.12702 0.00000 0.00000 -0.00001 -0.00001 1.12701 D57 -1.11979 0.00000 0.00000 0.00000 0.00000 -1.11979 D58 3.12498 0.00000 0.00000 -0.00001 -0.00001 3.12497 D59 -3.11070 0.00000 0.00000 -0.00001 -0.00001 -3.11070 D60 0.92567 0.00000 0.00000 0.00000 0.00000 0.92567 D61 -1.11274 0.00000 0.00000 -0.00001 -0.00001 -1.11275 D62 2.37591 0.00000 0.00000 0.00015 0.00015 2.37606 D63 -1.78338 0.00000 0.00000 0.00016 0.00016 -1.78322 D64 0.30130 0.00000 0.00000 0.00017 0.00017 0.30146 D65 -2.37587 0.00000 0.00000 -0.00017 -0.00017 -2.37604 D66 1.78343 0.00000 0.00000 -0.00018 -0.00018 1.78324 D67 -0.30127 0.00000 0.00000 -0.00017 -0.00017 -0.30144 D68 0.00004 0.00000 0.00000 0.00001 0.00001 0.00006 D69 1.77287 0.00000 0.00000 0.00002 0.00002 1.77289 D70 -1.91790 0.00000 0.00000 0.00001 0.00001 -1.91789 D71 -1.77285 0.00000 0.00000 0.00003 0.00003 -1.77282 D72 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D73 2.59239 0.00000 0.00000 0.00003 0.00003 2.59242 D74 1.91799 0.00000 0.00000 -0.00001 -0.00001 1.91798 D75 -2.59236 0.00000 0.00000 -0.00001 -0.00001 -2.59237 D76 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004 D77 2.16057 0.00000 0.00000 0.00007 0.00007 2.16064 D78 0.18703 0.00000 0.00000 0.00011 0.00011 0.18715 D79 -2.47182 0.00000 0.00000 0.00007 0.00007 -2.47175 D80 -2.16055 0.00000 0.00000 -0.00012 -0.00012 -2.16068 D81 -0.18711 0.00000 0.00000 -0.00009 -0.00009 -0.18720 D82 2.47182 0.00000 0.00000 -0.00011 -0.00011 2.47171 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.210309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3012 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5414 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7622 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6682 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0002 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3192 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9491 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1933 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4761 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8251 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0583 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.1649 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1843 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9625 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.324 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8257 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1839 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9631 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0579 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1647 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6694 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0007 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.314 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9481 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.188 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4849 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5829 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5607 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.562 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8911 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8894 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2928 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0532 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5827 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2629 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2463 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9511 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4613 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0476 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5828 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2645 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2482 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9515 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4612 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8378 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8395 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7554 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7573 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2853 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1571 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0214 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0114 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4538 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -99.6819 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2886 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1556 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0273 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0101 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4543 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6741 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.545 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2669 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.1599 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.1896 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9984 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5748 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5238 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6643 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -55.0911 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.0941 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1737 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.3813 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5777 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1545 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0531 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2251 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0427 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 63.7497 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0058 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1731 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.1727 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1618 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0055 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6598 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1836 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6491 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0051 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5356 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.197 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.524 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2761 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9913 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 169.6643 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 156.1515 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -47.5811 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 55.0919 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.0975 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1694 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 57.377 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5737 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.1594 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0481 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2298 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0371 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -63.7554 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1298 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1802 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2631 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1275 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1828 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2616 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0023 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.578 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8878 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.577 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0013 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5329 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.893 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5313 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0029 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.7916 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7163 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6248 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.7906 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7206 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823100 0.705626 1.525060 2 6 0 0.822986 -0.705808 1.524921 3 6 0 1.145545 -1.366388 0.353743 4 6 0 2.153389 -0.778811 -0.612233 5 6 0 2.153453 0.778851 -0.612128 6 6 0 1.145762 1.366396 0.354024 7 1 0 0.356384 1.245209 2.345283 8 1 0 0.356157 -1.245478 2.345021 9 1 0 1.008041 -2.445315 0.301114 10 1 0 3.150654 -1.139921 -0.325430 11 1 0 3.150779 1.139833 -0.325372 12 1 0 1.008454 2.445359 0.301618 13 1 0 1.982172 -1.171667 -1.623498 14 1 0 1.982179 1.171868 -1.623321 15 6 0 -2.540846 -0.000044 0.169761 16 6 0 -0.678755 -0.691612 -0.875374 17 6 0 -0.678804 0.691789 -0.875284 18 1 0 -2.838965 -0.000135 1.221914 19 1 0 -0.350802 -1.346060 -1.671351 20 1 0 -0.350887 1.346392 -1.671147 21 1 0 -3.429843 -0.000025 -0.485725 22 8 0 -1.742679 1.144058 -0.098310 23 8 0 -1.742631 -1.144044 -0.098518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401915 1.382775 0.000000 4 C 2.922541 2.518477 1.514630 0.000000 5 C 2.518487 2.922555 2.559459 1.557662 0.000000 6 C 1.382770 2.401918 2.732784 2.559468 1.514629 7 H 1.087078 2.167298 3.377787 4.009087 3.491880 8 H 2.167298 1.087078 2.145446 3.491872 4.009103 9 H 3.385363 2.134909 1.088927 2.218842 3.541359 10 H 3.499695 3.005044 2.129090 1.098724 2.181350 11 H 3.005116 3.499798 3.280747 2.181346 1.098724 12 H 2.134909 3.385369 3.814567 3.541366 2.218830 13 H 3.844619 3.387222 2.155769 1.098321 2.203798 14 H 3.387204 3.844583 3.324377 2.203806 1.098321 15 C 3.694718 3.694581 3.935762 4.822223 4.822289 16 C 3.157519 2.831403 2.300896 2.845678 3.202025 17 C 2.831529 3.157472 3.012448 3.202057 2.845788 18 H 3.741753 3.741614 4.300778 5.375317 5.375386 19 H 3.975488 3.464658 2.518029 2.777494 3.450869 20 H 3.464761 3.975469 3.701170 3.450968 2.777651 21 H 4.756965 4.756825 4.848281 5.638704 5.638778 22 O 3.067699 3.555211 3.853379 4.375030 3.946801 23 O 3.555314 3.067571 2.931815 3.946678 4.375019 6 7 8 9 10 6 C 0.000000 7 H 2.145441 0.000000 8 H 3.377785 2.490688 0.000000 9 H 3.814565 4.268871 2.458072 0.000000 10 H 3.280682 4.541971 3.866738 2.586001 0.000000 11 H 2.129085 3.866800 4.542094 4.223399 2.279754 12 H 1.088927 2.458072 4.268872 4.890674 4.223321 13 H 3.324446 4.922977 4.289349 2.505043 1.746808 14 H 2.155766 4.289336 4.922931 4.211462 2.897278 15 C 3.936012 3.831122 3.830860 4.311752 5.825608 16 C 3.012587 3.898131 3.427645 2.702754 3.894585 17 C 2.301159 3.427819 3.898013 3.751103 4.280449 18 H 4.301010 3.608753 3.608470 4.650402 6.290384 19 H 3.701252 4.831991 4.079356 2.635418 3.756886 20 H 2.518268 4.079483 4.831905 4.484812 4.500388 21 H 4.848551 4.888837 4.888565 5.127706 6.680419 22 O 2.932087 3.222956 4.010594 4.539780 5.404892 23 O 3.853559 4.010805 3.222744 3.069073 4.898545 11 12 13 14 15 11 H 0.000000 12 H 2.585937 0.000000 13 H 2.897207 4.211541 0.000000 14 H 1.746804 2.505057 2.343536 0.000000 15 C 5.825725 4.312182 5.004615 5.004626 0.000000 16 C 4.280423 3.751343 2.805473 3.333550 2.244539 17 C 3.894721 2.703136 3.333629 2.805506 2.244539 18 H 6.290521 4.650808 5.719460 5.719474 1.093572 19 H 4.500266 4.484980 2.339973 3.432939 3.161921 20 H 3.757052 2.635780 3.433083 2.340074 3.161922 21 H 6.680537 5.128186 5.653068 5.653091 1.104526 22 O 4.898725 3.069538 4.643631 4.025047 1.420529 23 O 5.404906 4.540087 4.024982 4.643564 1.420513 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089218 3.089223 0.000000 19 H 1.081404 2.212269 4.046412 0.000000 20 H 2.212286 1.081403 4.046414 2.692452 0.000000 21 H 2.863320 2.863316 1.806977 3.563427 3.563430 22 O 2.259524 1.392864 2.062525 3.257679 2.109939 23 O 1.392850 2.259508 2.062527 2.109929 3.257665 21 22 23 21 H 0.000000 22 O 2.074979 0.000000 23 O 2.074944 2.288102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.813672 0.705856 1.466702 2 6 0 0.813522 -0.705578 1.466807 3 6 0 1.102678 -1.366366 0.287055 4 6 0 2.082699 -0.778982 -0.707251 5 6 0 2.082802 0.778679 -0.707414 6 6 0 1.102966 1.366417 0.286862 7 1 0 0.370449 1.245592 2.299754 8 1 0 0.370156 -1.245096 2.299924 9 1 0 0.963709 -2.445299 0.238535 10 1 0 3.087698 -1.140072 -0.448821 11 1 0 3.087877 1.139682 -0.449156 12 1 0 0.964251 2.445375 0.238192 13 1 0 1.882826 -1.172006 -1.713179 14 1 0 1.882893 1.171529 -1.713403 15 6 0 -2.587419 0.000050 0.207593 16 6 0 -0.755773 -0.691749 -0.889879 17 6 0 -0.755787 0.691652 -0.890024 18 1 0 -2.855541 0.000147 1.267787 19 1 0 -0.450571 -1.346342 -1.694735 20 1 0 -0.450587 1.346110 -1.694989 21 1 0 -3.494671 -0.000018 -0.422384 22 8 0 -1.797160 1.144084 -0.083230 23 8 0 -1.797171 -1.144018 -0.083048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534155 0.9990767 0.9274511 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67987 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18125 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01190 4.12431 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 3 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00094 0.00023 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00001 -0.00004 -0.00015 -0.00041 8 3PY 0.00028 -0.00007 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 -0.00002 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00002 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 18 2PX 0.00004 -0.00006 0.00004 0.00009 -0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00088 -0.00040 0.00056 0.00021 -0.00042 22 3PX -0.00008 0.00006 -0.00004 -0.00015 0.00041 23 3PY 0.00026 -0.00012 -0.00012 0.00018 -0.00110 24 3PZ -0.00027 0.00019 -0.00013 -0.00010 -0.00054 25 4XX -0.00006 0.00007 -0.00003 -0.00015 0.00015 26 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 28 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 29 4XZ -0.00001 0.00002 -0.00002 0.00003 -0.00002 30 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00007 -0.00012 0.00008 -0.00040 0.00093 33 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00064 0.00081 -0.00054 0.00144 -0.00417 37 3PX 0.00001 0.00015 0.00018 -0.00078 0.00116 38 3PY -0.00028 0.00032 -0.00038 0.00028 -0.00133 39 3PZ 0.00005 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00002 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00005 47 2S -0.00008 0.00010 -0.00005 -0.00009 0.00007 48 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 51 3S 0.00063 -0.00073 0.00003 0.00021 0.00052 52 3PX -0.00034 0.00033 -0.00022 -0.00031 0.00031 53 3PY 0.00017 0.00002 0.00017 -0.00004 0.00019 54 3PZ 0.00008 -0.00015 0.00006 -0.00029 0.00052 55 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY -0.00001 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 59 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 62 2S 0.00013 0.00003 -0.00005 -0.00009 -0.00007 63 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 66 3S -0.00094 -0.00019 0.00003 0.00021 -0.00052 67 3PX 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0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23557 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60697 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49776 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60228 34 2PY 0.72574 35 2PZ 0.69716 36 3S 0.58679 37 3PX 0.33968 38 3PY 0.24544 39 3PZ 0.24619 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31161 53 3PY 0.27243 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31163 68 3PY 0.27241 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60226 79 2PY 0.72574 80 2PZ 0.69718 81 3S 0.58678 82 3PX 0.33972 83 3PY 0.24541 84 3PZ 0.24618 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.52925 100 2S 0.32172 101 12 H 1S 0.53316 102 2S 0.34212 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67633 110 2PY 0.53364 111 2PZ 0.77481 112 3S 0.44897 113 3PX 0.18881 114 3PY 0.10122 115 3PZ 0.28844 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01271 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75458 126 2PZ 0.64391 127 3S 0.48907 128 3PX 0.27371 129 3PY 0.17607 130 3PZ 0.24780 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75456 141 2PZ 0.64392 142 3S 0.48907 143 3PX 0.27374 144 3PY 0.17607 145 3PZ 0.24779 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33333 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90463 163 2PY 0.96624 164 2PZ 1.04401 165 3S 1.01131 166 3PX 0.48634 167 3PY 0.56110 168 3PZ 0.60065 169 4XX 0.00298 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90463 178 2PY 0.96624 179 2PZ 1.04403 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863725 0.513842 -0.040452 -0.030116 -0.024797 0.567567 2 C 0.513842 4.863766 0.567547 -0.024795 -0.030119 -0.040453 3 C -0.040452 0.567547 4.996773 0.371233 -0.035090 -0.023076 4 C -0.030116 -0.024795 0.371233 5.075089 0.329149 -0.035092 5 C -0.024797 -0.030119 -0.035090 0.329149 5.075075 0.371244 6 C 0.567567 -0.040453 -0.023076 -0.035092 0.371244 4.996720 7 H 0.366953 -0.050071 0.005863 -0.000116 0.005622 -0.049077 8 H -0.050070 0.366955 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361727 -0.053190 0.005215 0.000197 10 H 0.001828 -0.005807 -0.034288 0.368640 -0.035154 0.002205 11 H -0.005805 0.001827 0.002206 -0.035155 0.368641 -0.034291 12 H -0.038391 0.007059 0.000197 0.005215 -0.053192 0.361729 13 H 0.000899 0.003490 -0.037710 0.356911 -0.028745 0.001629 14 H 0.003489 0.000899 0.001629 -0.028744 0.356910 -0.037708 15 C 0.002093 0.002094 0.001062 0.000003 0.000003 0.001061 16 C -0.027135 -0.014286 0.108696 -0.016339 -0.008676 -0.005096 17 C -0.014269 -0.027143 -0.005102 -0.008678 -0.016324 0.108675 18 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 19 H 0.001155 -0.000241 -0.025392 -0.002066 0.000177 0.001566 20 H -0.000242 0.001155 0.001566 0.000178 -0.002066 -0.025378 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001625 0.002496 -0.000063 0.000172 0.000367 -0.020440 23 O 0.002494 0.001624 -0.020453 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366953 -0.050070 0.007059 0.001828 -0.005805 -0.038391 2 C -0.050071 0.366955 -0.038390 -0.005807 0.001827 0.007059 3 C 0.005863 -0.049076 0.361727 -0.034288 0.002206 0.000197 4 C -0.000116 0.005622 -0.053190 0.368640 -0.035155 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035154 0.368641 -0.053192 6 C -0.049077 0.005863 0.000197 0.002205 -0.034291 0.361729 7 H 0.612038 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612035 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610155 -0.000542 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000542 0.601472 -0.010679 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010679 0.601479 -0.000542 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000542 0.610158 13 H 0.000016 -0.000185 -0.001212 -0.043449 0.004711 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004711 -0.043451 -0.001211 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000247 0.000046 -0.008929 0.002107 0.000388 0.000944 17 C 0.000047 0.000247 0.000945 0.000388 0.002106 -0.008922 18 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 19 H 0.000012 -0.000105 0.000006 -0.000275 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000007 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 22 O 0.000454 -0.000013 -0.000014 -0.000001 -0.000024 0.000694 23 O -0.000013 0.000455 0.000695 -0.000024 -0.000001 -0.000014 13 14 15 16 17 18 1 C 0.000899 0.003489 0.002093 -0.027135 -0.014269 -0.000027 2 C 0.003490 0.000899 0.002094 -0.014286 -0.027143 -0.000027 3 C -0.037710 0.001629 0.001062 0.108696 -0.005102 0.000223 4 C 0.356911 -0.028744 0.000003 -0.016339 -0.008678 -0.000003 5 C -0.028745 0.356910 0.000003 -0.008676 -0.016324 -0.000003 6 C 0.001629 -0.037708 0.001061 -0.005096 0.108675 0.000223 7 H 0.000016 -0.000185 0.000109 0.000247 0.000047 0.000088 8 H -0.000185 0.000016 0.000109 0.000046 0.000247 0.000088 9 H -0.001212 -0.000165 -0.000074 -0.008929 0.000945 0.000003 10 H -0.043449 0.004711 0.000000 0.002107 0.000388 0.000000 11 H 0.004711 -0.043451 0.000000 0.000388 0.002106 0.000000 12 H -0.000165 -0.001211 -0.000074 0.000944 -0.008922 0.000003 13 H 0.625247 -0.011487 -0.000011 -0.005288 0.000464 -0.000001 14 H -0.011487 0.625248 -0.000011 0.000464 -0.005289 -0.000001 15 C -0.000011 -0.000011 4.653393 -0.062514 -0.062512 0.370047 16 C -0.005288 0.000464 -0.062514 4.925825 0.511383 0.005085 17 C 0.000464 -0.005289 -0.062512 0.511383 4.925806 0.005086 18 H -0.000001 -0.000001 0.370047 0.005085 0.005086 0.603091 19 H 0.007913 -0.000511 0.005511 0.363412 -0.045549 -0.000316 20 H -0.000510 0.007911 0.005511 -0.045551 0.363413 -0.000316 21 H 0.000001 0.000001 0.344927 0.005053 0.005053 -0.067651 22 O -0.000004 0.000142 0.265667 -0.040894 0.232655 -0.034084 23 O 0.000142 -0.000004 0.265672 0.232652 -0.040899 -0.034085 19 20 21 22 23 1 C 0.001155 -0.000242 0.000173 0.001625 0.002494 2 C -0.000241 0.001155 0.000173 0.002496 0.001624 3 C -0.025392 0.001566 -0.000104 -0.000063 -0.020453 4 C -0.002066 0.000178 0.000003 0.000172 0.000367 5 C 0.000177 -0.002066 0.000003 0.000367 0.000172 6 C 0.001566 -0.025378 -0.000104 -0.020440 -0.000063 7 H 0.000012 -0.000105 0.000002 0.000454 -0.000013 8 H -0.000105 0.000012 0.000002 -0.000013 0.000455 9 H 0.000006 -0.000045 0.000000 -0.000014 0.000695 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 12 H -0.000045 0.000007 0.000000 0.000694 -0.000014 13 H 0.007913 -0.000510 0.000001 -0.000004 0.000142 14 H -0.000511 0.007911 0.000001 0.000142 -0.000004 15 C 0.005511 0.005511 0.344927 0.265667 0.265672 16 C 0.363412 -0.045551 0.005053 -0.040894 0.232652 17 C -0.045549 0.363413 0.005053 0.232655 -0.040899 18 H -0.000316 -0.000316 -0.067651 -0.034084 -0.034085 19 H 0.566953 -0.000242 0.000721 0.002095 -0.034865 20 H -0.000242 0.566942 0.000721 -0.034866 0.002095 21 H 0.000721 0.000721 0.685947 -0.050466 -0.050471 22 O 0.002095 -0.034866 -0.050466 8.198855 -0.046013 23 O -0.034865 0.002095 -0.050471 -0.046013 8.198874 Mulliken charges: 1 1 C -0.101597 2 C -0.101595 3 C -0.147915 4 C -0.278288 5 C -0.278298 6 C -0.147901 7 H 0.123297 8 H 0.123297 9 H 0.124728 10 H 0.149027 11 H 0.149025 12 H 0.124719 13 H 0.127343 14 H 0.127346 15 C 0.207930 16 C 0.078408 17 C 0.078418 18 H 0.152575 19 H 0.160072 20 H 0.160069 21 H 0.126018 22 O -0.478339 23 O -0.478337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021700 2 C 0.021701 3 C -0.023187 4 C -0.001918 5 C -0.001927 6 C -0.023181 15 C 0.486523 16 C 0.238479 17 C 0.238487 22 O -0.478339 23 O -0.478337 Electronic spatial extent (au): = 1485.1442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1437 XY= 0.0002 XZ= -2.8245 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3015 ZZ= 1.8579 XY= 0.0002 XZ= -2.8245 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7678 YYY= -0.0004 ZZZ= -0.9049 XYY= 4.0791 XXY= 0.0006 XXZ= 0.4505 XZZ= -11.0206 YZZ= 0.0014 YYZ= -2.8064 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8739 YYYY= -453.5195 ZZZZ= -374.8222 XXXY= -0.0034 XXXZ= -18.8556 YYYX= 0.0038 YYYZ= 0.0013 ZZZX= -10.3956 ZZZY= -0.0005 XXYY= -281.2164 XXZZ= -255.2230 YYZZ= -134.5006 XXYZ= 0.0008 YYXZ= -1.1867 ZZXY= 0.0000 N-N= 6.491482850281D+02 E-N=-2.463404306584D+03 KE= 4.958692927291D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026224 2 O -19.168145 29.026394 3 O -10.286021 15.888299 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891292 9 O -10.184982 15.885124 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290474 13 O -1.006408 2.783782 14 O -0.830583 1.393775 15 O -0.761102 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511906 18 O -0.641462 1.871426 19 O -0.607853 1.697017 20 O -0.606735 1.504878 21 O -0.585295 1.405904 22 O -0.528811 1.344188 23 O -0.500667 1.235626 24 O -0.494693 0.988551 25 O -0.470843 1.372459 26 O -0.453096 1.129752 27 O -0.451442 1.558030 28 O -0.439881 1.455833 29 O -0.408474 1.373782 30 O -0.397518 1.222877 31 O -0.388484 1.335256 32 O -0.379533 1.737977 33 O -0.362680 1.577067 34 O -0.351209 2.030720 35 O -0.345828 1.372153 36 O -0.328508 2.080176 37 O -0.322522 1.474501 38 O -0.317248 1.376125 39 O -0.274649 1.485680 40 O -0.196482 1.364467 41 O -0.190513 1.731288 42 V -0.004619 1.485940 43 V 0.015433 1.609502 44 V 0.081001 0.915246 45 V 0.109309 1.687712 46 V 0.112676 1.183763 47 V 0.119648 0.934075 48 V 0.130579 1.027784 49 V 0.133835 1.168583 50 V 0.145661 1.769711 51 V 0.154506 1.476233 52 V 0.169648 1.340488 53 V 0.171654 1.165876 54 V 0.175191 1.480763 55 V 0.180018 1.674034 56 V 0.197235 1.279998 57 V 0.202998 1.210207 58 V 0.212505 2.247446 59 V 0.242898 1.377310 60 V 0.243186 1.426403 61 V 0.247893 1.298373 62 V 0.305769 1.659866 63 V 0.317429 1.461580 64 V 0.328673 1.784326 65 V 0.375844 2.420587 66 V 0.435524 1.974860 67 V 0.470780 1.836063 68 V 0.482677 1.849526 69 V 0.487316 1.723805 70 V 0.505735 1.943522 71 V 0.530408 2.089475 72 V 0.534094 2.108428 73 V 0.546821 2.682763 74 V 0.570172 2.010615 75 V 0.573647 2.105132 76 V 0.582502 1.892918 77 V 0.582921 2.333193 78 V 0.605968 2.037503 79 V 0.626447 1.941504 80 V 0.646685 2.544747 81 V 0.651716 2.585756 82 V 0.680284 2.396490 83 V 0.691773 2.207486 84 V 0.725479 2.419975 85 V 0.738150 2.502927 86 V 0.747117 2.102233 87 V 0.763059 2.595395 88 V 0.804861 2.689972 89 V 0.813036 2.493400 90 V 0.824736 2.636169 91 V 0.835676 2.550320 92 V 0.847812 2.543788 93 V 0.849114 2.717499 94 V 0.859109 2.467566 95 V 0.866604 2.758930 96 V 0.882294 2.477111 97 V 0.888054 2.763394 98 V 0.891082 2.716567 99 V 0.897249 2.421031 100 V 0.904015 2.640446 101 V 0.919501 2.645886 102 V 0.950548 2.581708 103 V 0.962276 2.723180 104 V 0.973368 2.502723 105 V 0.985606 2.701618 106 V 1.011363 2.626979 107 V 1.053438 2.444089 108 V 1.076108 2.863447 109 V 1.120444 2.670284 110 V 1.129669 2.448814 111 V 1.140318 2.491334 112 V 1.148102 2.912343 113 V 1.199617 2.731676 114 V 1.202988 2.410012 115 V 1.251517 2.443007 116 V 1.289972 2.614390 117 V 1.314336 3.088456 118 V 1.329325 2.513769 119 V 1.399922 2.550918 120 V 1.415042 2.593807 121 V 1.441405 2.613808 122 V 1.462981 2.614751 123 V 1.486730 2.665652 124 V 1.533141 2.751284 125 V 1.563848 2.815590 126 V 1.584152 2.784676 127 V 1.629008 2.826466 128 V 1.644017 2.794667 129 V 1.679870 2.875124 130 V 1.732418 2.883856 131 V 1.746845 2.873348 132 V 1.759805 3.108722 133 V 1.792153 3.008156 134 V 1.857996 3.081152 135 V 1.870901 3.167630 136 V 1.893807 3.375223 137 V 1.898640 3.266056 138 V 1.944176 3.272847 139 V 1.961285 3.454016 140 V 1.963132 3.439860 141 V 1.988871 3.731289 142 V 2.013152 3.677621 143 V 2.015462 3.676353 144 V 2.023245 3.500481 145 V 2.059246 3.569062 146 V 2.077817 3.498383 147 V 2.098825 3.469780 148 V 2.113569 3.535457 149 V 2.181249 3.674406 150 V 2.183744 3.631597 151 V 2.237840 3.551374 152 V 2.261894 3.625874 153 V 2.278206 3.580874 154 V 2.279625 3.533978 155 V 2.316282 3.724491 156 V 2.318614 3.591506 157 V 2.372397 3.754118 158 V 2.414591 3.847197 159 V 2.448603 3.809389 160 V 2.459894 3.794921 161 V 2.464067 3.874433 162 V 2.482331 3.840173 163 V 2.510894 4.035306 164 V 2.550422 3.953384 165 V 2.590780 4.382870 166 V 2.633656 4.414804 167 V 2.648746 4.252937 168 V 2.674130 4.230543 169 V 2.691907 4.389545 170 V 2.701507 4.314845 171 V 2.754751 4.306795 172 V 2.767610 4.287648 173 V 2.803459 4.638524 174 V 2.888676 4.501858 175 V 2.896738 4.660063 176 V 2.943394 4.756895 177 V 3.132756 4.935409 178 V 3.137585 4.878567 179 V 4.011899 10.923931 180 V 4.124313 10.774079 181 V 4.127735 10.127361 182 V 4.223126 10.317919 183 V 4.288354 10.231821 184 V 4.360765 10.435633 185 V 4.379916 10.329772 186 V 4.448626 10.394574 187 V 4.509004 10.502707 188 V 4.603262 10.567493 189 V 4.870961 11.529691 Total kinetic energy from orbitals= 4.958692927291D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RB3LYP|6-31G(d)|C9H12O2|EO1013|19-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.8230995338,0.7056262634,1.5250602135|C,0.8229863439,-0.705807680 3,1.5249206833|C,1.1455453846,-1.3663875468,0.353742909|C,2.153388853, -0.7788106977,-0.6122327068|C,2.153453367,0.7788508831,-0.6121277816|C ,1.1457619941,1.3663960427,0.354023819|H,0.3563841401,1.2452094859,2.3 452827234|H,0.3561569643,-1.2454780496,2.345020613|H,1.0080410692,-2.4 453150833,0.3011135548|H,3.1506542417,-1.1399205172,-0.3254300912|H,3. 1507787529,1.1398330621,-0.32537166|H,1.0084538209,2.4453592691,0.3016 179469|H,1.982172437,-1.1716674096,-1.623497669|H,1.982179431,1.171868 264,-1.6233208745|C,-2.5408461475,-0.0000441123,0.169760785|C,-0.67875 48985,-0.6916120638,-0.8753743023|C,-0.6788035124,0.6917885195,-0.8752 843721|H,-2.8389652846,-0.0001347426,1.2219136262|H,-0.3508017886,-1.3 460603869,-1.6713507486|H,-0.3508870079,1.3463917967,-1.6711470313|H,- 3.4298426727,-0.0000252572,-0.4857254132|O,-1.7426794757,1.1440581688, -0.098309917|O,-1.7426305655,-1.1440437781,-0.0985179464||Version=EM64 W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.536e-009|RMSF=2.198e-006 |Dipole=0.0623432,-0.0000006,-0.424843|Quadrupole=0.4498982,-1.7111104 ,1.2612122,0.0005362,-2.1264291,-0.0001711|PG=C01 [X(C9H12O2)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 50 minutes 34.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 18:10:35 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8230995338,0.7056262634,1.5250602135 C,0,0.8229863439,-0.7058076803,1.5249206833 C,0,1.1455453846,-1.3663875468,0.353742909 C,0,2.153388853,-0.7788106977,-0.6122327068 C,0,2.153453367,0.7788508831,-0.6121277816 C,0,1.1457619941,1.3663960427,0.354023819 H,0,0.3563841401,1.2452094859,2.3452827234 H,0,0.3561569643,-1.2454780496,2.345020613 H,0,1.0080410692,-2.4453150833,0.3011135548 H,0,3.1506542417,-1.1399205172,-0.3254300912 H,0,3.1507787529,1.1398330621,-0.32537166 H,0,1.0084538209,2.4453592691,0.3016179469 H,0,1.982172437,-1.1716674096,-1.623497669 H,0,1.982179431,1.171868264,-1.6233208745 C,0,-2.5408461475,-0.0000441123,0.169760785 C,0,-0.6787548985,-0.6916120638,-0.8753743023 C,0,-0.6788035124,0.6917885195,-0.8752843721 H,0,-2.8389652846,-0.0001347426,1.2219136262 H,0,-0.3508017886,-1.3460603869,-1.6713507486 H,0,-0.3508870079,1.3463917967,-1.6711470313 H,0,-3.4298426727,-0.0000252572,-0.4857254132 O,0,-1.7426794757,1.1440581688,-0.098309917 O,0,-1.7426305655,-1.1440437781,-0.0985179464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3012 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5414 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7622 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1309 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5409 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7622 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.131 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6682 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0002 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3192 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9491 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1933 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4761 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8251 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0583 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.1649 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1843 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.9625 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.324 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8257 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1839 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.9631 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.0579 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.1647 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3236 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6694 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0007 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.314 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9481 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.188 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4849 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5829 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5607 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.562 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8911 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8894 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2928 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0532 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5827 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.2629 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2463 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9511 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4613 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.0476 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5828 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2645 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2482 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9515 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4612 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8378 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8395 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7554 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.7573 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.2853 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1571 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.0214 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 161.0114 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.4538 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -99.6819 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.2886 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1556 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.0273 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0101 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4543 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 99.6741 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.545 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.2669 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -156.1599 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.1896 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.9984 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 47.5748 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 69.5238 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.6643 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -55.0911 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.0941 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -174.1737 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.3813 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.5777 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 64.1545 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0531 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.2251 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -53.0427 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 63.7497 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0058 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.1731 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.1727 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1618 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0055 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.6598 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.1836 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.6491 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0051 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.5356 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -172.197 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -69.524 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -89.2761 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 66.9913 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 169.6643 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 156.1515 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -47.5811 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 55.0919 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.0975 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 174.1694 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.377 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 64.5737 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -64.1594 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 179.0481 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -178.2298 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 53.0371 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -63.7554 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1298 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1802 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2631 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1275 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1828 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2616 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0023 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 101.578 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -109.8878 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -101.577 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0013 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5329 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 109.893 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5313 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0029 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 123.7916 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7163 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6248 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -123.7906 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7206 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6249 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823100 0.705626 1.525060 2 6 0 0.822986 -0.705808 1.524921 3 6 0 1.145545 -1.366388 0.353743 4 6 0 2.153389 -0.778811 -0.612233 5 6 0 2.153453 0.778851 -0.612128 6 6 0 1.145762 1.366396 0.354024 7 1 0 0.356384 1.245209 2.345283 8 1 0 0.356157 -1.245478 2.345021 9 1 0 1.008041 -2.445315 0.301114 10 1 0 3.150654 -1.139921 -0.325430 11 1 0 3.150779 1.139833 -0.325372 12 1 0 1.008454 2.445359 0.301618 13 1 0 1.982172 -1.171667 -1.623498 14 1 0 1.982179 1.171868 -1.623321 15 6 0 -2.540846 -0.000044 0.169761 16 6 0 -0.678755 -0.691612 -0.875374 17 6 0 -0.678804 0.691789 -0.875284 18 1 0 -2.838965 -0.000135 1.221914 19 1 0 -0.350802 -1.346060 -1.671351 20 1 0 -0.350887 1.346392 -1.671147 21 1 0 -3.429843 -0.000025 -0.485725 22 8 0 -1.742679 1.144058 -0.098310 23 8 0 -1.742631 -1.144044 -0.098518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401915 1.382775 0.000000 4 C 2.922541 2.518477 1.514630 0.000000 5 C 2.518487 2.922555 2.559459 1.557662 0.000000 6 C 1.382770 2.401918 2.732784 2.559468 1.514629 7 H 1.087078 2.167298 3.377787 4.009087 3.491880 8 H 2.167298 1.087078 2.145446 3.491872 4.009103 9 H 3.385363 2.134909 1.088927 2.218842 3.541359 10 H 3.499695 3.005044 2.129090 1.098724 2.181350 11 H 3.005116 3.499798 3.280747 2.181346 1.098724 12 H 2.134909 3.385369 3.814567 3.541366 2.218830 13 H 3.844619 3.387222 2.155769 1.098321 2.203798 14 H 3.387204 3.844583 3.324377 2.203806 1.098321 15 C 3.694718 3.694581 3.935762 4.822223 4.822289 16 C 3.157519 2.831403 2.300896 2.845678 3.202025 17 C 2.831529 3.157472 3.012448 3.202057 2.845788 18 H 3.741753 3.741614 4.300778 5.375317 5.375386 19 H 3.975488 3.464658 2.518029 2.777494 3.450869 20 H 3.464761 3.975469 3.701170 3.450968 2.777651 21 H 4.756965 4.756825 4.848281 5.638704 5.638778 22 O 3.067699 3.555211 3.853379 4.375030 3.946801 23 O 3.555314 3.067571 2.931815 3.946678 4.375019 6 7 8 9 10 6 C 0.000000 7 H 2.145441 0.000000 8 H 3.377785 2.490688 0.000000 9 H 3.814565 4.268871 2.458072 0.000000 10 H 3.280682 4.541971 3.866738 2.586001 0.000000 11 H 2.129085 3.866800 4.542094 4.223399 2.279754 12 H 1.088927 2.458072 4.268872 4.890674 4.223321 13 H 3.324446 4.922977 4.289349 2.505043 1.746808 14 H 2.155766 4.289336 4.922931 4.211462 2.897278 15 C 3.936012 3.831122 3.830860 4.311752 5.825608 16 C 3.012587 3.898131 3.427645 2.702754 3.894585 17 C 2.301159 3.427819 3.898013 3.751103 4.280449 18 H 4.301010 3.608753 3.608470 4.650402 6.290384 19 H 3.701252 4.831991 4.079356 2.635418 3.756886 20 H 2.518268 4.079483 4.831905 4.484812 4.500388 21 H 4.848551 4.888837 4.888565 5.127706 6.680419 22 O 2.932087 3.222956 4.010594 4.539780 5.404892 23 O 3.853559 4.010805 3.222744 3.069073 4.898545 11 12 13 14 15 11 H 0.000000 12 H 2.585937 0.000000 13 H 2.897207 4.211541 0.000000 14 H 1.746804 2.505057 2.343536 0.000000 15 C 5.825725 4.312182 5.004615 5.004626 0.000000 16 C 4.280423 3.751343 2.805473 3.333550 2.244539 17 C 3.894721 2.703136 3.333629 2.805506 2.244539 18 H 6.290521 4.650808 5.719460 5.719474 1.093572 19 H 4.500266 4.484980 2.339973 3.432939 3.161921 20 H 3.757052 2.635780 3.433083 2.340074 3.161922 21 H 6.680537 5.128186 5.653068 5.653091 1.104526 22 O 4.898725 3.069538 4.643631 4.025047 1.420529 23 O 5.404906 4.540087 4.024982 4.643564 1.420513 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089218 3.089223 0.000000 19 H 1.081404 2.212269 4.046412 0.000000 20 H 2.212286 1.081403 4.046414 2.692452 0.000000 21 H 2.863320 2.863316 1.806977 3.563427 3.563430 22 O 2.259524 1.392864 2.062525 3.257679 2.109939 23 O 1.392850 2.259508 2.062527 2.109929 3.257665 21 22 23 21 H 0.000000 22 O 2.074979 0.000000 23 O 2.074944 2.288102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.813672 0.705856 1.466702 2 6 0 0.813522 -0.705578 1.466807 3 6 0 1.102678 -1.366366 0.287055 4 6 0 2.082699 -0.778982 -0.707251 5 6 0 2.082802 0.778679 -0.707414 6 6 0 1.102966 1.366417 0.286862 7 1 0 0.370449 1.245592 2.299754 8 1 0 0.370156 -1.245096 2.299924 9 1 0 0.963709 -2.445299 0.238535 10 1 0 3.087698 -1.140072 -0.448821 11 1 0 3.087877 1.139682 -0.449156 12 1 0 0.964251 2.445375 0.238192 13 1 0 1.882826 -1.172006 -1.713179 14 1 0 1.882893 1.171529 -1.713403 15 6 0 -2.587419 0.000050 0.207593 16 6 0 -0.755773 -0.691749 -0.889879 17 6 0 -0.755787 0.691652 -0.890024 18 1 0 -2.855541 0.000147 1.267787 19 1 0 -0.450571 -1.346342 -1.694735 20 1 0 -0.450587 1.346110 -1.694989 21 1 0 -3.494671 -0.000018 -0.422384 22 8 0 -1.797160 1.144084 -0.083230 23 8 0 -1.797171 -1.144018 -0.083048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534155 0.9990767 0.9274511 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537617000895 1.333874253176 2.771664336035 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537617000895 1.333874253176 2.771664336035 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537617000895 1.333874253176 2.771664336035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537617000895 1.333874253176 2.771664336035 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537333335174 -1.333349354213 2.771862777889 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537333335174 -1.333349354213 2.771862777889 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537333335174 -1.333349354213 2.771862777889 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537333335174 -1.333349354213 2.771862777889 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083759524174 -2.582058281450 0.542454471759 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.083759524174 -2.582058281450 0.542454471759 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.083759524174 -2.582058281450 0.542454471759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083759524174 -2.582058281450 0.542454471759 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935729975702 -1.472063432735 -1.336510855559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935729975702 -1.472063432735 -1.336510855559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935729975702 -1.472063432735 -1.336510855559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935729975702 -1.472063432735 -1.336510855559 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935926298902 1.471490349206 -1.336819288913 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.935926298902 1.471490349206 -1.336819288913 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.935926298902 1.471490349206 -1.336819288913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935926298902 1.471490349206 -1.336819288913 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.084304518933 2.582154284986 0.542090706216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.084304518933 2.582154284986 0.542090706216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.084304518933 2.582154284986 0.542090706216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.084304518933 2.582154284986 0.542090706216 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.700046533709 2.353827470375 4.345905481471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.700046533709 2.353827470375 4.345905481471 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.699493285990 -2.352889856576 4.346227121492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.699493285990 -2.352889856576 4.346227121492 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821146970857 -4.620945405494 0.450766715084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821146970857 -4.620945405494 0.450766715084 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.834902756078 -2.154423032621 -0.848149044582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.834902756078 -2.154423032621 -0.848149044582 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.835241823915 2.153686830590 -0.848781780151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.835241823915 2.153686830590 -0.848781780151 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.822169813890 4.621089728321 0.450117510687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.822169813890 4.621089728321 0.450117510687 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558025040730 -2.214771151658 -3.237439401080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.558025040730 -2.214771151658 -3.237439401080 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558151292686 2.213869444529 -3.237862850111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558151292686 2.213869444529 -3.237862850111 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889514043964 0.000094037107 0.392294462728 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.889514043964 0.000094037107 0.392294462728 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.889514043964 0.000094037107 0.392294462728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889514043964 0.000094037107 0.392294462728 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428204548124 -1.307215463946 -1.681627202309 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428204548124 -1.307215463946 -1.681627202309 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428204548124 -1.307215463946 -1.681627202309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428204548124 -1.307215463946 -1.681627202309 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428230423998 1.307032763160 -1.681901598511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.428230423998 1.307032763160 -1.681901598511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.428230423998 1.307032763160 -1.681901598511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428230423998 1.307032763160 -1.681901598511 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.396190373060 0.000277092542 2.395770884896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.396190373060 0.000277092542 2.395770884896 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851455048331 -2.544217059789 -3.202585119976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851455048331 -2.544217059789 -3.202585119976 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851486121636 2.543780187499 -3.203065474868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851486121636 2.543780187499 -3.203065474868 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603970870574 -0.000033744972 -0.798190601150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.603970870574 -0.000033744972 -0.798190601150 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396140369412 2.162005184783 -0.157281789016 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396140369412 2.162005184783 -0.157281789016 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396140369412 2.162005184783 -0.157281789016 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396140369412 2.162005184783 -0.157281789016 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396160246889 -2.161880864094 -0.156938248199 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396160246889 -2.161880864094 -0.156938248199 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396160246889 -2.161880864094 -0.156938248199 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396160246889 -2.161880864094 -0.156938248199 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1482850281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_ts_b3lyp_NEW.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=164758057. 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(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.35D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.33D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67987 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18125 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01190 4.12431 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 3 2PX -0.00006 -0.00003 0.00004 0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 6 3S -0.00095 0.00019 0.00056 0.00021 0.00042 7 3PX 0.00010 0.00000 -0.00004 -0.00015 -0.00041 8 3PY 0.00028 -0.00005 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 -0.00001 -0.00013 -0.00011 0.00054 10 4XX 0.00009 0.00002 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 18 2PX 0.00004 -0.00006 0.00004 0.00009 -0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00090 -0.00037 0.00056 0.00021 -0.00042 22 3PX -0.00008 0.00005 -0.00004 -0.00015 0.00041 23 3PY 0.00027 -0.00011 -0.00012 0.00018 -0.00110 24 3PZ -0.00028 0.00018 -0.00013 -0.00010 -0.00054 25 4XX -0.00006 0.00006 -0.00003 -0.00015 0.00015 26 4YY -0.00003 0.00004 -0.00001 -0.00013 0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 28 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 29 4XZ -0.00001 0.00002 -0.00002 0.00003 -0.00002 30 4YZ -0.00001 0.00000 0.00000 0.00004 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00007 -0.00012 0.00008 -0.00040 0.00093 33 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00068 0.00079 -0.00054 0.00144 -0.00417 37 3PX 0.00000 0.00015 0.00018 -0.00078 0.00116 38 3PY -0.00030 0.00030 -0.00038 0.00028 -0.00133 39 3PZ 0.00006 -0.00031 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00002 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00005 47 2S -0.00009 0.00010 -0.00005 -0.00009 0.00007 48 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 51 3S 0.00066 -0.00070 0.00003 0.00021 0.00052 52 3PX -0.00035 0.00031 -0.00022 -0.00031 0.00031 53 3PY 0.00017 0.00002 0.00017 -0.00004 0.00019 54 3PZ 0.00009 -0.00015 0.00006 -0.00029 0.00052 55 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY -0.00001 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 62 2S 0.00013 0.00004 -0.00005 -0.00009 -0.00007 63 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 66 3S -0.00093 -0.00023 0.00003 0.00021 -0.00052 67 3PX 0.00047 0.00007 -0.00022 -0.00031 -0.00031 68 3PY 0.00013 -0.00011 -0.00017 0.00004 0.00019 69 3PZ -0.00016 -0.00007 0.00006 -0.00028 -0.00052 70 4XX 0.00001 0.00000 -0.00002 -0.00005 -0.00006 71 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 72 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 73 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 74 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 77 2S -0.00012 -0.00006 0.00008 -0.00039 -0.00093 78 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 79 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 80 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 81 3S 0.00100 0.00028 -0.00054 0.00142 0.00418 82 3PX 0.00008 0.00012 0.00018 -0.00077 -0.00117 83 3PY -0.00041 -0.00009 0.00038 -0.00027 -0.00133 84 3PZ -0.00022 -0.00023 -0.00029 -0.00005 0.00027 85 4XX 0.00003 0.00001 0.00004 -0.00002 -0.00012 86 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 88 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 89 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 90 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 91 7 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 92 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 93 8 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 94 2S 0.00005 -0.00004 -0.00005 -0.00014 0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S -0.00005 0.00005 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 98 2S 0.00009 -0.00005 0.00011 0.00032 -0.00036 99 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 100 2S -0.00010 0.00001 0.00011 0.00031 0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00007 0.00002 -0.00012 -0.00010 -0.00006 103 13 H 1S -0.00005 0.00005 -0.00002 -0.00003 0.00004 104 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 105 14 H 1S 0.00007 0.00001 -0.00002 -0.00003 -0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00010 0.00035 0.04865 -0.00053 0.00000 109 2PX 0.00008 0.00026 0.00093 0.00014 0.00000 110 2PY 0.00042 -0.00013 0.00000 0.00000 -0.00006 111 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00079 -0.00265 -0.01346 0.00269 0.00001 113 3PX -0.00023 -0.00078 -0.00021 0.00125 0.00000 114 3PY -0.00113 0.00034 0.00000 0.00000 -0.00003 115 3PZ 0.00003 0.00011 0.00041 -0.00115 0.00000 116 4XX 0.00004 0.00014 -0.00874 0.00017 0.00000 117 4YY 0.00011 0.00036 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY 0.00018 -0.00005 0.00000 0.00000 0.00004 120 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ -0.00006 0.00002 0.00000 0.00000 -0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.70404 -0.70036 123 2S -0.00008 0.00028 -0.00037 0.03470 -0.03552 124 2PX 0.00016 -0.00020 -0.00006 -0.00042 0.00032 125 2PY 0.00005 -0.00014 -0.00013 -0.00028 -0.00007 126 2PZ -0.00013 0.00018 0.00003 0.00052 -0.00061 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-0.00613 147 4YY 0.00013 -0.00005 -0.00003 -0.00641 -0.00592 148 4ZZ 0.00006 -0.00002 -0.00006 -0.00633 -0.00609 149 4XY -0.00005 -0.00005 0.00004 -0.00009 0.00004 150 4XZ -0.00007 -0.00002 -0.00017 -0.00020 -0.00020 151 4YZ 0.00005 0.00006 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00005 0.00016 -0.00017 -0.00001 0.00000 153 2S 0.00004 0.00013 0.00248 0.00023 0.00000 154 19 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 155 2S 0.00008 0.00005 0.00031 0.00163 -0.00088 156 20 H 1S 0.00005 0.00010 0.00006 -0.00027 -0.00008 157 2S -0.00004 0.00009 0.00031 0.00162 0.00089 158 21 H 1S 0.00004 0.00012 -0.00010 -0.00021 0.00000 159 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S 0.87376 0.47117 -0.00006 -0.00003 -0.00013 161 2S 0.02263 0.01229 0.00005 0.00011 -0.00031 162 2PX 0.00012 0.00005 0.00010 -0.00010 -0.00007 163 2PY -0.00078 -0.00039 0.00000 -0.00004 0.00003 164 2PZ -0.00028 -0.00015 -0.00005 0.00003 0.00003 165 3S 0.01170 0.00601 0.00094 -0.00009 0.00324 166 3PX 0.00030 0.00009 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4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33333 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90463 163 2PY 0.96624 164 2PZ 1.04401 165 3S 1.01131 166 3PX 0.48634 167 3PY 0.56110 168 3PZ 0.60065 169 4XX 0.00298 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90463 178 2PY 0.96624 179 2PZ 1.04403 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863724 0.513842 -0.040452 -0.030116 -0.024797 0.567567 2 C 0.513842 4.863766 0.567547 -0.024795 -0.030119 -0.040453 3 C -0.040452 0.567547 4.996775 0.371233 -0.035090 -0.023076 4 C -0.030116 -0.024795 0.371233 5.075089 0.329149 -0.035093 5 C -0.024797 -0.030119 -0.035090 0.329149 5.075075 0.371244 6 C 0.567567 -0.040453 -0.023076 -0.035093 0.371244 4.996720 7 H 0.366953 -0.050071 0.005863 -0.000116 0.005622 -0.049076 8 H -0.050070 0.366955 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361727 -0.053190 0.005215 0.000197 10 H 0.001828 -0.005807 -0.034288 0.368640 -0.035153 0.002205 11 H -0.005805 0.001827 0.002206 -0.035155 0.368641 -0.034291 12 H -0.038391 0.007059 0.000197 0.005215 -0.053192 0.361729 13 H 0.000899 0.003490 -0.037710 0.356911 -0.028745 0.001629 14 H 0.003489 0.000899 0.001629 -0.028744 0.356910 -0.037708 15 C 0.002093 0.002094 0.001062 0.000003 0.000003 0.001061 16 C -0.027135 -0.014286 0.108696 -0.016339 -0.008676 -0.005096 17 C -0.014269 -0.027143 -0.005102 -0.008678 -0.016323 0.108675 18 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 19 H 0.001155 -0.000241 -0.025392 -0.002066 0.000177 0.001566 20 H -0.000242 0.001155 0.001566 0.000178 -0.002066 -0.025378 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001625 0.002496 -0.000063 0.000172 0.000367 -0.020440 23 O 0.002494 0.001624 -0.020453 0.000367 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366953 -0.050070 0.007059 0.001828 -0.005805 -0.038391 2 C -0.050071 0.366955 -0.038390 -0.005807 0.001827 0.007059 3 C 0.005863 -0.049076 0.361727 -0.034288 0.002206 0.000197 4 C -0.000116 0.005622 -0.053190 0.368640 -0.035155 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035153 0.368641 -0.053192 6 C -0.049076 0.005863 0.000197 0.002205 -0.034291 0.361729 7 H 0.612038 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612035 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610155 -0.000542 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000542 0.601472 -0.010679 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010679 0.601479 -0.000542 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000542 0.610158 13 H 0.000016 -0.000185 -0.001212 -0.043449 0.004711 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004711 -0.043451 -0.001211 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000247 0.000046 -0.008929 0.002107 0.000388 0.000944 17 C 0.000047 0.000247 0.000945 0.000388 0.002106 -0.008922 18 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 19 H 0.000012 -0.000105 0.000006 -0.000275 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000007 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 22 O 0.000454 -0.000013 -0.000014 -0.000001 -0.000024 0.000694 23 O -0.000013 0.000455 0.000695 -0.000024 -0.000001 -0.000014 13 14 15 16 17 18 1 C 0.000899 0.003489 0.002093 -0.027135 -0.014269 -0.000027 2 C 0.003490 0.000899 0.002094 -0.014286 -0.027143 -0.000027 3 C -0.037710 0.001629 0.001062 0.108696 -0.005102 0.000223 4 C 0.356911 -0.028744 0.000003 -0.016339 -0.008678 -0.000003 5 C -0.028745 0.356910 0.000003 -0.008676 -0.016323 -0.000003 6 C 0.001629 -0.037708 0.001061 -0.005096 0.108675 0.000223 7 H 0.000016 -0.000185 0.000109 0.000247 0.000047 0.000088 8 H -0.000185 0.000016 0.000109 0.000046 0.000247 0.000088 9 H -0.001212 -0.000165 -0.000074 -0.008929 0.000945 0.000003 10 H -0.043449 0.004711 0.000000 0.002107 0.000388 0.000000 11 H 0.004711 -0.043451 0.000000 0.000388 0.002106 0.000000 12 H -0.000165 -0.001211 -0.000074 0.000944 -0.008922 0.000003 13 H 0.625247 -0.011487 -0.000011 -0.005288 0.000464 -0.000001 14 H -0.011487 0.625248 -0.000011 0.000464 -0.005289 -0.000001 15 C -0.000011 -0.000011 4.653392 -0.062514 -0.062512 0.370047 16 C -0.005288 0.000464 -0.062514 4.925827 0.511383 0.005085 17 C 0.000464 -0.005289 -0.062512 0.511383 4.925805 0.005086 18 H -0.000001 -0.000001 0.370047 0.005085 0.005086 0.603091 19 H 0.007913 -0.000511 0.005511 0.363411 -0.045549 -0.000316 20 H -0.000510 0.007911 0.005511 -0.045551 0.363413 -0.000316 21 H 0.000001 0.000001 0.344927 0.005053 0.005053 -0.067651 22 O -0.000004 0.000142 0.265667 -0.040894 0.232655 -0.034084 23 O 0.000142 -0.000004 0.265672 0.232651 -0.040899 -0.034085 19 20 21 22 23 1 C 0.001155 -0.000242 0.000173 0.001625 0.002494 2 C -0.000241 0.001155 0.000173 0.002496 0.001624 3 C -0.025392 0.001566 -0.000104 -0.000063 -0.020453 4 C -0.002066 0.000178 0.000003 0.000172 0.000367 5 C 0.000177 -0.002066 0.000003 0.000367 0.000172 6 C 0.001566 -0.025378 -0.000104 -0.020440 -0.000063 7 H 0.000012 -0.000105 0.000002 0.000454 -0.000013 8 H -0.000105 0.000012 0.000002 -0.000013 0.000455 9 H 0.000006 -0.000045 0.000000 -0.000014 0.000695 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 12 H -0.000045 0.000007 0.000000 0.000694 -0.000014 13 H 0.007913 -0.000510 0.000001 -0.000004 0.000142 14 H -0.000511 0.007911 0.000001 0.000142 -0.000004 15 C 0.005511 0.005511 0.344927 0.265667 0.265672 16 C 0.363411 -0.045551 0.005053 -0.040894 0.232651 17 C -0.045549 0.363413 0.005053 0.232655 -0.040899 18 H -0.000316 -0.000316 -0.067651 -0.034084 -0.034085 19 H 0.566953 -0.000242 0.000721 0.002095 -0.034865 20 H -0.000242 0.566942 0.000721 -0.034866 0.002095 21 H 0.000721 0.000721 0.685948 -0.050466 -0.050471 22 O 0.002095 -0.034866 -0.050466 8.198855 -0.046013 23 O -0.034865 0.002095 -0.050471 -0.046013 8.198875 Mulliken charges: 1 1 C -0.101596 2 C -0.101596 3 C -0.147916 4 C -0.278289 5 C -0.278298 6 C -0.147900 7 H 0.123297 8 H 0.123297 9 H 0.124728 10 H 0.149027 11 H 0.149025 12 H 0.124719 13 H 0.127343 14 H 0.127346 15 C 0.207930 16 C 0.078406 17 C 0.078418 18 H 0.152575 19 H 0.160072 20 H 0.160069 21 H 0.126018 22 O -0.478339 23 O -0.478338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C 0.021701 3 C -0.023188 4 C -0.001918 5 C -0.001927 6 C -0.023181 15 C 0.486523 16 C 0.238478 17 C 0.238488 22 O -0.478339 23 O -0.478338 APT charges: 1 1 C -0.068018 2 C -0.068087 3 C 0.096372 4 C 0.094289 5 C 0.094286 6 C 0.096356 7 H 0.007983 8 H 0.007986 9 H -0.023342 10 H -0.051918 11 H -0.051919 12 H -0.023354 13 H -0.045914 14 H -0.045912 15 C 0.812940 16 C 0.311551 17 C 0.311559 18 H -0.052753 19 H 0.010286 20 H 0.010275 21 H -0.128395 22 O -0.647136 23 O -0.647136 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060035 2 C -0.060101 3 C 0.073030 4 C -0.003543 5 C -0.003546 6 C 0.073002 15 C 0.631792 16 C 0.321837 17 C 0.321834 22 O -0.647136 23 O -0.647136 Electronic spatial extent (au): = 1485.1442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1437 XY= 0.0002 XZ= -2.8245 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3015 ZZ= 1.8579 XY= 0.0002 XZ= -2.8245 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7677 YYY= -0.0004 ZZZ= -0.9049 XYY= 4.0791 XXY= 0.0006 XXZ= 0.4506 XZZ= -11.0206 YZZ= 0.0014 YYZ= -2.8064 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8738 YYYY= -453.5195 ZZZZ= -374.8221 XXXY= -0.0034 XXXZ= -18.8556 YYYX= 0.0038 YYYZ= 0.0013 ZZZX= -10.3955 ZZZY= -0.0005 XXYY= -281.2164 XXZZ= -255.2230 YYZZ= -134.5006 XXYZ= 0.0008 YYXZ= -1.1867 ZZXY= 0.0000 N-N= 6.491482850281D+02 E-N=-2.463404313435D+03 KE= 4.958692946377D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026219 2 O -19.168146 29.026400 3 O -10.286021 15.888299 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891284 9 O -10.184982 15.885132 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290474 13 O -1.006408 2.783782 14 O -0.830583 1.393775 15 O -0.761102 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511906 18 O -0.641462 1.871426 19 O -0.607853 1.697022 20 O -0.606735 1.504874 21 O -0.585295 1.405904 22 O -0.528811 1.344188 23 O -0.500667 1.235626 24 O -0.494693 0.988551 25 O -0.470843 1.372459 26 O -0.453096 1.129751 27 O -0.451442 1.558030 28 O -0.439881 1.455833 29 O -0.408474 1.373782 30 O -0.397518 1.222877 31 O -0.388484 1.335258 32 O -0.379533 1.737977 33 O -0.362680 1.577068 34 O -0.351209 2.030720 35 O -0.345828 1.372152 36 O -0.328508 2.080176 37 O -0.322522 1.474500 38 O -0.317248 1.376125 39 O -0.274649 1.485680 40 O -0.196482 1.364467 41 O -0.190513 1.731289 42 V -0.004619 1.485940 43 V 0.015433 1.609503 44 V 0.081001 0.915246 45 V 0.109309 1.687711 46 V 0.112676 1.183763 47 V 0.119648 0.934075 48 V 0.130579 1.027784 49 V 0.133835 1.168583 50 V 0.145661 1.769711 51 V 0.154506 1.476233 52 V 0.169648 1.340488 53 V 0.171654 1.165877 54 V 0.175191 1.480762 55 V 0.180018 1.674032 56 V 0.197235 1.279999 57 V 0.202998 1.210207 58 V 0.212505 2.247446 59 V 0.242898 1.377310 60 V 0.243186 1.426402 61 V 0.247893 1.298373 62 V 0.305769 1.659866 63 V 0.317429 1.461580 64 V 0.328673 1.784326 65 V 0.375844 2.420587 66 V 0.435524 1.974860 67 V 0.470780 1.836063 68 V 0.482677 1.849526 69 V 0.487316 1.723805 70 V 0.505735 1.943522 71 V 0.530408 2.089477 72 V 0.534094 2.108427 73 V 0.546821 2.682763 74 V 0.570172 2.010615 75 V 0.573647 2.105132 76 V 0.582502 1.892917 77 V 0.582921 2.333194 78 V 0.605968 2.037503 79 V 0.626447 1.941504 80 V 0.646685 2.544747 81 V 0.651716 2.585756 82 V 0.680284 2.396490 83 V 0.691773 2.207486 84 V 0.725479 2.419975 85 V 0.738150 2.502927 86 V 0.747117 2.102233 87 V 0.763059 2.595395 88 V 0.804860 2.689972 89 V 0.813036 2.493400 90 V 0.824736 2.636170 91 V 0.835676 2.550320 92 V 0.847812 2.543788 93 V 0.849114 2.717499 94 V 0.859109 2.467566 95 V 0.866604 2.758930 96 V 0.882294 2.477111 97 V 0.888054 2.763394 98 V 0.891082 2.716567 99 V 0.897249 2.421031 100 V 0.904015 2.640446 101 V 0.919501 2.645887 102 V 0.950548 2.581708 103 V 0.962276 2.723180 104 V 0.973368 2.502723 105 V 0.985606 2.701617 106 V 1.011363 2.626979 107 V 1.053438 2.444089 108 V 1.076108 2.863447 109 V 1.120444 2.670284 110 V 1.129669 2.448814 111 V 1.140318 2.491334 112 V 1.148102 2.912343 113 V 1.199617 2.731676 114 V 1.202988 2.410012 115 V 1.251517 2.443007 116 V 1.289972 2.614390 117 V 1.314336 3.088455 118 V 1.329325 2.513769 119 V 1.399922 2.550918 120 V 1.415042 2.593807 121 V 1.441405 2.613808 122 V 1.462981 2.614751 123 V 1.486730 2.665652 124 V 1.533141 2.751284 125 V 1.563848 2.815590 126 V 1.584152 2.784676 127 V 1.629008 2.826466 128 V 1.644017 2.794667 129 V 1.679870 2.875124 130 V 1.732418 2.883856 131 V 1.746845 2.873348 132 V 1.759805 3.108722 133 V 1.792153 3.008156 134 V 1.857995 3.081152 135 V 1.870901 3.167630 136 V 1.893807 3.375223 137 V 1.898640 3.266056 138 V 1.944176 3.272847 139 V 1.961285 3.454015 140 V 1.963132 3.439860 141 V 1.988871 3.731289 142 V 2.013152 3.677621 143 V 2.015462 3.676353 144 V 2.023245 3.500481 145 V 2.059246 3.569062 146 V 2.077817 3.498383 147 V 2.098825 3.469780 148 V 2.113569 3.535457 149 V 2.181249 3.674407 150 V 2.183744 3.631597 151 V 2.237840 3.551374 152 V 2.261894 3.625874 153 V 2.278205 3.580874 154 V 2.279625 3.533978 155 V 2.316282 3.724491 156 V 2.318614 3.591506 157 V 2.372396 3.754118 158 V 2.414591 3.847197 159 V 2.448603 3.809390 160 V 2.459894 3.794921 161 V 2.464067 3.874433 162 V 2.482330 3.840173 163 V 2.510894 4.035306 164 V 2.550422 3.953384 165 V 2.590780 4.382870 166 V 2.633656 4.414804 167 V 2.648746 4.252937 168 V 2.674130 4.230543 169 V 2.691907 4.389545 170 V 2.701507 4.314845 171 V 2.754751 4.306795 172 V 2.767610 4.287648 173 V 2.803459 4.638524 174 V 2.888676 4.501858 175 V 2.896738 4.660063 176 V 2.943394 4.756895 177 V 3.132756 4.935409 178 V 3.137585 4.878567 179 V 4.011899 10.923931 180 V 4.124313 10.774079 181 V 4.127735 10.127361 182 V 4.223126 10.317919 183 V 4.288354 10.231821 184 V 4.360765 10.435633 185 V 4.379915 10.329772 186 V 4.448626 10.394574 187 V 4.509004 10.502707 188 V 4.603262 10.567493 189 V 4.870961 11.529691 Total kinetic energy from orbitals= 4.958692946377D+02 Exact polarizability: 113.354 0.002 96.187 1.769 0.000 95.221 Approx polarizability: 162.474 0.004 176.000 16.890 -0.004 166.127 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 --- -520.9428 -6.3905 -4.7002 -4.6088 -0.0002 0.0003 Low frequencies --- 0.0008 65.8812 111.0629 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1845861 6.7620621 5.4585039 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 -- -520.9428 65.8708 111.0622 Red. masses -- 7.0576 3.4205 2.2868 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5116 0.3409 1.2886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 6 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 10 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 11 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 12 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 13 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 14 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8452 162.6229 167.6098 Red. masses -- 4.4021 2.6031 4.6598 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 2 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 5 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 6 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 7 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 8 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 9 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 10 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 11 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 12 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5621 264.5677 391.1438 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5616 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 5 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 6 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 7 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 8 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 9 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 10 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 12 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 13 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5255 549.2885 582.5736 Red. masses -- 3.2830 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1345 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.03 2 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 4 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 5 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 6 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 7 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 8 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 9 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 10 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 11 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 12 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 13 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 14 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 17 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 23 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3793 700.9955 744.6265 Red. masses -- 5.4916 1.1696 6.5802 Frc consts -- 1.1546 0.3386 2.1496 IR Inten -- 2.4054 19.8452 1.5308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 2 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 4 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 5 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 7 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 8 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 9 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 10 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 12 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 13 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2008 817.5874 818.3784 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4360 0.9473 26.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 2 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 3 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 4 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 5 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 6 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 7 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 8 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 9 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 10 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 11 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 12 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 13 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 14 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 0.01 0.02 0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.34 -0.01 0.02 -0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.6000 849.3887 866.8397 Red. masses -- 1.9909 1.6200 3.8476 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6362 1.7940 11.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 3 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 5 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 6 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 7 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 8 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 9 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 10 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 11 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 12 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 13 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 14 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8641 961.4566 961.7342 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1786 0.7984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.12 0.04 0.03 2 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 5 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 6 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 7 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 8 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 -0.53 0.12 -0.32 9 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 10 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.11 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.01 0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1260 1008.1369 1016.8906 Red. masses -- 3.5432 1.7772 5.8221 Frc consts -- 1.9728 1.0642 3.5472 IR Inten -- 62.0183 6.3576 2.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 2 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 5 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 6 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 7 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 8 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 9 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 10 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 11 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 12 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 13 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 14 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9486 1051.8563 1072.3460 Red. masses -- 2.8537 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6110 5.3945 82.5747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 -0.04 0.02 0.05 0.01 0.03 0.01 2 6 0.01 0.12 -0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 3 6 0.04 0.14 0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 4 6 -0.03 -0.15 0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 5 6 -0.03 0.15 0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 6 6 0.04 -0.14 0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 7 1 0.17 -0.11 -0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 8 1 0.17 0.11 -0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 9 1 -0.19 0.16 0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 10 1 -0.04 -0.18 0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 11 1 -0.04 0.18 0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 12 1 -0.19 -0.16 0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 13 1 -0.18 -0.30 0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 14 1 -0.18 0.30 0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 15 6 0.03 0.00 -0.02 0.00 0.01 0.00 -0.13 0.00 0.01 16 6 -0.02 0.02 0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 21 1 0.03 0.00 -0.01 0.00 -0.04 0.00 -0.20 0.00 0.11 22 8 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 23 8 0.01 0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2221 1111.3748 1163.9631 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0760 1.2707 1.2019 IR Inten -- 1.4130 4.7891 9.4372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 7 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 10 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 11 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 12 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 13 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 14 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6606 1191.3264 1198.8634 Red. masses -- 1.1788 1.1627 1.9788 Frc consts -- 0.9796 0.9723 1.6756 IR Inten -- 65.1850 0.0072 235.8105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 2 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 8 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 -0.03 0.21 0.12 9 1 -0.22 0.02 0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 10 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 11 1 -0.03 0.01 0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 12 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 13 1 0.14 0.28 -0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 14 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 -0.04 19 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 20 1 0.03 -0.06 -0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 21 1 -0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 0.05 22 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5655 1233.9266 1290.5955 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8106 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 6 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 8 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 10 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 11 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 13 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 14 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 20 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0134 1324.0180 1370.2918 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5262 9.8598 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 5 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 6 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 7 1 0.00 0.01 -0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 8 1 0.00 0.01 0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 9 1 0.00 0.00 0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 10 1 -0.02 -0.06 0.03 -0.13 -0.27 0.14 -0.13 -0.29 0.13 11 1 0.02 -0.06 -0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 12 1 0.00 0.00 -0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 13 1 0.00 0.07 -0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 14 1 0.00 0.07 0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1413 1459.6488 1461.2554 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4400 58.7576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 4 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 5 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 6 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 7 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 8 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 9 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 10 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 11 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 12 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 13 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5662 1518.1599 1539.0058 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7044 0.8048 9.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 -0.04 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 -0.01 0.01 0.02 4 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 0.04 -0.04 -0.04 5 6 0.01 0.03 -0.01 0.03 0.04 -0.03 0.04 0.04 -0.04 6 6 -0.06 0.00 0.13 0.00 -0.01 0.01 -0.01 -0.01 0.02 7 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 8 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 9 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 0.02 0.01 -0.01 10 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 0.25 0.42 11 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 -0.25 0.42 12 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 0.02 -0.01 -0.01 13 1 0.11 0.10 -0.09 0.45 -0.21 0.01 -0.44 0.23 -0.02 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 -0.44 -0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 19 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 0.07 0.03 -0.05 20 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 0.07 -0.03 -0.05 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9762 1573.4780 1613.1430 Red. masses -- 2.6987 1.2336 3.8024 Frc consts -- 3.9142 1.7994 5.8299 IR Inten -- 18.6287 1.2124 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 2 6 0.02 -0.19 -0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 3 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 4 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 5 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 6 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 7 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 8 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 9 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 10 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 11 1 0.06 0.04 -0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 12 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 13 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 14 1 0.31 0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 15 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.05 -0.01 0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 18 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 20 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 0.02 0.01 0.02 21 1 0.23 0.00 -0.35 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7357 3016.4997 3032.3276 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7044 36.2143 76.5064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 5 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 11 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 14 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4182 3058.2840 3111.4403 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7213 54.7745 40.9730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.36 -0.13 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 11 1 -0.36 -0.13 -0.08 0.42 0.15 0.10 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.11 0.21 0.54 0.10 0.19 0.49 0.00 0.00 0.00 14 1 -0.11 0.21 -0.54 0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3529 3163.3307 3182.8033 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0039 2.4066 29.6875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 7 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 8 1 -0.13 -0.16 0.24 -0.08 -0.10 0.16 0.26 0.31 -0.49 9 1 0.09 0.62 0.03 0.09 0.66 0.03 0.04 0.31 0.02 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 -0.04 0.31 -0.02 13 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 14 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6356 3240.2312 3259.6131 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2849 0.3587 8.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.890071806.409051945.91526 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00002 Z 0.02684 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.9 (Joules/Mol) 121.38765 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.79 189.70 233.98 241.15 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.12 1222.08 1247.19 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.20 1599.02 1674.68 1708.78 1714.05 1724.89 1744.61 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.11 2102.42 2134.52 2184.29 2214.28 2257.40 2263.88 2320.95 4268.47 4340.06 4362.84 4364.41 4400.18 4476.66 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133155D-72 -72.875641 -167.802365 Total V=0 0.126478D+17 16.102016 37.076263 Vib (Bot) 0.279997D-86 -86.552847 -199.295296 Vib (Bot) 1 0.313272D+01 0.495922 1.141903 Vib (Bot) 2 0.184370D+01 0.265690 0.611774 Vib (Bot) 3 0.154553D+01 0.189077 0.435366 Vib (Bot) 4 0.124215D+01 0.094173 0.216840 Vib (Bot) 5 0.120328D+01 0.080368 0.185055 Vib (Bot) 6 0.845953D+00 -0.072654 -0.167292 Vib (Bot) 7 0.732487D+00 -0.135200 -0.311310 Vib (Bot) 8 0.458614D+00 -0.338553 -0.779546 Vib (Bot) 9 0.303866D+00 -0.517317 -1.191167 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252125 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343646 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265956D+03 2.424811 5.583333 Vib (V=0) 1 0.367237D+01 0.564947 1.300838 Vib (V=0) 2 0.241030D+01 0.382070 0.879749 Vib (V=0) 3 0.212440D+01 0.327235 0.753487 Vib (V=0) 4 0.183900D+01 0.264582 0.609223 Vib (V=0) 5 0.180303D+01 0.256003 0.589470 Vib (V=0) 6 0.148267D+01 0.171044 0.393843 Vib (V=0) 7 0.138687D+01 0.142035 0.327049 Vib (V=0) 8 0.117847D+01 0.071320 0.164220 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645099D+06 5.809627 13.377160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000558 -0.000000749 -0.000001347 2 6 0.000001901 0.000000944 0.000002286 3 6 -0.000001871 -0.000000994 -0.000001455 4 6 0.000000384 0.000000805 -0.000001394 5 6 -0.000000114 0.000000182 -0.000001228 6 6 0.000000419 -0.000001141 -0.000000832 7 1 0.000000725 -0.000000117 -0.000000260 8 1 0.000001454 0.000000074 -0.000000022 9 1 0.000002310 -0.000000335 0.000000383 10 1 -0.000000472 0.000000097 -0.000001596 11 1 0.000000165 -0.000000101 -0.000001957 12 1 -0.000001875 -0.000000249 -0.000001241 13 1 -0.000000796 -0.000000239 -0.000000992 14 1 -0.000000878 -0.000000167 -0.000001014 15 6 -0.000002155 0.000004177 0.000000961 16 6 0.000003322 0.000003944 -0.000001144 17 6 -0.000003659 0.000005276 0.000003158 18 1 0.000001293 -0.000000642 0.000001220 19 1 -0.000002542 0.000000296 -0.000001018 20 1 0.000000654 0.000000145 0.000001731 21 1 -0.000000907 0.000002705 0.000001665 22 8 0.000004291 -0.000005942 -0.000002279 23 8 -0.000002206 -0.000007970 0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007970 RMS 0.000002235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006791 RMS 0.000001165 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 --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56946 -0.56943 -0.17307 0.17307 0.15254 D82 D11 D5 D17 D44 1 -0.15252 0.12041 -0.12039 -0.11464 0.11463 Angle between quadratic step and forces= 73.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34806 0.00000 0.00000 0.00026 0.00026 4.34833 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34856 0.00000 0.00000 -0.00024 -0.00024 4.34832 R17 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R20 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63211 0.00001 0.00000 0.00002 0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A8 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A9 1.69854 0.00000 0.00000 -0.00005 -0.00005 1.69849 A10 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A12 1.73619 0.00000 0.00000 0.00008 0.00008 1.73626 A13 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A14 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A15 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A16 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A17 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A23 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A24 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A28 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A29 1.64389 0.00000 0.00000 0.00004 0.00004 1.64394 A30 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A31 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A32 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A33 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91220 A34 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A35 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A36 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A37 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A38 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A39 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A40 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A41 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.86833 0.00000 0.00000 0.00005 0.00005 1.86838 A44 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A45 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A46 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A47 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A48 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A49 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A50 1.84725 0.00000 0.00000 -0.00003 -0.00003 1.84721 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D3 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D6 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D7 1.15229 0.00000 0.00000 0.00005 0.00005 1.15235 D8 2.81018 0.00000 0.00000 0.00001 0.00001 2.81018 D9 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D10 -1.73978 0.00000 0.00000 0.00008 0.00008 -1.73970 D11 0.58100 0.00000 0.00000 -0.00004 -0.00004 0.58096 D12 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D13 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D14 -2.81016 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D15 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D16 1.73964 0.00000 0.00000 0.00006 0.00006 1.73970 D17 -0.55056 0.00000 0.00000 0.00009 0.00009 -0.55048 D18 1.55800 0.00000 0.00000 0.00009 0.00009 1.55809 D19 -2.72550 0.00000 0.00000 0.00008 0.00008 -2.72543 D20 3.00528 0.00000 0.00000 0.00006 0.00006 3.00534 D21 -1.16934 0.00000 0.00000 0.00006 0.00006 -1.16928 D22 0.83034 0.00000 0.00000 0.00005 0.00005 0.83039 D23 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D24 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D25 -0.96152 0.00000 0.00000 -0.00001 -0.00001 -0.96153 D26 0.99648 0.00000 0.00000 0.00003 0.00003 0.99651 D27 -3.03990 0.00000 0.00000 0.00004 0.00004 -3.03987 D28 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D29 -1.12709 0.00000 0.00000 0.00003 0.00003 -1.12706 D30 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D31 -3.12507 0.00000 0.00000 0.00005 0.00005 -3.12502 D32 3.11061 0.00000 0.00000 0.00004 0.00004 3.11066 D33 -0.92577 0.00000 0.00000 0.00005 0.00005 -0.92572 D34 1.11264 0.00000 0.00000 0.00006 0.00006 1.11270 D35 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D36 2.09742 0.00000 0.00000 -0.00010 -0.00010 2.09732 D37 -2.16722 0.00000 0.00000 -0.00010 -0.00010 -2.16732 D38 -2.09722 0.00000 0.00000 -0.00010 -0.00010 -2.09732 D39 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D40 2.01864 0.00000 0.00000 -0.00009 -0.00009 2.01855 D41 2.16741 0.00000 0.00000 -0.00010 -0.00010 2.16732 D42 -2.01846 0.00000 0.00000 -0.00009 -0.00009 -2.01855 D43 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D44 0.55040 0.00000 0.00000 0.00008 0.00008 0.55048 D45 -3.00541 0.00000 0.00000 0.00006 0.00006 -3.00534 D46 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D47 -1.55816 0.00000 0.00000 0.00007 0.00007 -1.55809 D48 1.16922 0.00000 0.00000 0.00006 0.00006 1.16928 D49 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D50 2.72536 0.00000 0.00000 0.00007 0.00007 2.72542 D51 -0.83045 0.00000 0.00000 0.00006 0.00006 -0.83039 D52 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D53 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D54 3.03983 0.00000 0.00000 0.00004 0.00004 3.03987 D55 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D56 1.12702 0.00000 0.00000 0.00004 0.00004 1.12706 D57 -1.11979 0.00000 0.00000 0.00004 0.00004 -1.11975 D58 3.12498 0.00000 0.00000 0.00004 0.00004 3.12502 D59 -3.11070 0.00000 0.00000 0.00004 0.00004 -3.11066 D60 0.92567 0.00000 0.00000 0.00005 0.00005 0.92572 D61 -1.11274 0.00000 0.00000 0.00004 0.00004 -1.11270 D62 2.37591 0.00000 0.00000 0.00012 0.00012 2.37604 D63 -1.78338 0.00000 0.00000 0.00013 0.00013 -1.78325 D64 0.30130 0.00000 0.00000 0.00014 0.00014 0.30144 D65 -2.37587 0.00000 0.00000 -0.00016 -0.00016 -2.37604 D66 1.78343 0.00000 0.00000 -0.00018 -0.00018 1.78325 D67 -0.30127 0.00000 0.00000 -0.00017 -0.00017 -0.30144 D68 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D69 1.77287 0.00000 0.00000 -0.00002 -0.00002 1.77285 D70 -1.91790 0.00000 0.00000 -0.00004 -0.00004 -1.91794 D71 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 2.59239 0.00000 0.00000 0.00001 0.00001 2.59240 D74 1.91799 0.00000 0.00000 -0.00005 -0.00005 1.91794 D75 -2.59236 0.00000 0.00000 -0.00003 -0.00003 -2.59239 D76 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D77 2.16057 0.00000 0.00000 0.00008 0.00008 2.16065 D78 0.18703 0.00000 0.00000 0.00013 0.00013 0.18717 D79 -2.47182 0.00000 0.00000 0.00008 0.00008 -2.47174 D80 -2.16055 0.00000 0.00000 -0.00010 -0.00010 -2.16065 D81 -0.18711 0.00000 0.00000 -0.00006 -0.00006 -0.18717 D82 2.47182 0.00000 0.00000 -0.00008 -0.00008 2.47174 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.503472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3012 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5414 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7622 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6682 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0002 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3192 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9491 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1933 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4761 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8251 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0583 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.1649 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1843 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9625 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.324 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8257 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1839 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9631 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0579 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1647 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6694 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0007 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.314 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9481 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.188 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4849 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5829 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5607 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.562 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8911 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8894 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2928 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0532 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5827 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2629 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2463 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9511 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4613 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0476 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5828 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2645 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2482 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9515 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4612 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8378 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8395 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7554 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7573 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2853 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1571 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0214 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0114 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4538 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -99.6819 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2886 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1556 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0273 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0101 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4543 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6741 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.545 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2669 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.1599 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.1896 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9984 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5748 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5238 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6643 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -55.0911 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.0941 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1737 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.3813 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5777 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1545 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0531 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2251 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0427 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 63.7497 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0058 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1731 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.1727 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1618 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0055 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6598 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1836 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6491 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0051 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5356 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.197 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.524 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2761 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9913 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 169.6643 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 156.1515 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -47.5811 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 55.0919 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.0975 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1694 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 57.377 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5737 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.1594 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0481 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2298 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0371 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -63.7554 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1298 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1802 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2631 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1275 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1828 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2616 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0023 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.578 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8878 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.577 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0013 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5329 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.893 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5313 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0029 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.7916 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7163 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6248 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.7906 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7206 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RB3LYP|6-31G(d)|C9H12O2|EO1013|19- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.8230995338,0.7056262634,1.525 0602135|C,0.8229863439,-0.7058076803,1.5249206833|C,1.1455453846,-1.36 63875468,0.353742909|C,2.153388853,-0.7788106977,-0.6122327068|C,2.153 453367,0.7788508831,-0.6121277816|C,1.1457619941,1.3663960427,0.354023 819|H,0.3563841401,1.2452094859,2.3452827234|H,0.3561569643,-1.2454780 496,2.345020613|H,1.0080410692,-2.4453150833,0.3011135548|H,3.15065424 17,-1.1399205172,-0.3254300912|H,3.1507787529,1.1398330621,-0.32537166 |H,1.0084538209,2.4453592691,0.3016179469|H,1.982172437,-1.1716674096, -1.623497669|H,1.982179431,1.171868264,-1.6233208745|C,-2.5408461475,- 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CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 18:20:27 2017.