Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9524. 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 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.49068 0.83851 0. H -1.64488 1.91185 -0.10265 C -1.88115 0.18639 1.16175 H -2.34274 0.73228 1.9793 C -1.88175 -1.22158 1.16227 H -2.34367 -1.76651 1.98024 C -1.49206 -1.87482 0.00079 H -1.64678 -2.94821 -0.10081 C -0.40063 0.25235 -0.86517 C -0.40115 -1.29022 -0.86444 H -0.46324 0.63765 -1.89967 H 0.57314 0.61778 -0.47376 H 0.57217 -1.65592 -0.47215 H -0.46349 -1.67645 -1.89859 C -3.10448 0.18104 -1.2467 H -2.77685 0.89551 -1.97742 C -3.10448 -1.2183 -1.24596 H -2.77757 -1.93326 -1.97661 O -4.23099 0.64607 -0.53483 O -4.23139 -1.68243 -0.53388 C -4.88597 -0.51787 0.03764 H -5.93152 -0.51783 -0.29487 H -4.71964 -0.51741 1.12282 Add virtual bond connecting atoms C15 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1426 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.408 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1413 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5426 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0733 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1278 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.5123 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 98.1011 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.0088 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.5233 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 95.2334 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.8897 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.0442 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1447 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1481 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.0393 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8902 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.121 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 119.9959 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 97.5543 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 115.5093 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0978 calculate D2E/DX2 analytically ! ! A18 A(10,7,17) 95.2605 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 112.8087 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 111.0941 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 107.6429 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.4197 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2059 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.3409 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 112.8072 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 107.6412 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 111.0961 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.2054 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.4196 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.343 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 87.8195 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 107.851 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 101.9219 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7673 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5754 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2211 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.8727 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.8665 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 101.9253 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.743 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2133 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.5659 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1307 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1302 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4973 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0667 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7108 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0673 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7158 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0073 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.0365 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 155.5457 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -35.4251 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) -103.9375 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) 65.0917 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -169.6803 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -45.0766 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 69.7734 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 33.7003 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 158.3041 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -86.8459 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) -68.1135 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 56.4902 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) 171.3403 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) 47.2425 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) -179.2822 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) -64.3538 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 169.2608 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -57.2639 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,19) 57.6645 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) -69.4951 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) 63.9802 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,19) 178.9085 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -169.1214 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0127 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0074 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 169.1013 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.0662 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 35.457 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -65.1077 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.042 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -155.5188 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 103.9165 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -33.7491 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,13) 86.7943 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,14) -158.3531 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 169.6911 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -69.7654 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 45.0871 calculate D2E/DX2 analytically ! ! D41 D(17,7,10,9) 68.1148 calculate D2E/DX2 analytically ! ! D42 D(17,7,10,13) -171.3417 calculate D2E/DX2 analytically ! ! D43 D(17,7,10,14) -56.4892 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,15) 57.2495 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -169.2767 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,20) -57.68 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.2676 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -47.2585 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 64.3382 calculate D2E/DX2 analytically ! ! D50 D(10,7,17,15) -63.9929 calculate D2E/DX2 analytically ! ! D51 D(10,7,17,18) 69.4809 calculate D2E/DX2 analytically ! ! D52 D(10,7,17,20) -178.9223 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) 0.0278 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,13) -119.6166 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,14) 125.0009 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -124.9439 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 115.4117 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) 0.0292 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) 119.6757 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 0.0313 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -115.3512 calculate D2E/DX2 analytically ! ! D62 D(1,15,17,7) 0.009 calculate D2E/DX2 analytically ! ! D63 D(1,15,17,18) -103.6013 calculate D2E/DX2 analytically ! ! D64 D(1,15,17,20) 110.026 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 103.5429 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0674 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -146.44 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -109.9971 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 146.3926 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0199 calculate D2E/DX2 analytically ! ! D71 D(1,15,19,21) -108.4046 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 159.207 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 5.5121 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) 108.3959 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -5.5438 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -159.1648 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -8.7384 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -124.6405 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 108.2385 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 8.7502 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 124.6518 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -108.2234 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 -1.490683 0.838509 0.000000 2 1 0 -1.644878 1.911849 -0.102654 3 6 0 -1.881152 0.186392 1.161747 4 1 0 -2.342736 0.732275 1.979301 5 6 0 -1.881753 -1.221577 1.162267 6 1 0 -2.343674 -1.766510 1.980243 7 6 0 -1.492057 -1.874820 0.000793 8 1 0 -1.646778 -2.948215 -0.100811 9 6 0 -0.400631 0.252348 -0.865173 10 6 0 -0.401146 -1.290221 -0.864443 11 1 0 -0.463242 0.637648 -1.899666 12 1 0 0.573139 0.617784 -0.473760 13 1 0 0.572166 -1.655925 -0.472152 14 1 0 -0.463487 -1.676453 -1.898594 15 6 0 -3.104481 0.181035 -1.246704 16 1 0 -2.776852 0.895514 -1.977422 17 6 0 -3.104482 -1.218302 -1.245957 18 1 0 -2.777573 -1.933259 -1.976610 19 8 0 -4.230991 0.646068 -0.534830 20 8 0 -4.231391 -1.682432 -0.533883 21 6 0 -4.885969 -0.517870 0.037635 22 1 0 -5.931523 -0.517826 -0.294869 23 1 0 -4.719643 -0.517408 1.122821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089207 0.000000 3 C 1.388301 2.152147 0.000000 4 H 2.157525 2.492576 1.086021 0.000000 5 C 2.397448 3.387402 1.407969 2.167392 0.000000 6 H 3.381580 4.284519 2.167415 2.498785 1.086005 7 C 2.713329 3.791163 2.397458 3.381581 1.388384 8 H 3.791280 4.860065 3.387439 4.284534 2.152175 9 C 1.510074 2.209871 2.510916 3.477518 2.911476 10 C 2.542802 3.518586 2.911400 3.993387 2.510869 11 H 2.169035 2.499821 3.403873 4.311361 3.852833 12 H 2.128974 2.594595 2.980692 3.812210 3.476540 13 H 3.271158 4.216731 3.475993 4.495528 2.980218 14 H 3.314336 4.182941 3.853006 4.936762 3.404007 15 C 2.142636 2.536732 2.701333 3.360242 3.043933 16 H 2.359593 2.414344 3.340586 3.983812 3.891134 17 C 2.896071 3.638053 3.044132 3.845425 2.700855 18 H 3.639474 4.424880 3.891757 4.789926 3.340888 19 O 2.798636 2.911522 2.934522 3.145440 3.447775 20 O 3.761869 4.449142 3.448375 3.964079 2.934299 21 C 3.656384 4.053133 3.284591 3.435253 3.284100 22 H 4.652704 4.931084 4.361555 4.428769 4.361095 23 H 3.677692 4.105759 2.924702 2.818679 2.924214 6 7 8 9 10 6 H 0.000000 7 C 2.157592 0.000000 8 H 2.492564 1.089238 0.000000 9 C 3.993444 2.542824 3.518627 0.000000 10 C 3.477428 1.510125 2.209904 1.542569 0.000000 11 H 4.936567 3.314016 4.182708 1.105691 2.189114 12 H 4.496086 3.271591 4.217045 1.111295 2.177693 13 H 3.811639 2.128992 2.594537 2.177683 1.111291 14 H 4.311449 2.169096 2.499916 2.189106 1.105681 15 C 3.845120 2.895289 3.637331 2.731567 3.101409 16 H 4.789272 3.638514 4.424137 2.701331 3.414695 17 C 3.359721 2.141335 2.535520 3.101390 2.731071 18 H 3.984063 2.359256 2.414012 3.414970 2.701447 19 O 3.963343 3.760788 4.448078 3.864686 4.304134 20 O 3.145056 2.797649 2.910323 4.304399 3.864437 21 C 3.434544 3.655312 4.051926 4.639672 4.639387 22 H 4.428093 4.651635 4.929857 5.613304 5.613028 23 H 2.817917 3.676796 4.104704 4.816483 4.816210 11 12 13 14 15 11 H 0.000000 12 H 1.762864 0.000000 13 H 2.893155 2.273710 0.000000 14 H 2.314101 2.892796 1.762877 0.000000 15 C 2.758804 3.783263 4.182354 3.293945 0.000000 16 H 2.329234 3.682468 4.471197 3.460186 1.073205 17 C 3.293635 4.182391 3.782595 2.758748 1.399337 18 H 3.460002 4.471426 3.682534 2.329599 2.260502 19 O 4.007341 4.804601 5.326670 4.631203 1.411398 20 O 4.631099 5.327112 4.804027 4.007440 2.291408 21 C 4.964763 5.599383 5.598776 4.964841 2.304711 22 H 5.814859 6.605470 6.604897 5.814961 3.063750 23 H 5.346637 5.643693 5.642996 5.346700 2.951478 16 17 18 19 20 16 H 0.000000 17 C 2.260664 0.000000 18 H 2.828773 1.073260 0.000000 19 O 2.063447 2.291419 3.293035 0.000000 20 O 3.293219 1.411520 2.063483 2.328500 0.000000 21 C 3.241371 2.304758 3.241272 1.453088 1.453035 22 H 3.844537 3.063886 3.844360 2.074618 2.074580 23 H 3.922027 2.951458 3.922084 2.083330 2.083348 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097858 1.865073 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 -0.991247 -1.356783 0.290523 2 1 0 -0.837052 -2.430123 0.187869 3 6 0 -0.600778 -0.704666 1.452270 4 1 0 -0.139194 -1.250549 2.269824 5 6 0 -0.600177 0.703303 1.452790 6 1 0 -0.138256 1.248236 2.270766 7 6 0 -0.989873 1.356546 0.291316 8 1 0 -0.835152 2.429941 0.189712 9 6 0 -2.081299 -0.770622 -0.574650 10 6 0 -2.080784 0.771947 -0.573920 11 1 0 -2.018688 -1.155922 -1.609143 12 1 0 -3.055069 -1.136058 -0.183237 13 1 0 -3.054096 1.137651 -0.181629 14 1 0 -2.018443 1.158179 -1.608071 15 6 0 0.622551 -0.699309 -0.956181 16 1 0 0.294922 -1.413788 -1.686899 17 6 0 0.622552 0.700028 -0.955434 18 1 0 0.295643 1.414985 -1.686087 19 8 0 1.749061 -1.164342 -0.244307 20 8 0 1.749461 1.164158 -0.243360 21 6 0 2.404039 -0.000404 0.328158 22 1 0 3.449593 -0.000448 -0.004346 23 1 0 2.237713 -0.000866 1.413344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533720 1.0814034 0.9942653 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 658.6012904886 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) = -500.485119510 A.U. after 15 cycles NFock= 15 Conv=0.35D-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= 1.28D-01 1.76D-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= 1.16D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.12D-05 1.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-07 6.29D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-10 1.84D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.73D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 389 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 -- -19.16392 -19.16388 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70221 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86490 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89324 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22470 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34486 1.37465 1.43126 1.44012 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54389 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65280 1.65751 1.71055 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41052 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54845 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01600 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034122 0.361983 0.528069 -0.050519 -0.040501 0.005936 2 H 0.361983 0.607352 -0.036895 -0.007365 0.006848 -0.000140 3 C 0.528069 -0.036895 4.882425 0.368948 0.551360 -0.050659 4 H -0.050519 -0.007365 0.368948 0.612719 -0.050676 -0.007234 5 C -0.040501 0.006848 0.551360 -0.050676 4.882854 0.368954 6 H 0.005936 -0.000140 -0.050659 -0.007234 0.368954 0.612690 7 C -0.023542 0.000278 -0.040471 0.005936 0.527909 -0.050515 8 H 0.000279 -0.000004 0.006848 -0.000140 -0.036893 -0.007363 9 C 0.365959 -0.051175 -0.024944 0.005177 -0.029311 -0.000131 10 C -0.038529 0.005494 -0.029294 -0.000132 -0.024935 0.005175 11 H -0.039158 -0.001367 0.004049 -0.000175 0.000771 0.000015 12 H -0.033040 -0.000896 -0.006291 -0.000024 0.002365 0.000005 13 H 0.002068 -0.000119 0.002368 0.000005 -0.006296 -0.000024 14 H 0.002023 -0.000179 0.000770 0.000015 0.004052 -0.000175 15 C 0.159037 -0.014480 -0.021646 0.000659 -0.036115 0.000523 16 H -0.034817 -0.000541 0.000164 -0.000176 0.001388 0.000013 17 C -0.012627 0.001635 -0.036037 0.000524 -0.021746 0.000656 18 H 0.002268 -0.000062 0.001385 0.000013 0.000176 -0.000176 19 O -0.032944 0.001669 0.003094 0.000092 0.002964 -0.000046 20 O -0.000163 -0.000020 0.002944 -0.000046 0.003098 0.000096 21 C 0.000365 -0.000118 -0.000111 -0.000234 -0.000104 -0.000235 22 H -0.000134 0.000001 0.000461 -0.000005 0.000462 -0.000005 23 H 0.001401 -0.000006 -0.000760 0.001127 -0.000766 0.001127 7 8 9 10 11 12 1 C -0.023542 0.000279 0.365959 -0.038529 -0.039158 -0.033040 2 H 0.000278 -0.000004 -0.051175 0.005494 -0.001367 -0.000896 3 C -0.040471 0.006848 -0.024944 -0.029294 0.004049 -0.006291 4 H 0.005936 -0.000140 0.005177 -0.000132 -0.000175 -0.000024 5 C 0.527909 -0.036893 -0.029311 -0.024935 0.000771 0.002365 6 H -0.050515 -0.007363 -0.000131 0.005175 0.000015 0.000005 7 C 5.034284 0.361975 -0.038498 0.365842 0.002016 0.002077 8 H 0.361975 0.607348 0.005493 -0.051155 -0.000179 -0.000119 9 C -0.038498 0.005493 5.085982 0.334335 0.359014 0.363302 10 C 0.365842 -0.051155 0.334335 5.086185 -0.030669 -0.035452 11 H 0.002016 -0.000179 0.359014 -0.030669 0.627272 -0.042690 12 H 0.002077 -0.000119 0.363302 -0.035452 -0.042690 0.608956 13 H -0.033011 -0.000898 -0.035433 0.363281 0.004905 -0.011030 14 H -0.039156 -0.001365 -0.030678 0.359008 -0.012253 0.004904 15 C -0.012661 0.001642 -0.025088 -0.012997 -0.006431 0.002908 16 H 0.002270 -0.000062 -0.002551 0.000144 0.008629 -0.000344 17 C 0.159190 -0.014519 -0.012972 -0.025200 0.000641 0.000493 18 H -0.034875 -0.000549 0.000140 -0.002546 -0.000586 0.000025 19 O -0.000169 -0.000020 0.000863 0.000257 0.000186 -0.000042 20 O -0.033002 0.001672 0.000256 0.000868 -0.000005 -0.000001 21 C 0.000364 -0.000118 -0.000034 -0.000034 -0.000011 0.000001 22 H -0.000134 0.000001 0.000005 0.000005 0.000000 0.000000 23 H 0.001405 -0.000006 -0.000039 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.002068 0.002023 0.159037 -0.034817 -0.012627 0.002268 2 H -0.000119 -0.000179 -0.014480 -0.000541 0.001635 -0.000062 3 C 0.002368 0.000770 -0.021646 0.000164 -0.036037 0.001385 4 H 0.000005 0.000015 0.000659 -0.000176 0.000524 0.000013 5 C -0.006296 0.004052 -0.036115 0.001388 -0.021746 0.000176 6 H -0.000024 -0.000175 0.000523 0.000013 0.000656 -0.000176 7 C -0.033011 -0.039156 -0.012661 0.002270 0.159190 -0.034875 8 H -0.000898 -0.001365 0.001642 -0.000062 -0.014519 -0.000549 9 C -0.035433 -0.030678 -0.025088 -0.002551 -0.012972 0.000140 10 C 0.363281 0.359008 -0.012997 0.000144 -0.025200 -0.002546 11 H 0.004905 -0.012253 -0.006431 0.008629 0.000641 -0.000586 12 H -0.011030 0.004904 0.002908 -0.000344 0.000493 0.000025 13 H 0.608915 -0.042671 0.000493 0.000025 0.002912 -0.000344 14 H -0.042671 0.627247 0.000642 -0.000586 -0.006419 0.008627 15 C 0.000493 0.000642 4.931883 0.367988 0.471486 -0.040666 16 H 0.000025 -0.000586 0.367988 0.562642 -0.040680 -0.001620 17 C 0.002912 -0.006419 0.471486 -0.040680 4.932079 0.367978 18 H -0.000344 0.008627 -0.040666 -0.001620 0.367978 0.562712 19 O -0.000001 -0.000005 0.226624 -0.034812 -0.036307 0.002058 20 O -0.000042 0.000186 -0.036301 0.002058 0.226580 -0.034812 21 C 0.000001 -0.000011 -0.053332 0.005553 -0.053346 0.005551 22 H 0.000000 0.000000 0.004154 0.000066 0.004162 0.000066 23 H 0.000002 -0.000003 0.003754 -0.000344 0.003745 -0.000345 19 20 21 22 23 1 C -0.032944 -0.000163 0.000365 -0.000134 0.001401 2 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 3 C 0.003094 0.002944 -0.000111 0.000461 -0.000760 4 H 0.000092 -0.000046 -0.000234 -0.000005 0.001127 5 C 0.002964 0.003098 -0.000104 0.000462 -0.000766 6 H -0.000046 0.000096 -0.000235 -0.000005 0.001127 7 C -0.000169 -0.033002 0.000364 -0.000134 0.001405 8 H -0.000020 0.001672 -0.000118 0.000001 -0.000006 9 C 0.000863 0.000256 -0.000034 0.000005 -0.000039 10 C 0.000257 0.000868 -0.000034 0.000005 -0.000039 11 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 12 H -0.000042 -0.000001 0.000001 0.000000 0.000002 13 H -0.000001 -0.000042 0.000001 0.000000 0.000002 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 C 0.226624 -0.036301 -0.053332 0.004154 0.003754 16 H -0.034812 0.002058 0.005553 0.000066 -0.000344 17 C -0.036307 0.226580 -0.053346 0.004162 0.003745 18 H 0.002058 -0.034812 0.005551 0.000066 -0.000345 19 O 8.234540 -0.040875 0.250615 -0.037540 -0.044657 20 O -0.040875 8.234659 0.250668 -0.037550 -0.044658 21 C 0.250615 0.250668 4.669246 0.355659 0.361532 22 H -0.037540 -0.037550 0.355659 0.620096 -0.059681 23 H -0.044657 -0.044658 0.361532 -0.059681 0.626086 Mulliken charges: 1 1 C -0.157537 2 H 0.128106 3 C -0.105776 4 H 0.121510 5 C -0.105858 6 H 0.121510 7 C -0.157511 8 H 0.128133 9 C -0.269673 10 C -0.269615 11 H 0.126028 12 H 0.144889 13 H 0.144893 14 H 0.126027 15 C 0.087925 16 H 0.165593 17 C 0.087771 18 H 0.165580 19 O -0.495546 20 O -0.495613 21 C 0.208130 22 H 0.149910 23 H 0.151125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029432 3 C 0.015735 5 C 0.015652 7 C -0.029379 9 C 0.001243 10 C 0.001305 15 C 0.253518 17 C 0.253351 19 O -0.495546 20 O -0.495613 21 C 0.509166 APT charges: 1 1 C -0.482107 2 H 0.466480 3 C -0.497300 4 H 0.489237 5 C -0.497452 6 H 0.489216 7 C -0.482222 8 H 0.466466 9 C -0.945928 10 C -0.945895 11 H 0.407753 12 H 0.558176 13 H 0.558090 14 H 0.407854 15 C -0.353670 16 H 0.483169 17 C -0.353795 18 H 0.483259 19 O -0.332911 20 O -0.333098 21 C -0.524148 22 H 0.634367 23 H 0.304460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015627 3 C -0.008064 5 C -0.008236 7 C -0.015756 9 C 0.020001 10 C 0.020049 15 C 0.129498 17 C 0.129465 19 O -0.332911 20 O -0.333098 21 C 0.414679 Electronic spatial extent (au): = 1410.9202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7799 XY= -0.0023 XZ= 3.8731 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7826 XY= -0.0023 XZ= 3.8731 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3750 YYY= 0.0026 ZZZ= -3.1482 XYY= -4.3860 XXY= -0.0075 XXZ= 2.3014 XZZ= 9.8004 YZZ= -0.0037 YYZ= -2.9603 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7350 YYYY= -455.1763 ZZZZ= -374.2013 XXXY= -0.0288 XXXZ= 9.5891 YYYX= 0.0073 YYYZ= -0.0025 ZZZX= 10.5885 ZZZY= 0.0026 XXYY= -266.3880 XXZZ= -239.5930 YYZZ= -133.2989 XXYZ= -0.0010 YYXZ= 2.6227 ZZXY= 0.0007 N-N= 6.586012904886D+02 E-N=-2.482271659252D+03 KE= 4.957891700460D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.807 0.019 173.588 -16.433 0.020 165.685 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 -0.011016821 -0.001650133 -0.018274223 2 1 0.001652418 0.000166655 0.003614830 3 6 0.004941014 -0.015280407 0.013708614 4 1 -0.001473930 0.000388628 -0.000142310 5 6 0.004977582 0.015267544 0.013691246 6 1 -0.001481039 -0.000388258 -0.000137225 7 6 -0.011008646 0.001639678 -0.018263204 8 1 0.001655044 -0.000146031 0.003613664 9 6 0.014051415 0.008913374 -0.000110900 10 6 0.014051039 -0.008926697 -0.000083244 11 1 -0.000765153 0.000224058 0.004951878 12 1 -0.005672947 -0.002515529 -0.003755166 13 1 -0.005674657 0.002513607 -0.003758562 14 1 -0.000770735 -0.000219201 0.004947803 15 6 -0.004293063 0.014657659 0.020487045 16 1 -0.000362814 -0.003914014 -0.011786750 17 6 -0.004287102 -0.014645643 0.020486986 18 1 -0.000359837 0.003918983 -0.011764752 19 8 -0.003993961 -0.018073238 -0.000461694 20 8 -0.003988570 0.018078799 -0.000481694 21 6 0.022884663 -0.000015342 -0.021285767 22 1 -0.000565889 0.000004104 0.007629947 23 1 -0.008498011 0.000001403 -0.002826522 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884663 RMS 0.009299932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476099 RMS 0.003591814 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 0.00022 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 --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35269 0.35276 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D76 1 -0.55210 -0.55165 -0.18633 0.18633 0.14239 D72 R18 D30 D4 D33 1 -0.14228 0.13193 0.12185 -0.12179 0.12043 RFO step: Lambda0=4.223690864D-03 Lambda=-1.19705137D-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)= 0.03929267 RMS(Int)= 0.00049660 Iteration 2 RMS(Cart)= 0.00048867 RMS(Int)= 0.00016074 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R2 2.62351 0.01193 0.00000 -0.00447 -0.00461 2.61890 R3 2.85363 0.00361 0.00000 0.00566 0.00562 2.85924 R4 4.04899 0.00083 0.00000 0.18338 0.18350 4.23249 R5 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R6 2.66068 -0.01158 0.00000 0.00277 0.00248 2.66316 R7 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R8 2.62367 0.01191 0.00000 -0.00454 -0.00468 2.61899 R9 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R10 2.85372 0.00361 0.00000 0.00561 0.00557 2.85929 R11 4.04654 0.00083 0.00000 0.18384 0.18396 4.23050 R12 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R14 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R15 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R17 2.02806 0.00531 0.00000 0.00889 0.00889 2.03696 R18 2.64436 0.00248 0.00000 -0.02289 -0.02274 2.62163 R19 2.66716 -0.00893 0.00000 -0.03073 -0.03082 2.63634 R20 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R21 2.66739 -0.00893 0.00000 -0.03081 -0.03089 2.63650 R22 2.74594 -0.01548 0.00000 -0.04368 -0.04348 2.70246 R23 2.74584 -0.01548 0.00000 -0.04366 -0.04346 2.70238 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A2 2.01607 -0.00078 0.00000 0.00427 0.00426 2.02033 A3 1.71219 0.00001 0.00000 0.00314 0.00333 1.71551 A4 2.09455 0.00006 0.00000 0.00585 0.00600 2.10055 A5 1.70210 0.00252 0.00000 0.00321 0.00322 1.70532 A6 1.66214 0.00102 0.00000 -0.01264 -0.01281 1.64933 A7 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A8 2.06026 -0.00029 0.00000 0.00497 0.00482 2.06508 A9 2.09692 0.00015 0.00000 -0.00214 -0.00226 2.09466 A10 2.09698 0.00015 0.00000 -0.00217 -0.00228 2.09470 A11 2.06017 -0.00030 0.00000 0.00497 0.00481 2.06499 A12 2.10993 -0.00011 0.00000 -0.00751 -0.00759 2.10234 A13 2.09651 -0.00077 0.00000 -0.00751 -0.00766 2.08885 A14 2.09432 0.00006 0.00000 0.00591 0.00606 2.10038 A15 1.70264 0.00252 0.00000 0.00311 0.00312 1.70577 A16 2.01602 -0.00079 0.00000 0.00428 0.00427 2.02029 A17 1.71213 0.00002 0.00000 0.00309 0.00328 1.71541 A18 1.66261 0.00102 0.00000 -0.01273 -0.01290 1.64971 A19 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A20 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A21 1.87872 0.00170 0.00000 0.00322 0.00327 1.88200 A22 1.92719 0.00171 0.00000 0.00916 0.00915 1.93634 A23 1.90600 0.00023 0.00000 -0.00330 -0.00316 1.90284 A24 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A25 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A26 1.87869 0.00169 0.00000 0.00319 0.00325 1.88194 A27 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A28 1.90599 0.00023 0.00000 -0.00328 -0.00314 1.90285 A29 1.92719 0.00171 0.00000 0.00915 0.00914 1.93632 A30 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83798 A31 1.53274 0.00226 0.00000 0.00141 0.00058 1.53331 A32 1.88236 -0.00062 0.00000 -0.00884 -0.00862 1.87373 A33 1.77887 0.00558 0.00000 0.01673 0.01664 1.79552 A34 2.29977 -0.00319 0.00000 -0.03819 -0.03827 2.26150 A35 1.94736 0.00303 0.00000 0.03837 0.03849 1.98585 A36 1.90627 -0.00306 0.00000 -0.00137 -0.00145 1.90482 A37 1.88273 -0.00060 0.00000 -0.00886 -0.00864 1.87409 A38 1.53356 0.00226 0.00000 0.00121 0.00038 1.53394 A39 1.77893 0.00558 0.00000 0.01668 0.01660 1.79553 A40 2.29935 -0.00320 0.00000 -0.03807 -0.03816 2.26119 A41 1.90613 -0.00307 0.00000 -0.00136 -0.00144 1.90470 A42 1.94719 0.00302 0.00000 0.03838 0.03851 1.98571 A43 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86696 A44 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86697 A45 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A47 1.89736 0.00171 0.00000 0.01535 0.01504 1.91240 A48 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A49 1.89745 0.00171 0.00000 0.01534 0.01503 1.91248 A50 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 D1 0.00013 0.00214 0.00000 0.03813 0.03813 0.03826 D2 2.95024 0.00061 0.00000 0.01029 0.01024 2.96048 D3 2.71478 -0.00202 0.00000 0.04603 0.04604 2.76083 D4 -0.61828 -0.00354 0.00000 0.01819 0.01815 -0.60013 D5 -1.81405 0.00074 0.00000 0.03449 0.03433 -1.77972 D6 1.13606 -0.00078 0.00000 0.00665 0.00644 1.14251 D7 -2.96148 -0.00098 0.00000 -0.01418 -0.01406 -2.97554 D8 -0.78674 -0.00101 0.00000 -0.00877 -0.00877 -0.79551 D9 1.21778 -0.00147 0.00000 -0.01205 -0.01201 1.20576 D10 0.58818 0.00300 0.00000 -0.01891 -0.01883 0.56935 D11 2.76293 0.00297 0.00000 -0.01350 -0.01354 2.74939 D12 -1.51575 0.00251 0.00000 -0.01678 -0.01678 -1.53253 D13 -1.18880 -0.00059 0.00000 -0.01623 -0.01603 -1.20483 D14 0.98594 -0.00062 0.00000 -0.01082 -0.01074 0.97521 D15 2.99045 -0.00109 0.00000 -0.01409 -0.01398 2.97647 D16 0.82454 0.00347 0.00000 0.05300 0.05304 0.87758 D17 -3.12906 0.00079 0.00000 0.01007 0.01005 -3.11901 D18 -1.12319 -0.00034 0.00000 0.01274 0.01260 -1.11059 D19 2.95416 0.00332 0.00000 0.04672 0.04667 3.00083 D20 -0.99944 0.00063 0.00000 0.00379 0.00368 -0.99576 D21 1.00644 -0.00050 0.00000 0.00646 0.00622 1.01266 D22 -1.21292 0.00406 0.00000 0.05067 0.05073 -1.16219 D23 1.11667 0.00138 0.00000 0.00774 0.00775 1.12441 D24 3.12254 0.00025 0.00000 0.01041 0.01029 3.13283 D25 -2.95172 0.00154 0.00000 0.02833 0.02846 -2.92327 D26 -0.00022 0.00000 0.00000 0.00004 0.00004 -0.00018 D27 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D28 2.95137 -0.00154 0.00000 -0.02821 -0.02834 2.92304 D29 -2.95076 -0.00061 0.00000 -0.01010 -0.01005 -2.96081 D30 0.61884 0.00354 0.00000 -0.01826 -0.01822 0.60062 D31 -1.13634 0.00079 0.00000 -0.00657 -0.00637 -1.14271 D32 -0.00073 -0.00214 0.00000 -0.03798 -0.03798 -0.03872 D33 -2.71432 0.00202 0.00000 -0.04614 -0.04615 -2.76047 D34 1.81369 -0.00074 0.00000 -0.03446 -0.03430 1.77939 D35 -0.58903 -0.00301 0.00000 0.01897 0.01889 -0.57014 D36 1.51485 -0.00251 0.00000 0.01685 0.01686 1.53171 D37 -2.76378 -0.00297 0.00000 0.01357 0.01361 -2.75017 D38 2.96167 0.00097 0.00000 0.01400 0.01388 2.97555 D39 -1.21764 0.00147 0.00000 0.01188 0.01185 -1.20579 D40 0.78692 0.00101 0.00000 0.00860 0.00859 0.79551 D41 1.18883 0.00059 0.00000 0.01614 0.01594 1.20477 D42 -2.99048 0.00109 0.00000 0.01402 0.01391 -2.97657 D43 -0.98592 0.00062 0.00000 0.01074 0.01066 -0.97526 D44 0.99919 -0.00063 0.00000 -0.00377 -0.00367 0.99553 D45 -2.95444 -0.00331 0.00000 -0.04669 -0.04664 -3.00107 D46 -1.00671 0.00050 0.00000 -0.00644 -0.00620 -1.01291 D47 3.12881 -0.00079 0.00000 -0.01005 -0.01003 3.11878 D48 -0.82482 -0.00347 0.00000 -0.05296 -0.05301 -0.87782 D49 1.12291 0.00034 0.00000 -0.01271 -0.01257 1.11034 D50 -1.11689 -0.00138 0.00000 -0.00774 -0.00775 -1.12463 D51 1.21267 -0.00407 0.00000 -0.05065 -0.05072 1.16195 D52 -3.12278 -0.00025 0.00000 -0.01040 -0.01028 -3.13307 D53 0.00049 0.00000 0.00000 -0.00004 -0.00004 0.00044 D54 -2.08770 -0.00132 0.00000 -0.00164 -0.00168 -2.08938 D55 2.18168 -0.00176 0.00000 -0.00419 -0.00426 2.17741 D56 -2.18068 0.00176 0.00000 0.00411 0.00418 -2.17650 D57 2.01431 0.00044 0.00000 0.00251 0.00254 2.01686 D58 0.00051 0.00000 0.00000 -0.00004 -0.00004 0.00047 D59 2.08873 0.00132 0.00000 0.00156 0.00160 2.09034 D60 0.00055 0.00000 0.00000 -0.00003 -0.00003 0.00051 D61 -2.01326 -0.00044 0.00000 -0.00259 -0.00262 -2.01588 D62 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D63 -1.80818 -0.00091 0.00000 0.02792 0.02759 -1.78060 D64 1.92032 0.00473 0.00000 0.01436 0.01431 1.93463 D65 1.80716 0.00092 0.00000 -0.02763 -0.02730 1.77986 D66 -0.00118 0.00000 0.00000 0.00029 0.00029 -0.00088 D67 -2.55586 0.00564 0.00000 -0.01326 -0.01298 -2.56884 D68 -1.91981 -0.00472 0.00000 -0.01443 -0.01438 -1.93419 D69 2.55503 -0.00563 0.00000 0.01350 0.01322 2.56825 D70 0.00035 0.00000 0.00000 -0.00006 -0.00006 0.00029 D71 -1.89202 -0.00058 0.00000 -0.01087 -0.01095 -1.90297 D72 2.77869 -0.00602 0.00000 -0.02793 -0.02802 2.75067 D73 0.09620 0.00019 0.00000 -0.01341 -0.01332 0.08289 D74 1.89187 0.00059 0.00000 0.01093 0.01101 1.90287 D75 -0.09676 -0.00019 0.00000 0.01351 0.01341 -0.08335 D76 -2.77795 0.00602 0.00000 0.02777 0.02786 -2.75009 D77 -0.15251 -0.00084 0.00000 0.02005 0.02006 -0.13246 D78 -2.17539 -0.00393 0.00000 -0.01704 -0.01731 -2.19270 D79 1.88912 0.00396 0.00000 0.05220 0.05242 1.94154 D80 0.15272 0.00084 0.00000 -0.02008 -0.02009 0.13263 D81 2.17558 0.00393 0.00000 0.01700 0.01728 2.19286 D82 -1.88885 -0.00396 0.00000 -0.05224 -0.05246 -1.94132 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190805 0.001800 NO RMS Displacement 0.039248 0.001200 NO Predicted change in Energy=-4.001343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449081 0.843862 0.033836 2 1 0 -1.600516 1.918784 -0.050712 3 6 0 -1.824843 0.187009 1.194853 4 1 0 -2.301479 0.731282 2.006167 5 6 0 -1.825395 -1.222272 1.195400 6 1 0 -2.302404 -1.765566 2.007140 7 6 0 -1.450322 -1.880233 0.034732 8 1 0 -1.602335 -2.955159 -0.048846 9 6 0 -0.383240 0.257268 -0.865718 10 6 0 -0.383708 -1.295173 -0.864947 11 1 0 -0.480515 0.650106 -1.888903 12 1 0 0.595338 0.616399 -0.508026 13 1 0 0.594464 -1.654545 -0.506401 14 1 0 -0.480743 -1.688948 -1.887791 15 6 0 -3.154365 0.175068 -1.255019 16 1 0 -2.801650 0.861393 -2.007642 17 6 0 -3.154390 -1.212238 -1.254312 18 1 0 -2.802267 -1.899105 -2.006757 19 8 0 -4.271085 0.632817 -0.555246 20 8 0 -4.271443 -1.669101 -0.554324 21 6 0 -4.923702 -0.517847 -0.011935 22 1 0 -5.975528 -0.517808 -0.328308 23 1 0 -4.820613 -0.517382 1.080038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088824 0.000000 3 C 1.385862 2.144947 0.000000 4 H 2.151591 2.476340 1.087034 0.000000 5 C 2.399948 3.386679 1.409281 2.168034 0.000000 6 H 3.381006 4.278065 2.168047 2.496849 1.087027 7 C 2.724095 3.802944 2.399924 3.380981 1.385909 8 H 3.803009 4.873943 3.386668 4.278051 2.144948 9 C 1.513045 2.215091 2.515772 3.485979 2.918399 10 C 2.553096 3.531730 2.918307 4.003456 2.515712 11 H 2.161617 2.498577 3.395767 4.300473 3.850640 12 H 2.127205 2.593668 2.990226 3.837436 3.484583 13 H 3.272609 4.218325 3.484055 4.515712 2.989767 14 H 3.323470 4.200533 3.850781 4.933102 3.395872 15 C 2.239738 2.627803 2.787408 3.416448 3.118217 16 H 2.448956 2.527919 3.415395 4.046945 3.943883 17 C 2.965628 3.696819 3.118332 3.890430 2.787009 18 H 3.676819 4.454951 3.944305 4.824239 3.415581 19 O 2.890547 3.006693 3.040673 3.232627 3.533768 20 O 3.824479 4.501155 3.534207 4.024762 3.040452 21 C 3.732203 4.120952 3.399425 3.536823 3.399027 22 H 4.740677 5.015454 4.477162 4.528646 4.476781 23 H 3.783484 4.193152 3.079608 2.960222 3.079206 6 7 8 9 10 6 H 0.000000 7 C 2.151647 0.000000 8 H 2.476349 1.088834 0.000000 9 C 4.003543 2.553112 3.531736 0.000000 10 C 3.485908 1.513071 2.215091 1.552441 0.000000 11 H 4.932941 3.323178 4.200265 1.100315 2.200447 12 H 4.516274 3.272992 4.218606 1.102059 2.177161 13 H 3.836934 2.127184 2.593623 2.177164 1.102055 14 H 4.300559 2.161659 2.498595 2.200431 1.100310 15 C 3.890190 2.965042 3.696209 2.799544 3.160744 16 H 4.823758 3.676124 4.454358 2.741836 3.435545 17 C 3.416009 2.238682 2.626746 3.160652 2.799136 18 H 4.047105 2.448629 2.527548 3.435638 2.741877 19 O 4.024148 3.823636 4.500248 3.918260 4.350259 20 O 3.232262 2.889686 3.005593 4.350400 3.918009 21 C 3.536194 3.731305 4.119869 4.684607 4.684379 22 H 4.528030 4.739777 5.014339 5.671264 5.671043 23 H 2.959537 3.782709 4.192188 4.906763 4.906531 11 12 13 14 15 11 H 0.000000 12 H 1.750833 0.000000 13 H 2.894531 2.270944 0.000000 14 H 2.339054 2.894188 1.750854 0.000000 15 C 2.788717 3.848771 4.238116 3.320122 0.000000 16 H 2.333754 3.721343 4.485227 3.450393 1.077911 17 C 3.319734 4.238079 3.848235 2.788716 1.387305 18 H 3.450058 4.485273 3.721379 2.334051 2.234116 19 O 4.018377 4.866679 5.376614 4.640362 1.395091 20 O 4.640146 5.376914 4.866165 4.018450 2.267111 21 C 4.962764 5.656184 5.655682 4.962882 2.270670 22 H 5.830493 6.670458 6.669984 5.830628 3.049235 23 H 5.386472 5.756729 5.756126 5.386562 2.950993 16 17 18 19 20 16 H 0.000000 17 C 2.234251 0.000000 18 H 2.760499 1.077938 0.000000 19 O 2.078687 2.267140 3.267252 0.000000 20 O 3.267388 1.395175 2.078687 2.301918 0.000000 21 C 3.223081 2.270714 3.222991 1.430078 1.430039 22 H 3.846539 3.049350 3.846396 2.068953 2.068928 23 H 3.938400 2.950985 3.938423 2.073425 2.073447 21 22 23 21 C 0.000000 22 H 1.098376 0.000000 23 H 1.096828 1.821336 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 -1.042816 -1.362144 0.294099 2 1 0 -0.888972 -2.437068 0.214046 3 6 0 -0.700571 -0.705155 1.465358 4 1 0 -0.247404 -1.249323 2.290079 5 6 0 -0.700093 0.704126 1.465773 6 1 0 -0.246609 1.247526 2.290817 7 6 0 -1.041712 1.361951 0.294745 8 1 0 -0.887406 2.436875 0.215453 9 6 0 -2.082413 -0.775690 -0.635749 10 6 0 -2.082031 0.776751 -0.635128 11 1 0 -1.955783 -1.168629 -1.655678 12 1 0 -3.070843 -1.134826 -0.306265 13 1 0 -3.070109 1.136118 -0.304852 14 1 0 -1.955684 1.170425 -1.654804 15 6 0 0.698744 -0.693408 -0.945332 16 1 0 0.367812 -1.379827 -1.707700 17 6 0 0.698692 0.693897 -0.944770 18 1 0 0.368291 1.380672 -1.707087 19 8 0 1.794930 -1.151036 -0.213736 20 8 0 1.795168 1.150882 -0.213045 21 6 0 2.431631 -0.000287 0.347968 22 1 0 3.492108 -0.000313 0.061927 23 1 0 2.297232 -0.000644 1.436531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376607 1.0404385 0.9659664 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 653.9159543945 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000054 0.013843 -0.000019 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) = -500.489121937 A.U. after 13 cycles NFock= 13 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 -0.004625262 -0.000730799 -0.006816611 2 1 0.000909147 0.000176097 0.001931402 3 6 0.002918077 -0.004718628 0.004937776 4 1 -0.000905830 0.000057374 -0.000292482 5 6 0.002928709 0.004716012 0.004933752 6 1 -0.000908903 -0.000056991 -0.000291762 7 6 -0.004614295 0.000721979 -0.006807676 8 1 0.000908036 -0.000169656 0.001928948 9 6 0.004726932 0.002879501 0.000218094 10 6 0.004727571 -0.002882681 0.000225656 11 1 -0.000433399 0.000034455 0.001383632 12 1 -0.001481491 -0.000605864 -0.001114505 13 1 -0.001481789 0.000605684 -0.001115782 14 1 -0.000435553 -0.000033512 0.001382765 15 6 -0.000427901 0.006651268 0.006965230 16 1 -0.000164192 -0.002437801 -0.004645965 17 6 -0.000440826 -0.006641773 0.006959253 18 1 -0.000155856 0.002437477 -0.004636563 19 8 -0.001790232 -0.004434787 -0.000187219 20 8 -0.001790808 0.004435537 -0.000190687 21 6 0.005971256 -0.000004481 -0.006587670 22 1 -0.000466943 0.000001295 0.002492193 23 1 -0.002966447 0.000000294 -0.000671778 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965230 RMS 0.003213022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897037 RMS 0.001175692 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 0.00022 0.00190 0.00249 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 --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35269 0.35276 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D76 1 -0.55924 -0.55883 0.17959 -0.17958 0.14576 D72 R18 D30 D4 D33 1 -0.14569 0.12718 0.11963 -0.11958 0.11608 RFO step: Lambda0=5.929553466D-04 Lambda=-2.37141538D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506523 RMS(Int)= 0.00048847 Iteration 2 RMS(Cart)= 0.00053775 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R2 2.61890 0.00390 0.00000 -0.00445 -0.00450 2.61440 R3 2.85924 0.00122 0.00000 0.00300 0.00300 2.86224 R4 4.23249 0.00084 0.00000 0.10987 0.10990 4.34239 R5 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.66316 -0.00350 0.00000 0.00357 0.00347 2.66662 R7 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R8 2.61899 0.00389 0.00000 -0.00456 -0.00461 2.61438 R9 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85929 0.00122 0.00000 0.00295 0.00294 2.86223 R11 4.23050 0.00085 0.00000 0.11159 0.11162 4.34212 R12 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R13 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R14 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R15 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R16 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.03696 0.00164 0.00000 0.00463 0.00463 2.04158 R18 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R19 2.63634 -0.00147 0.00000 -0.01131 -0.01132 2.62502 R20 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R21 2.63650 -0.00146 0.00000 -0.01148 -0.01150 2.62500 R22 2.70246 -0.00360 0.00000 -0.01194 -0.01190 2.69056 R23 2.70238 -0.00360 0.00000 -0.01186 -0.01182 2.69057 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.08893 -0.00032 0.00000 -0.00975 -0.00985 2.07908 A2 2.02033 -0.00020 0.00000 0.00403 0.00406 2.02440 A3 1.71551 0.00007 0.00000 0.01331 0.01340 1.72891 A4 2.10055 -0.00011 0.00000 0.00307 0.00313 2.10368 A5 1.70532 0.00112 0.00000 0.00256 0.00259 1.70791 A6 1.64933 0.00032 0.00000 -0.00901 -0.00909 1.64024 A7 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A8 2.06508 -0.00011 0.00000 0.00315 0.00309 2.06816 A9 2.09466 0.00005 0.00000 -0.00330 -0.00349 2.09117 A10 2.09470 0.00005 0.00000 -0.00334 -0.00352 2.09117 A11 2.06499 -0.00011 0.00000 0.00323 0.00317 2.06815 A12 2.10234 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A13 2.08885 -0.00032 0.00000 -0.00966 -0.00976 2.07909 A14 2.10038 -0.00010 0.00000 0.00319 0.00325 2.10363 A15 1.70577 0.00112 0.00000 0.00220 0.00223 1.70800 A16 2.02029 -0.00020 0.00000 0.00409 0.00413 2.02442 A17 1.71541 0.00007 0.00000 0.01326 0.01334 1.72875 A18 1.64971 0.00032 0.00000 -0.00929 -0.00937 1.64035 A19 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96855 A20 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92489 A21 1.88200 0.00060 0.00000 0.00302 0.00304 1.88504 A22 1.93634 0.00055 0.00000 0.00174 0.00174 1.93808 A23 1.90284 0.00004 0.00000 0.00066 0.00069 1.90354 A24 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A25 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A26 1.88194 0.00060 0.00000 0.00303 0.00305 1.88500 A27 1.93071 -0.00058 0.00000 -0.00582 -0.00579 1.92493 A28 1.90285 0.00005 0.00000 0.00064 0.00068 1.90353 A29 1.93632 0.00054 0.00000 0.00175 0.00175 1.93807 A30 1.83798 -0.00014 0.00000 0.00027 0.00026 1.83824 A31 1.53331 0.00095 0.00000 0.01056 0.01021 1.54352 A32 1.87373 -0.00034 0.00000 -0.00504 -0.00497 1.86877 A33 1.79552 0.00236 0.00000 0.01210 0.01210 1.80761 A34 2.26150 -0.00151 0.00000 -0.03809 -0.03805 2.22345 A35 1.98585 0.00117 0.00000 0.02798 0.02791 2.01376 A36 1.90482 -0.00104 0.00000 0.00221 0.00208 1.90689 A37 1.87409 -0.00033 0.00000 -0.00539 -0.00533 1.86877 A38 1.53394 0.00095 0.00000 0.00997 0.00960 1.54354 A39 1.79553 0.00236 0.00000 0.01198 0.01198 1.80751 A40 2.26119 -0.00151 0.00000 -0.03776 -0.03773 2.22347 A41 1.90470 -0.00104 0.00000 0.00235 0.00222 1.90691 A42 1.98571 0.00117 0.00000 0.02811 0.02806 2.01376 A43 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A44 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A46 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A47 1.91240 0.00062 0.00000 0.00447 0.00451 1.91692 A48 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A49 1.91248 0.00062 0.00000 0.00439 0.00443 1.91691 A50 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 D1 0.03826 0.00112 0.00000 0.04857 0.04852 0.08678 D2 2.96048 0.00040 0.00000 0.01811 0.01804 2.97853 D3 2.76083 -0.00062 0.00000 0.04230 0.04231 2.80314 D4 -0.60013 -0.00134 0.00000 0.01185 0.01184 -0.58829 D5 -1.77972 0.00043 0.00000 0.03396 0.03390 -1.74582 D6 1.14251 -0.00029 0.00000 0.00350 0.00342 1.14592 D7 -2.97554 -0.00053 0.00000 -0.02131 -0.02130 -2.99684 D8 -0.79551 -0.00059 0.00000 -0.02332 -0.02333 -0.81884 D9 1.20576 -0.00072 0.00000 -0.02433 -0.02434 1.18142 D10 0.56935 0.00117 0.00000 -0.01210 -0.01208 0.55727 D11 2.74939 0.00111 0.00000 -0.01411 -0.01411 2.73527 D12 -1.53253 0.00098 0.00000 -0.01513 -0.01512 -1.54765 D13 -1.20483 -0.00033 0.00000 -0.01020 -0.01015 -1.21498 D14 0.97521 -0.00039 0.00000 -0.01221 -0.01218 0.96302 D15 2.97647 -0.00052 0.00000 -0.01322 -0.01319 2.96328 D16 0.87758 0.00164 0.00000 0.04682 0.04683 0.92441 D17 -3.11901 0.00031 0.00000 0.00894 0.00892 -3.11009 D18 -1.11059 0.00007 0.00000 0.01488 0.01472 -1.09587 D19 3.00083 0.00161 0.00000 0.04065 0.04064 3.04147 D20 -0.99576 0.00028 0.00000 0.00276 0.00272 -0.99304 D21 1.01266 0.00004 0.00000 0.00870 0.00853 1.02118 D22 -1.16219 0.00176 0.00000 0.04237 0.04242 -1.11977 D23 1.12441 0.00043 0.00000 0.00449 0.00450 1.12891 D24 3.13283 0.00019 0.00000 0.01043 0.01030 -3.14005 D25 -2.92327 0.00073 0.00000 0.03074 0.03080 -2.89247 D26 -0.00018 0.00000 0.00000 0.00023 0.00023 0.00005 D27 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D28 2.92304 -0.00073 0.00000 -0.03041 -0.03047 2.89257 D29 -2.96081 -0.00040 0.00000 -0.01776 -0.01769 -2.97851 D30 0.60062 0.00134 0.00000 -0.01228 -0.01227 0.58835 D31 -1.14271 0.00029 0.00000 -0.00342 -0.00333 -1.14604 D32 -0.03872 -0.00112 0.00000 -0.04809 -0.04804 -0.08676 D33 -2.76047 0.00062 0.00000 -0.04261 -0.04262 -2.80309 D34 1.77939 -0.00043 0.00000 -0.03375 -0.03369 1.74570 D35 -0.57014 -0.00117 0.00000 0.01252 0.01250 -0.55764 D36 1.53171 -0.00098 0.00000 0.01554 0.01554 1.54725 D37 -2.75017 -0.00111 0.00000 0.01450 0.01451 -2.73567 D38 2.97555 0.00053 0.00000 0.02097 0.02096 2.99651 D39 -1.20579 0.00072 0.00000 0.02399 0.02400 -1.18179 D40 0.79551 0.00059 0.00000 0.02295 0.02297 0.81848 D41 1.20477 0.00032 0.00000 0.01005 0.01000 1.21477 D42 -2.97657 0.00052 0.00000 0.01307 0.01304 -2.96353 D43 -0.97526 0.00039 0.00000 0.01204 0.01201 -0.96326 D44 0.99553 -0.00027 0.00000 -0.00270 -0.00266 0.99286 D45 -3.00107 -0.00161 0.00000 -0.04055 -0.04054 -3.04162 D46 -1.01291 -0.00004 0.00000 -0.00860 -0.00843 -1.02133 D47 3.11878 -0.00030 0.00000 -0.00889 -0.00887 3.10991 D48 -0.87782 -0.00164 0.00000 -0.04673 -0.04674 -0.92457 D49 1.11034 -0.00007 0.00000 -0.01479 -0.01463 1.09571 D50 -1.12463 -0.00043 0.00000 -0.00443 -0.00444 -1.12908 D51 1.16195 -0.00176 0.00000 -0.04228 -0.04232 1.11963 D52 -3.13307 -0.00019 0.00000 -0.01033 -0.01020 3.13991 D53 0.00044 0.00000 0.00000 -0.00020 -0.00020 0.00024 D54 -2.08938 -0.00051 0.00000 -0.00463 -0.00464 -2.09402 D55 2.17741 -0.00068 0.00000 -0.00632 -0.00634 2.17107 D56 -2.17650 0.00067 0.00000 0.00594 0.00596 -2.17054 D57 2.01686 0.00017 0.00000 0.00151 0.00153 2.01839 D58 0.00047 0.00000 0.00000 -0.00018 -0.00018 0.00029 D59 2.09034 0.00050 0.00000 0.00421 0.00422 2.09455 D60 0.00051 0.00000 0.00000 -0.00022 -0.00022 0.00029 D61 -2.01588 -0.00017 0.00000 -0.00191 -0.00192 -2.01780 D62 0.00015 0.00000 0.00000 -0.00004 -0.00004 0.00011 D63 -1.78060 -0.00026 0.00000 0.00976 0.00970 -1.77090 D64 1.93463 0.00208 0.00000 0.01227 0.01223 1.94686 D65 1.77986 0.00026 0.00000 -0.00882 -0.00878 1.77109 D66 -0.00088 0.00000 0.00000 0.00098 0.00097 0.00008 D67 -2.56884 0.00234 0.00000 0.00349 0.00349 -2.56535 D68 -1.93419 -0.00208 0.00000 -0.01260 -0.01256 -1.94675 D69 2.56825 -0.00234 0.00000 -0.00280 -0.00282 2.56543 D70 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D71 -1.90297 -0.00032 0.00000 -0.03268 -0.03265 -1.93562 D72 2.75067 -0.00276 0.00000 -0.05716 -0.05744 2.69323 D73 0.08289 0.00001 0.00000 -0.03169 -0.03158 0.05131 D74 1.90287 0.00032 0.00000 0.03273 0.03270 1.93558 D75 -0.08335 -0.00001 0.00000 0.03215 0.03204 -0.05130 D76 -2.75009 0.00275 0.00000 0.05655 0.05679 -2.69330 D77 -0.13246 -0.00015 0.00000 0.05036 0.05036 -0.08210 D78 -2.19270 -0.00124 0.00000 0.02867 0.02863 -2.16407 D79 1.94154 0.00148 0.00000 0.06276 0.06274 2.00428 D80 0.13263 0.00015 0.00000 -0.05054 -0.05053 0.08210 D81 2.19286 0.00124 0.00000 -0.02883 -0.02880 2.16407 D82 -1.94132 -0.00148 0.00000 -0.06298 -0.06297 -2.00428 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217500 0.001800 NO RMS Displacement 0.035040 0.001200 NO Predicted change in Energy=-9.743764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415928 0.847325 0.057089 2 1 0 -1.557816 1.924995 -0.006127 3 6 0 -1.775697 0.187838 1.218841 4 1 0 -2.268127 0.729015 2.023331 5 6 0 -1.776126 -1.223277 1.219427 6 1 0 -2.268925 -1.763482 2.024344 7 6 0 -1.416701 -1.883927 0.058243 8 1 0 -1.559249 -2.961559 -0.004116 9 6 0 -0.371381 0.259938 -0.869197 10 6 0 -0.371699 -1.297911 -0.868391 11 1 0 -0.499690 0.653817 -1.886365 12 1 0 0.613877 0.618787 -0.541030 13 1 0 0.613320 -1.656814 -0.539560 14 1 0 -0.499877 -1.692780 -1.885189 15 6 0 -3.183283 0.172549 -1.247308 16 1 0 -2.820865 0.828281 -2.025669 17 6 0 -3.183545 -1.209514 -1.246782 18 1 0 -2.821318 -1.865991 -2.024601 19 8 0 -4.295105 0.631158 -0.552235 20 8 0 -4.295525 -1.667196 -0.551369 21 6 0 -4.968501 -0.517703 -0.048441 22 1 0 -6.011955 -0.517641 -0.395893 23 1 0 -4.935709 -0.517296 1.048277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 C 1.383483 2.136758 0.000000 4 H 2.146240 2.460408 1.087457 0.000000 5 C 2.401700 3.385448 1.411115 2.167895 0.000000 6 H 3.378462 4.270053 2.167893 2.492497 1.087457 7 C 2.731252 3.812079 2.401682 3.378455 1.383471 8 H 3.812070 4.886555 3.385436 4.270056 2.136754 9 C 1.514631 2.219219 2.517380 3.490615 2.921572 10 C 2.559094 3.540833 2.921506 4.008356 2.517333 11 H 2.157302 2.504161 3.389342 4.291706 3.846910 12 H 2.128399 2.590087 2.998821 3.859279 3.493497 13 H 3.277888 4.222291 3.493154 4.534680 2.998574 14 H 3.326218 4.211698 3.847005 4.926289 3.389378 15 C 2.297894 2.693277 2.839616 3.441546 3.164364 16 H 2.512388 2.622332 3.468341 4.087759 3.978821 17 C 3.009175 3.742642 3.164478 3.910181 2.839578 18 H 3.697383 4.476858 3.978876 4.840023 3.468318 19 O 2.950875 3.076524 3.111375 3.278987 3.594853 20 O 3.871061 4.549305 3.595042 4.059710 3.111295 21 C 3.807258 4.195395 3.506820 3.624716 3.506649 22 H 4.815785 5.094874 4.588130 4.628503 4.587965 23 H 3.903012 4.299618 3.242218 3.101615 3.242016 6 7 8 9 10 6 H 0.000000 7 C 2.146240 0.000000 8 H 2.460422 1.088806 0.000000 9 C 4.008426 2.559100 3.540824 0.000000 10 C 3.490578 1.514627 2.219227 1.557849 0.000000 11 H 4.926172 3.326042 4.211469 1.098287 2.204971 12 H 4.535074 3.278102 4.222515 1.098726 2.179967 13 H 3.859057 2.128365 2.590197 2.179962 1.098728 14 H 4.291734 2.157321 2.504098 2.204962 1.098285 15 C 3.909983 3.009048 3.742411 2.838555 3.195440 16 H 4.839884 3.697355 4.476744 2.767745 3.443603 17 C 3.441464 2.297751 2.692994 3.195328 2.838568 18 H 4.087738 2.512272 2.622107 3.443359 2.767702 19 O 4.059367 3.870858 4.548951 3.953969 4.383420 20 O 3.278822 2.950631 3.076047 4.383351 3.953895 21 C 3.624378 3.806998 4.194924 4.734118 4.734092 22 H 4.628167 4.815530 5.094390 5.713555 5.713541 23 H 3.101197 3.902725 4.299120 5.011375 5.011303 11 12 13 14 15 11 H 0.000000 12 H 1.746764 0.000000 13 H 2.896842 2.275602 0.000000 14 H 2.346597 2.896645 1.746773 0.000000 15 C 2.800301 3.887979 4.273368 3.329717 0.000000 16 H 2.331887 3.747731 4.491976 3.429645 1.080360 17 C 3.329286 4.273310 3.887985 2.800568 1.382063 18 H 3.429067 4.491734 3.747779 2.332066 2.211527 19 O 4.023132 4.909010 5.415497 4.645558 1.389099 20 O 4.645178 5.415538 4.908870 4.023267 2.259663 21 C 4.971991 5.718146 5.717998 4.972228 2.258480 22 H 5.829141 6.724149 6.724033 5.829404 3.033587 23 H 5.446273 5.883407 5.883150 5.446429 2.969274 16 17 18 19 20 16 H 0.000000 17 C 2.211518 0.000000 18 H 2.694273 1.080358 0.000000 19 O 2.093621 2.259653 3.252024 0.000000 20 O 3.252013 1.389090 2.093614 2.298354 0.000000 21 C 3.214567 2.258471 3.214573 1.423781 1.423786 22 H 3.827627 3.033579 3.827649 2.071655 2.071661 23 H 3.966394 2.969266 3.966384 2.071463 2.071466 21 22 23 21 C 0.000000 22 H 1.099781 0.000000 23 H 1.097208 1.801092 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 -1.079898 -1.365649 0.295437 2 1 0 -0.935179 -2.443317 0.238945 3 6 0 -0.771999 -0.705695 1.471737 4 1 0 -0.315567 -1.246505 2.297423 5 6 0 -0.771822 0.705420 1.471840 6 1 0 -0.315213 1.245992 2.297584 7 6 0 -1.079613 1.365603 0.295652 8 1 0 -0.934617 2.443238 0.239280 9 6 0 -2.082523 -0.778768 -0.676376 10 6 0 -2.082491 0.779081 -0.676111 11 1 0 -1.909264 -1.172979 -1.686730 12 1 0 -3.081281 -1.137676 -0.392005 13 1 0 -3.081154 1.137926 -0.391321 14 1 0 -1.909504 1.173618 -1.686381 15 6 0 0.743342 -0.691018 -0.929709 16 1 0 0.415830 -1.347084 -1.723113 17 6 0 0.743360 0.691046 -0.929664 18 1 0 0.415805 1.347188 -1.722985 19 8 0 1.823388 -1.149189 -0.185952 20 8 0 1.823403 1.149165 -0.185886 21 6 0 2.473646 -0.000035 0.346740 22 1 0 3.531454 -0.000035 0.045806 23 1 0 2.392352 -0.000066 1.440932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282093 1.0116570 0.9431939 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 650.1570306739 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000130 0.008541 -0.000053 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) = -500.490149327 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000536955 -0.000006381 -0.000931205 2 1 0.000219367 0.000046013 0.000260708 3 6 0.000393800 -0.000457425 0.000589026 4 1 0.000031063 -0.000000502 0.000052965 5 6 0.000390967 0.000462605 0.000599422 6 1 0.000031915 0.000000619 0.000052832 7 6 -0.000537856 -0.000001668 -0.000940786 8 1 0.000223282 -0.000047050 0.000263311 9 6 0.000498856 0.000109348 0.000202732 10 6 0.000505337 -0.000108594 0.000203441 11 1 -0.000090158 -0.000020083 0.000022647 12 1 0.000050188 0.000022236 -0.000074443 13 1 0.000049861 -0.000022227 -0.000076363 14 1 -0.000091556 0.000019566 0.000022793 15 6 0.000662473 0.001228228 0.000484902 16 1 -0.000239268 -0.000255007 -0.000523147 17 6 0.000673817 -0.001224606 0.000494816 18 1 -0.000240755 0.000255741 -0.000526808 19 8 -0.000618203 -0.000155951 0.000094744 20 8 -0.000629256 0.000157368 0.000094956 21 6 -0.000491876 -0.000001684 0.000082328 22 1 -0.000063478 -0.000000441 -0.000240680 23 1 -0.000191564 -0.000000104 -0.000208191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228228 RMS 0.000400625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851422 RMS 0.000235508 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 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 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 --- 0.05192 0.05464 0.07199 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35276 Eigenvalues --- 0.35974 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41538 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56211 -0.56208 0.17468 -0.17453 -0.15438 D76 R18 D4 D30 D10 1 0.15427 0.12448 -0.11764 0.11759 0.11193 RFO step: Lambda0=7.360206864D-06 Lambda=-1.89372450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396691 RMS(Int)= 0.00047528 Iteration 2 RMS(Cart)= 0.00056967 RMS(Int)= 0.00011898 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R2 2.61440 0.00050 0.00000 -0.00042 -0.00044 2.61396 R3 2.86224 0.00018 0.00000 0.00061 0.00063 2.86287 R4 4.34239 0.00050 0.00000 0.02206 0.02205 4.36444 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R7 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R8 2.61438 0.00051 0.00000 -0.00031 -0.00033 2.61405 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00067 0.00069 2.86292 R11 4.34212 0.00051 0.00000 0.02064 0.02063 4.36275 R12 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R15 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R16 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R17 2.04158 0.00014 0.00000 0.00086 0.00086 2.04245 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62502 0.00071 0.00000 0.00065 0.00066 2.62567 R20 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R21 2.62500 0.00072 0.00000 0.00085 0.00086 2.62586 R22 2.69056 0.00008 0.00000 0.00004 0.00002 2.69057 R23 2.69057 0.00007 0.00000 -0.00007 -0.00009 2.69047 R24 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07731 A2 2.02440 0.00000 0.00000 -0.00021 -0.00018 2.02422 A3 1.72891 -0.00001 0.00000 0.00567 0.00568 1.73460 A4 2.10368 -0.00013 0.00000 0.00030 0.00030 2.10398 A5 1.70791 0.00034 0.00000 -0.00042 -0.00039 1.70752 A6 1.64024 -0.00002 0.00000 -0.00113 -0.00117 1.63906 A7 2.09642 0.00003 0.00000 0.00033 0.00032 2.09675 A8 2.06816 0.00000 0.00000 0.00070 0.00072 2.06888 A9 2.09117 -0.00003 0.00000 -0.00048 -0.00049 2.09069 A10 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A11 2.06815 -0.00001 0.00000 0.00061 0.00063 2.06878 A12 2.09644 0.00003 0.00000 0.00036 0.00035 2.09679 A13 2.07909 -0.00001 0.00000 -0.00179 -0.00183 2.07726 A14 2.10363 -0.00013 0.00000 0.00016 0.00015 2.10379 A15 1.70800 0.00034 0.00000 -0.00012 -0.00009 1.70791 A16 2.02442 0.00000 0.00000 -0.00027 -0.00024 2.02418 A17 1.72875 -0.00001 0.00000 0.00576 0.00577 1.73452 A18 1.64035 -0.00002 0.00000 -0.00089 -0.00093 1.63942 A19 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A20 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A21 1.88504 0.00006 0.00000 0.00083 0.00083 1.88587 A22 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93704 A23 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90479 A24 1.83822 0.00000 0.00000 -0.00005 -0.00005 1.83817 A25 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A26 1.88500 0.00007 0.00000 0.00082 0.00082 1.88582 A27 1.92493 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A28 1.90353 -0.00002 0.00000 0.00130 0.00129 1.90482 A29 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A30 1.83824 0.00000 0.00000 -0.00001 -0.00002 1.83822 A31 1.54352 -0.00001 0.00000 0.00338 0.00334 1.54687 A32 1.86877 -0.00012 0.00000 -0.00136 -0.00135 1.86741 A33 1.80761 0.00078 0.00000 0.00146 0.00158 1.80920 A34 2.22345 -0.00006 0.00000 -0.00585 -0.00579 2.21766 A35 2.01376 0.00004 0.00000 0.00366 0.00377 2.01753 A36 1.90689 -0.00029 0.00000 0.00036 0.00015 1.90705 A37 1.86877 -0.00012 0.00000 -0.00095 -0.00094 1.86783 A38 1.54354 -0.00001 0.00000 0.00390 0.00387 1.54741 A39 1.80751 0.00078 0.00000 0.00156 0.00168 1.80919 A40 2.22347 -0.00006 0.00000 -0.00616 -0.00610 2.21737 A41 1.90691 -0.00029 0.00000 0.00022 0.00001 1.90693 A42 2.01376 0.00005 0.00000 0.00351 0.00362 2.01738 A43 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 A44 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91692 0.00009 0.00000 -0.00185 -0.00169 1.91523 A48 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A49 1.91691 0.00009 0.00000 -0.00175 -0.00159 1.91533 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 0.08678 0.00014 0.00000 0.00480 0.00480 0.09157 D2 2.97853 0.00011 0.00000 0.00723 0.00721 2.98574 D3 2.80314 -0.00020 0.00000 0.00039 0.00040 2.80354 D4 -0.58829 -0.00023 0.00000 0.00282 0.00282 -0.58548 D5 -1.74582 -0.00005 0.00000 -0.00113 -0.00116 -1.74698 D6 1.14592 -0.00008 0.00000 0.00130 0.00126 1.14718 D7 -2.99684 -0.00011 0.00000 -0.00751 -0.00751 -3.00436 D8 -0.81884 -0.00014 0.00000 -0.00961 -0.00961 -0.82845 D9 1.18142 -0.00013 0.00000 -0.00992 -0.00993 1.17149 D10 0.55727 0.00022 0.00000 -0.00287 -0.00287 0.55440 D11 2.73527 0.00020 0.00000 -0.00497 -0.00497 2.73031 D12 -1.54765 0.00020 0.00000 -0.00528 -0.00528 -1.55293 D13 -1.21498 -0.00014 0.00000 -0.00173 -0.00175 -1.21673 D14 0.96302 -0.00016 0.00000 -0.00384 -0.00384 0.95918 D15 2.96328 -0.00016 0.00000 -0.00415 -0.00416 2.95913 D16 0.92441 0.00012 0.00000 0.00579 0.00579 0.93020 D17 -3.11009 0.00003 0.00000 0.00051 0.00057 -3.10952 D18 -1.09587 0.00001 0.00000 0.00103 0.00090 -1.09497 D19 3.04147 0.00020 0.00000 0.00533 0.00532 3.04678 D20 -0.99304 0.00011 0.00000 0.00005 0.00009 -0.99294 D21 1.02118 0.00009 0.00000 0.00057 0.00043 1.02161 D22 -1.11977 0.00012 0.00000 0.00534 0.00531 -1.11446 D23 1.12891 0.00003 0.00000 0.00006 0.00009 1.12900 D24 -3.14005 0.00001 0.00000 0.00058 0.00042 -3.13963 D25 -2.89247 0.00002 0.00000 -0.00257 -0.00256 -2.89503 D26 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D27 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D28 2.89257 -0.00002 0.00000 0.00238 0.00236 2.89493 D29 -2.97851 -0.00011 0.00000 -0.00753 -0.00751 -2.98601 D30 0.58835 0.00023 0.00000 -0.00241 -0.00240 0.58595 D31 -1.14604 0.00008 0.00000 -0.00132 -0.00128 -1.14732 D32 -0.08676 -0.00014 0.00000 -0.00523 -0.00522 -0.09198 D33 -2.80309 0.00020 0.00000 -0.00011 -0.00012 -2.80321 D34 1.74570 0.00005 0.00000 0.00098 0.00100 1.74670 D35 -0.55764 -0.00022 0.00000 0.00224 0.00225 -0.55540 D36 1.54725 -0.00020 0.00000 0.00468 0.00468 1.55193 D37 -2.73567 -0.00020 0.00000 0.00439 0.00439 -2.73127 D38 2.99651 0.00012 0.00000 0.00757 0.00758 3.00408 D39 -1.18179 0.00014 0.00000 0.01001 0.01001 -1.17178 D40 0.81848 0.00014 0.00000 0.00972 0.00972 0.82821 D41 1.21477 0.00014 0.00000 0.00158 0.00160 1.21636 D42 -2.96353 0.00016 0.00000 0.00403 0.00403 -2.95950 D43 -0.96326 0.00016 0.00000 0.00374 0.00374 -0.95951 D44 0.99286 -0.00011 0.00000 -0.00031 -0.00035 0.99251 D45 -3.04162 -0.00020 0.00000 -0.00564 -0.00562 -3.04723 D46 -1.02133 -0.00009 0.00000 -0.00088 -0.00074 -1.02207 D47 3.10991 -0.00003 0.00000 -0.00073 -0.00078 3.10913 D48 -0.92457 -0.00012 0.00000 -0.00605 -0.00605 -0.93062 D49 1.09571 -0.00001 0.00000 -0.00130 -0.00117 1.09454 D50 -1.12908 -0.00003 0.00000 -0.00028 -0.00030 -1.12938 D51 1.11963 -0.00012 0.00000 -0.00560 -0.00557 1.11406 D52 3.13991 -0.00001 0.00000 -0.00085 -0.00069 3.13922 D53 0.00024 0.00000 0.00000 0.00035 0.00035 0.00059 D54 -2.09402 -0.00007 0.00000 -0.00184 -0.00183 -2.09585 D55 2.17107 -0.00007 0.00000 -0.00198 -0.00198 2.16910 D56 -2.17054 0.00007 0.00000 0.00262 0.00262 -2.16793 D57 2.01839 0.00000 0.00000 0.00043 0.00043 2.01882 D58 0.00029 0.00000 0.00000 0.00029 0.00029 0.00058 D59 2.09455 0.00007 0.00000 0.00254 0.00253 2.09708 D60 0.00029 0.00000 0.00000 0.00035 0.00035 0.00064 D61 -2.01780 0.00000 0.00000 0.00021 0.00021 -2.01760 D62 0.00011 0.00000 0.00000 0.00014 0.00014 0.00025 D63 -1.77090 0.00013 0.00000 -0.00141 -0.00140 -1.77230 D64 1.94686 0.00071 0.00000 0.00159 0.00163 1.94849 D65 1.77109 -0.00014 0.00000 0.00080 0.00079 1.77188 D66 0.00008 0.00000 0.00000 -0.00076 -0.00076 -0.00068 D67 -2.56535 0.00058 0.00000 0.00224 0.00228 -2.56307 D68 -1.94675 -0.00071 0.00000 -0.00105 -0.00109 -1.94784 D69 2.56543 -0.00058 0.00000 -0.00260 -0.00264 2.56279 D70 0.00000 0.00000 0.00000 0.00040 0.00040 0.00040 D71 -1.93562 -0.00019 0.00000 -0.04161 -0.04159 -1.97721 D72 2.69323 -0.00058 0.00000 -0.04723 -0.04728 2.64595 D73 0.05131 -0.00006 0.00000 -0.04229 -0.04229 0.00901 D74 1.93558 0.00018 0.00000 0.04144 0.04142 1.97700 D75 -0.05130 0.00006 0.00000 0.04166 0.04166 -0.00964 D76 -2.69330 0.00058 0.00000 0.04766 0.04772 -2.64559 D77 -0.08210 0.00009 0.00000 0.06730 0.06729 -0.01481 D78 -2.16407 0.00022 0.00000 0.06474 0.06483 -2.09924 D79 2.00428 0.00016 0.00000 0.06505 0.06495 2.06923 D80 0.08210 -0.00009 0.00000 -0.06707 -0.06706 0.01504 D81 2.16407 -0.00022 0.00000 -0.06451 -0.06460 2.09947 D82 -2.00428 -0.00016 0.00000 -0.06475 -0.06465 -2.06894 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178980 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.476494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402049 0.848320 0.063165 2 1 0 -1.538897 1.927055 0.006053 3 6 0 -1.752531 0.188107 1.227061 4 1 0 -2.236642 0.728876 2.036865 5 6 0 -1.753112 -1.223383 1.227646 6 1 0 -2.237675 -1.763103 2.037875 7 6 0 -1.403274 -1.884751 0.064154 8 1 0 -1.540765 -2.963457 0.007993 9 6 0 -0.367249 0.260110 -0.874023 10 6 0 -0.367619 -1.298116 -0.873122 11 1 0 -0.508561 0.652872 -1.889932 12 1 0 0.621735 0.620268 -0.558500 13 1 0 0.620975 -1.658402 -0.556550 14 1 0 -0.508530 -1.691958 -1.888665 15 6 0 -3.190409 0.172682 -1.232738 16 1 0 -2.833741 0.823731 -2.018286 17 6 0 -3.190398 -1.209630 -1.232131 18 1 0 -2.834167 -1.861125 -2.017533 19 8 0 -4.297272 0.631430 -0.529202 20 8 0 -4.297659 -1.667651 -0.528552 21 6 0 -4.999547 -0.517895 -0.067636 22 1 0 -6.022014 -0.517842 -0.475647 23 1 0 -5.030421 -0.517527 1.028985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088879 0.000000 3 C 1.383247 2.135518 0.000000 4 H 2.146230 2.458999 1.087464 0.000000 5 C 2.402335 3.385770 1.411490 2.167937 0.000000 6 H 3.378946 4.270112 2.167949 2.491980 1.087460 7 C 2.733071 3.814660 2.402306 3.378926 1.383296 8 H 3.814699 4.890512 3.385753 4.270116 2.135533 9 C 1.514966 2.219459 2.517686 3.491080 2.922050 10 C 2.560052 3.542113 2.921919 4.008737 2.517619 11 H 2.156642 2.505971 3.388084 4.290894 3.845586 12 H 2.129360 2.587420 3.002021 3.862387 3.497036 13 H 3.280293 4.223395 3.496340 4.537717 3.001480 14 H 3.325812 4.212940 3.845767 4.925098 3.388206 15 C 2.309563 2.709229 2.849270 3.450989 3.173060 16 H 2.526418 2.644219 3.479269 4.099973 3.986793 17 C 3.018467 3.754910 3.173130 3.918392 2.848945 18 H 3.704235 4.485859 3.987064 4.848019 3.479452 19 O 2.963150 3.094152 3.123572 3.292475 3.605496 20 O 3.881339 4.562727 3.606062 4.070933 3.123512 21 C 3.850408 4.237842 3.566201 3.690123 3.565783 22 H 4.847762 5.129123 4.650383 4.711270 4.650003 23 H 3.995426 4.383276 3.358826 3.220954 3.358341 6 7 8 9 10 6 H 0.000000 7 C 2.146299 0.000000 8 H 2.459055 1.088882 0.000000 9 C 4.008869 2.560068 3.542100 0.000000 10 C 3.491021 1.514994 2.219459 1.558226 0.000000 11 H 4.924879 3.325431 4.212529 1.098318 2.204568 12 H 4.538484 3.280773 4.223790 1.098798 2.181285 13 H 3.861850 2.129340 2.587469 2.181298 1.098791 14 H 4.291004 2.156672 2.505899 2.204547 1.098314 15 C 3.918146 3.018081 3.754478 2.847201 3.203235 16 H 4.847623 3.703873 4.485576 2.776795 3.448970 17 C 3.450645 2.308670 2.708340 3.202896 2.846893 18 H 4.100213 2.526151 2.644008 3.448614 2.776781 19 O 4.070087 3.880524 4.561811 3.962558 4.391310 20 O 3.292292 2.962414 3.093130 4.391324 3.962385 21 C 3.689398 3.849525 4.236704 4.765893 4.765743 22 H 4.710593 4.846916 5.128015 5.721913 5.721800 23 H 3.220054 3.994546 4.382088 5.096207 5.095984 11 12 13 14 15 11 H 0.000000 12 H 1.746810 0.000000 13 H 2.897541 2.278670 0.000000 14 H 2.344830 2.897106 1.746836 0.000000 15 C 2.802641 3.897098 4.282142 3.331606 0.000000 16 H 2.334980 3.756686 4.498079 3.428133 1.080817 17 C 3.330745 4.281899 3.896712 2.802872 1.382311 18 H 3.427084 4.497705 3.756803 2.335340 2.208887 19 O 4.025715 4.919107 5.425240 4.647670 1.389445 20 O 4.647090 5.425486 4.918721 4.025915 2.260244 21 C 4.986021 5.756315 5.755871 4.986361 2.259942 22 H 5.811105 6.741035 6.740677 5.811512 3.011312 23 H 5.507914 5.980096 5.979447 5.508127 2.996234 16 17 18 19 20 16 H 0.000000 17 C 2.209027 0.000000 18 H 2.684856 1.080835 0.000000 19 O 2.096730 2.260261 3.250944 0.000000 20 O 3.251054 1.389544 2.096737 2.299081 0.000000 21 C 3.208693 2.259992 3.208619 1.423791 1.423738 22 H 3.787432 3.011460 3.787373 2.073265 2.073225 23 H 3.988764 2.996220 3.988741 2.070158 2.070180 21 22 23 21 C 0.000000 22 H 1.100869 0.000000 23 H 1.097055 1.801991 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 -1.092480 -1.366617 0.293378 2 1 0 -0.953095 -2.445349 0.242721 3 6 0 -0.795633 -0.706235 1.472000 4 1 0 -0.349028 -1.246870 2.303165 5 6 0 -0.795169 0.705255 1.472432 6 1 0 -0.348200 1.245109 2.303903 7 6 0 -1.091476 1.366454 0.294074 8 1 0 -0.951628 2.445163 0.244122 9 6 0 -2.083376 -0.778595 -0.690227 10 6 0 -2.083147 0.779631 -0.689509 11 1 0 -1.895728 -1.171473 -1.698561 12 1 0 -3.085732 -1.138782 -0.420215 13 1 0 -3.085206 1.139888 -0.418523 14 1 0 -1.895966 1.173356 -1.697595 15 6 0 0.753229 -0.691016 -0.919471 16 1 0 0.432900 -1.342188 -1.720426 17 6 0 0.753103 0.691296 -0.919042 18 1 0 0.433120 1.342669 -1.719996 19 8 0 1.826790 -1.149600 -0.165995 20 8 0 1.827000 1.149481 -0.165621 21 6 0 2.507149 -0.000169 0.327057 22 1 0 3.547205 -0.000202 -0.033767 23 1 0 2.487841 -0.000399 1.423943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294201 1.0021269 0.9342767 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 648.8475676165 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000112 0.002194 0.000043 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) = -500.490276970 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000047146 0.000025565 0.000081070 2 1 -0.000000147 -0.000012073 -0.000032928 3 6 0.000113150 0.000063665 -0.000091236 4 1 -0.000004905 0.000015936 -0.000026584 5 6 0.000114697 -0.000069510 -0.000106327 6 1 -0.000006235 -0.000015970 -0.000026762 7 6 0.000059739 -0.000020873 0.000099798 8 1 -0.000004982 0.000013438 -0.000036091 9 6 -0.000063549 -0.000080101 -0.000035450 10 6 -0.000074810 0.000079446 -0.000036777 11 1 0.000024520 -0.000015070 0.000009775 12 1 -0.000042548 -0.000015452 0.000015973 13 1 -0.000041349 0.000015375 0.000016982 14 1 0.000025056 0.000015311 0.000009566 15 6 -0.000075809 -0.000198009 -0.000077749 16 1 0.000045291 0.000071703 0.000101595 17 6 -0.000109742 0.000197776 -0.000097960 18 1 0.000051363 -0.000073196 0.000108035 19 8 0.000045119 -0.000160312 0.000188115 20 8 0.000065174 0.000157415 0.000188503 21 6 -0.000012199 0.000004677 0.000306100 22 1 0.000007723 0.000000465 -0.000181009 23 1 -0.000162703 -0.000000206 -0.000376641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376641 RMS 0.000099684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371515 RMS 0.000069728 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 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56193 -0.56178 0.17445 -0.17430 -0.15277 D76 R18 D4 D30 D10 1 0.15271 0.12458 -0.11760 0.11758 0.11188 RFO step: Lambda0=2.233620832D-07 Lambda=-1.56961719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03955392 RMS(Int)= 0.00176900 Iteration 2 RMS(Cart)= 0.00213341 RMS(Int)= 0.00050156 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R2 2.61396 -0.00014 0.00000 0.00037 0.00029 2.61425 R3 2.86287 -0.00005 0.00000 0.00011 0.00022 2.86309 R4 4.36444 0.00002 0.00000 -0.00953 -0.00956 4.35488 R5 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R6 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R7 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R8 2.61405 -0.00015 0.00000 -0.00038 -0.00046 2.61360 R9 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05775 R10 2.86292 -0.00005 0.00000 -0.00038 -0.00027 2.86265 R11 4.36275 0.00002 0.00000 0.00348 0.00344 4.36620 R12 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R13 2.07552 -0.00002 0.00000 0.00005 0.00005 2.07557 R14 2.07643 -0.00004 0.00000 -0.00023 -0.00023 2.07620 R15 2.07641 -0.00004 0.00000 -0.00012 -0.00012 2.07630 R16 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 R17 2.04245 -0.00002 0.00000 0.00069 0.00069 2.04314 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62567 0.00006 0.00000 0.00083 0.00089 2.62656 R20 2.04248 -0.00002 0.00000 0.00042 0.00042 2.04290 R21 2.62586 0.00004 0.00000 -0.00077 -0.00076 2.62510 R22 2.69057 -0.00012 0.00000 -0.00318 -0.00325 2.68733 R23 2.69047 -0.00011 0.00000 -0.00227 -0.00237 2.68810 R24 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 A1 2.07731 0.00002 0.00000 -0.00030 -0.00040 2.07691 A2 2.02422 0.00000 0.00000 -0.00111 -0.00096 2.02326 A3 1.73460 0.00000 0.00000 0.00161 0.00164 1.73624 A4 2.10398 -0.00002 0.00000 -0.00010 -0.00013 2.10384 A5 1.70752 0.00006 0.00000 -0.00148 -0.00135 1.70617 A6 1.63906 -0.00007 0.00000 0.00357 0.00341 1.64247 A7 2.09675 -0.00003 0.00000 0.00057 0.00053 2.09728 A8 2.06888 0.00000 0.00000 -0.00057 -0.00049 2.06839 A9 2.09069 0.00002 0.00000 0.00058 0.00052 2.09121 A10 2.09071 0.00002 0.00000 0.00037 0.00031 2.09102 A11 2.06878 0.00001 0.00000 0.00025 0.00033 2.06912 A12 2.09679 -0.00003 0.00000 0.00021 0.00017 2.09696 A13 2.07726 0.00002 0.00000 0.00012 0.00001 2.07727 A14 2.10379 -0.00002 0.00000 0.00148 0.00144 2.10523 A15 1.70791 0.00006 0.00000 -0.00450 -0.00437 1.70353 A16 2.02418 0.00000 0.00000 -0.00072 -0.00057 2.02361 A17 1.73452 0.00000 0.00000 0.00179 0.00182 1.73634 A18 1.63942 -0.00007 0.00000 0.00080 0.00063 1.64005 A19 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96894 A20 1.92354 0.00002 0.00000 -0.00016 -0.00014 1.92340 A21 1.88587 -0.00002 0.00000 -0.00022 -0.00020 1.88566 A22 1.93704 -0.00001 0.00000 -0.00016 -0.00012 1.93692 A23 1.90479 0.00000 0.00000 0.00042 0.00041 1.90520 A24 1.83817 0.00001 0.00000 0.00013 0.00012 1.83829 A25 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A26 1.88582 -0.00003 0.00000 0.00029 0.00030 1.88612 A27 1.92355 0.00002 0.00000 -0.00026 -0.00024 1.92331 A28 1.90482 0.00000 0.00000 0.00020 0.00019 1.90501 A29 1.93701 -0.00001 0.00000 0.00005 0.00009 1.93710 A30 1.83822 0.00001 0.00000 -0.00031 -0.00031 1.83791 A31 1.54687 -0.00014 0.00000 0.00123 0.00111 1.54798 A32 1.86741 0.00000 0.00000 0.00174 0.00176 1.86917 A33 1.80920 0.00018 0.00000 -0.00670 -0.00616 1.80304 A34 2.21766 0.00008 0.00000 -0.00033 -0.00008 2.21757 A35 2.01753 -0.00004 0.00000 0.00345 0.00392 2.02144 A36 1.90705 -0.00006 0.00000 -0.00126 -0.00214 1.90491 A37 1.86783 0.00000 0.00000 -0.00154 -0.00152 1.86631 A38 1.54741 -0.00014 0.00000 -0.00318 -0.00329 1.54412 A39 1.80919 0.00017 0.00000 -0.00700 -0.00647 1.80273 A40 2.21737 0.00009 0.00000 0.00202 0.00225 2.21962 A41 1.90693 -0.00005 0.00000 -0.00018 -0.00110 1.90582 A42 2.01738 -0.00004 0.00000 0.00470 0.00516 2.02254 A43 1.86560 0.00010 0.00000 0.00177 -0.00163 1.86397 A44 1.86562 0.00011 0.00000 0.00161 -0.00190 1.86372 A45 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A46 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A47 1.91523 0.00006 0.00000 -0.00156 -0.00085 1.91438 A48 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A49 1.91533 0.00006 0.00000 -0.00243 -0.00172 1.91361 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 0.09157 0.00001 0.00000 0.00052 0.00051 0.09208 D2 2.98574 0.00000 0.00000 0.00321 0.00315 2.98889 D3 2.80354 0.00002 0.00000 -0.00369 -0.00365 2.79990 D4 -0.58548 0.00000 0.00000 -0.00100 -0.00101 -0.58648 D5 -1.74698 -0.00003 0.00000 -0.00039 -0.00048 -1.74746 D6 1.14718 -0.00004 0.00000 0.00230 0.00216 1.14934 D7 -3.00436 0.00001 0.00000 -0.00077 -0.00081 -3.00517 D8 -0.82845 0.00002 0.00000 -0.00110 -0.00111 -0.82956 D9 1.17149 0.00002 0.00000 -0.00115 -0.00115 1.17034 D10 0.55440 0.00000 0.00000 0.00313 0.00310 0.55750 D11 2.73031 0.00001 0.00000 0.00280 0.00280 2.73310 D12 -1.55293 0.00001 0.00000 0.00275 0.00276 -1.55018 D13 -1.21673 -0.00003 0.00000 0.00268 0.00262 -1.21411 D14 0.95918 -0.00002 0.00000 0.00235 0.00232 0.96150 D15 2.95913 -0.00001 0.00000 0.00230 0.00227 2.96140 D16 0.93020 -0.00004 0.00000 -0.00005 -0.00004 0.93016 D17 -3.10952 0.00000 0.00000 0.00043 0.00066 -3.10886 D18 -1.09497 0.00001 0.00000 -0.00331 -0.00381 -1.09878 D19 3.04678 -0.00001 0.00000 -0.00035 -0.00041 3.04637 D20 -0.99294 0.00003 0.00000 0.00013 0.00029 -0.99265 D21 1.02161 0.00005 0.00000 -0.00361 -0.00418 1.01743 D22 -1.11446 -0.00003 0.00000 0.00004 -0.00008 -1.11454 D23 1.12900 0.00001 0.00000 0.00052 0.00062 1.12963 D24 -3.13963 0.00002 0.00000 -0.00322 -0.00385 3.13971 D25 -2.89503 0.00002 0.00000 -0.00271 -0.00266 -2.89768 D26 -0.00011 0.00000 0.00000 0.00109 0.00109 0.00098 D27 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 D28 2.89493 -0.00002 0.00000 0.00377 0.00373 2.89866 D29 -2.98601 0.00000 0.00000 -0.00092 -0.00085 -2.98687 D30 0.58595 0.00000 0.00000 -0.00302 -0.00301 0.58294 D31 -1.14732 0.00004 0.00000 -0.00152 -0.00138 -1.14870 D32 -0.09198 -0.00001 0.00000 0.00292 0.00293 -0.08905 D33 -2.80321 -0.00002 0.00000 0.00082 0.00078 -2.80243 D34 1.74670 0.00003 0.00000 0.00231 0.00241 1.74911 D35 -0.55540 0.00000 0.00000 0.00490 0.00493 -0.55046 D36 1.55193 -0.00001 0.00000 0.00536 0.00536 1.55728 D37 -2.73127 -0.00001 0.00000 0.00502 0.00502 -2.72625 D38 3.00408 -0.00001 0.00000 0.00269 0.00272 3.00681 D39 -1.17178 -0.00002 0.00000 0.00315 0.00315 -1.16863 D40 0.82821 -0.00002 0.00000 0.00281 0.00281 0.83102 D41 1.21636 0.00003 0.00000 0.00039 0.00045 1.21681 D42 -2.95950 0.00002 0.00000 0.00085 0.00087 -2.95863 D43 -0.95951 0.00002 0.00000 0.00050 0.00054 -0.95898 D44 0.99251 -0.00003 0.00000 0.00314 0.00297 0.99549 D45 -3.04723 0.00001 0.00000 0.00378 0.00384 -3.04339 D46 -1.02207 -0.00005 0.00000 0.00716 0.00775 -1.01432 D47 3.10913 0.00000 0.00000 0.00248 0.00225 3.11137 D48 -0.93062 0.00004 0.00000 0.00312 0.00311 -0.92751 D49 1.09454 -0.00002 0.00000 0.00651 0.00702 1.10156 D50 -1.12938 -0.00001 0.00000 0.00221 0.00210 -1.12728 D51 1.11406 0.00003 0.00000 0.00285 0.00296 1.11702 D52 3.13922 -0.00003 0.00000 0.00623 0.00687 -3.13709 D53 0.00059 0.00000 0.00000 -0.00470 -0.00470 -0.00411 D54 -2.09585 0.00002 0.00000 -0.00522 -0.00519 -2.10104 D55 2.16910 0.00003 0.00000 -0.00499 -0.00498 2.16412 D56 -2.16793 -0.00003 0.00000 -0.00437 -0.00439 -2.17231 D57 2.01882 0.00000 0.00000 -0.00489 -0.00488 2.01394 D58 0.00058 0.00000 0.00000 -0.00466 -0.00466 -0.00408 D59 2.09708 -0.00002 0.00000 -0.00469 -0.00471 2.09237 D60 0.00064 0.00000 0.00000 -0.00520 -0.00520 -0.00456 D61 -2.01760 0.00000 0.00000 -0.00498 -0.00498 -2.02258 D62 0.00025 0.00000 0.00000 -0.00191 -0.00191 -0.00166 D63 -1.77230 0.00015 0.00000 0.00268 0.00270 -1.76959 D64 1.94849 0.00018 0.00000 -0.01087 -0.01065 1.93784 D65 1.77188 -0.00014 0.00000 0.00102 0.00101 1.77288 D66 -0.00068 0.00000 0.00000 0.00562 0.00562 0.00494 D67 -2.56307 0.00003 0.00000 -0.00793 -0.00773 -2.57081 D68 -1.94784 -0.00018 0.00000 0.00557 0.00534 -1.94250 D69 2.56279 -0.00003 0.00000 0.01017 0.00996 2.57275 D70 0.00040 0.00000 0.00000 -0.00339 -0.00340 -0.00300 D71 -1.97721 -0.00013 0.00000 -0.08189 -0.08174 -2.05895 D72 2.64595 -0.00005 0.00000 -0.08092 -0.08101 2.56493 D73 0.00901 -0.00006 0.00000 -0.08372 -0.08362 -0.07461 D74 1.97700 0.00013 0.00000 0.08381 0.08364 2.06064 D75 -0.00964 0.00007 0.00000 0.08907 0.08896 0.07932 D76 -2.64559 0.00005 0.00000 0.07800 0.07806 -2.56752 D77 -0.01481 0.00010 0.00000 0.13723 0.13713 0.12233 D78 -2.09924 0.00019 0.00000 0.13324 0.13362 -1.96562 D79 2.06923 0.00016 0.00000 0.13372 0.13330 2.20253 D80 0.01504 -0.00011 0.00000 -0.13924 -0.13914 -0.12410 D81 2.09947 -0.00019 0.00000 -0.13523 -0.13561 1.96386 D82 -2.06894 -0.00016 0.00000 -0.13629 -0.13586 -2.20480 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301606 0.001800 NO RMS Displacement 0.039439 0.001200 NO Predicted change in Energy=-9.045460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389539 0.847249 0.064971 2 1 0 -1.525830 1.926242 0.010394 3 6 0 -1.724283 0.187260 1.233799 4 1 0 -2.196343 0.727886 2.050521 5 6 0 -1.722899 -1.224037 1.234593 6 1 0 -2.193958 -1.764509 2.052029 7 6 0 -1.385935 -1.885395 0.067587 8 1 0 -1.521924 -2.964448 0.013810 9 6 0 -0.365046 0.260170 -0.884361 10 6 0 -0.365312 -1.297741 -0.885182 11 1 0 -0.517953 0.653933 -1.898229 12 1 0 0.627097 0.620432 -0.579479 13 1 0 0.628200 -1.658477 -0.585170 14 1 0 -0.522484 -1.690584 -1.898789 15 6 0 -3.193203 0.172385 -1.200765 16 1 0 -2.849263 0.822976 -1.992848 17 6 0 -3.195612 -1.209914 -1.200152 18 1 0 -2.850615 -1.864094 -1.988634 19 8 0 -4.284624 0.630407 -0.472150 20 8 0 -4.285481 -1.664432 -0.468499 21 6 0 -5.036221 -0.515879 -0.093439 22 1 0 -6.008571 -0.516296 -0.614156 23 1 0 -5.190024 -0.514525 0.991428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088936 0.000000 3 C 1.383401 2.135454 0.000000 4 H 2.146530 2.459220 1.087269 0.000000 5 C 2.401951 3.385522 1.411298 2.167923 0.000000 6 H 3.378871 4.270399 2.167832 2.492396 1.087294 7 C 2.732647 3.814632 2.402171 3.379057 1.383055 8 H 3.814338 4.890693 3.385644 4.270405 2.135353 9 C 1.515083 2.218964 2.517825 3.490836 2.921746 10 C 2.559846 3.541599 2.922688 4.009263 2.518316 11 H 2.156661 2.505479 3.388600 4.291280 3.846198 12 H 2.129221 2.586152 3.000767 3.860085 3.495054 13 H 3.282166 4.224305 3.499938 4.540885 3.004653 14 H 3.323963 4.211070 3.844961 4.924211 3.387735 15 C 2.304502 2.706114 2.843422 3.445746 3.169030 16 H 2.523093 2.642281 3.475768 4.096849 3.984385 17 C 3.015684 3.753541 3.168757 3.914138 2.845534 18 H 3.701812 4.485289 3.982556 4.843677 3.474278 19 O 2.952462 3.085933 3.108373 3.276322 3.593656 20 O 3.870350 4.553895 3.589752 4.053781 3.108262 21 C 3.896344 4.277567 3.636605 3.769406 3.639128 22 H 4.863735 5.143056 4.718586 4.814724 4.720778 23 H 4.142033 4.510664 3.544377 3.409896 3.547321 6 7 8 9 10 6 H 0.000000 7 C 2.146049 0.000000 8 H 2.458825 1.088917 0.000000 9 C 4.008320 2.559662 3.541644 0.000000 10 C 3.491278 1.514852 2.218974 1.557912 0.000000 11 H 4.925687 3.326561 4.213850 1.098343 2.204222 12 H 4.535541 3.278744 4.221569 1.098676 2.181219 13 H 3.864018 2.129394 2.585995 2.181114 1.098728 14 H 4.290485 2.156417 2.505922 2.204381 1.098376 15 C 3.915446 3.018177 3.756073 2.847154 3.202784 16 H 4.846187 3.704321 4.486990 2.777917 3.448822 17 C 3.447835 2.310491 2.711701 3.205148 2.849125 18 H 4.094884 2.524636 2.643100 3.451082 2.777605 19 O 4.059308 3.875948 4.559786 3.958545 4.387408 20 O 3.276819 2.956955 3.091911 4.387123 3.959269 21 C 3.773667 3.902063 4.284539 4.800800 4.801620 22 H 4.818490 4.869083 5.149543 5.703094 5.703550 23 H 3.415222 4.147754 4.518054 5.234419 5.235736 11 12 13 14 15 11 H 0.000000 12 H 1.746815 0.000000 13 H 2.895692 2.278917 0.000000 14 H 2.344521 2.898777 1.746625 0.000000 15 C 2.806297 3.896336 4.281837 3.330260 0.000000 16 H 2.339344 3.758152 4.497989 3.426475 1.081184 17 C 3.336329 4.283515 3.898839 2.804416 1.382301 18 H 3.433649 4.500341 3.756879 2.336316 2.210283 19 O 4.027662 4.912903 5.421033 4.644997 1.389915 20 O 4.649001 5.419072 4.915069 4.025738 2.259022 21 C 5.004045 5.796603 5.799395 5.001304 2.257563 22 H 5.758920 6.732417 6.734400 5.755553 2.957142 23 H 5.616374 6.131457 6.135634 5.614481 3.043821 16 17 18 19 20 16 H 0.000000 17 C 2.209290 0.000000 18 H 2.687074 1.081055 0.000000 19 O 2.099968 2.258919 3.252483 0.000000 20 O 3.251701 1.389143 2.099885 2.294842 0.000000 21 C 3.191092 2.257064 3.191602 1.422073 1.422481 22 H 3.698062 2.955882 3.698437 2.075352 2.075686 23 H 4.021688 3.043726 4.021808 2.067046 2.066850 21 22 23 21 C 0.000000 22 H 1.103001 0.000000 23 H 1.095716 1.802199 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 -1.096455 -1.365822 0.292399 2 1 0 -0.956975 -2.444790 0.245994 3 6 0 -0.809289 -0.702590 1.471999 4 1 0 -0.369623 -1.240676 2.308247 5 6 0 -0.812168 0.708702 1.469216 6 1 0 -0.374654 1.251711 2.303442 7 6 0 -1.102998 1.366814 0.288053 8 1 0 -0.966092 2.445885 0.237051 9 6 0 -2.082871 -0.782238 -0.698504 10 6 0 -2.084190 0.775666 -0.703200 11 1 0 -1.889233 -1.178310 -1.704481 12 1 0 -3.086012 -1.142879 -0.432543 13 1 0 -3.089253 1.136007 -0.443958 14 1 0 -1.887117 1.166202 -1.710709 15 6 0 0.755564 -0.692013 -0.902064 16 1 0 0.444170 -1.344934 -1.705610 17 6 0 0.756511 0.690285 -0.904803 18 1 0 0.442563 1.342138 -1.708049 19 8 0 1.817525 -1.147006 -0.129353 20 8 0 1.815854 1.147834 -0.131395 21 6 0 2.552226 0.001058 0.276176 22 1 0 3.544573 0.001304 -0.205340 23 1 0 2.662632 0.002538 1.366314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399931 0.9974985 0.9283990 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 648.5648757374 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001130 0.000518 -0.000435 Ang= 0.15 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) = -500.490424344 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000075312 0.000028408 0.000204948 2 1 -0.000058437 -0.000017893 -0.000026741 3 6 0.000098326 0.000205005 -0.000193892 4 1 -0.000141787 -0.000005529 -0.000063769 5 6 0.000117368 -0.000169204 -0.000080198 6 1 -0.000127109 0.000003218 -0.000060232 7 6 -0.000036596 -0.000072595 0.000078892 8 1 -0.000013715 0.000007453 0.000001445 9 6 -0.000254359 -0.000065674 -0.000070647 10 6 -0.000159653 0.000079338 -0.000063194 11 1 -0.000006813 -0.000021330 0.000003974 12 1 -0.000000537 0.000023222 0.000035412 13 1 -0.000011080 -0.000024448 0.000031407 14 1 -0.000009549 0.000022002 0.000007441 15 6 -0.000032800 0.000046544 -0.000665300 16 1 0.000217451 -0.000010384 0.000105449 17 6 0.000280271 -0.000039885 -0.000518987 18 1 0.000172311 0.000023846 0.000058690 19 8 -0.000070333 0.000494229 0.000793633 20 8 -0.000297192 -0.000447276 0.000786316 21 6 -0.000053203 -0.000057163 0.000167923 22 1 0.000222837 -0.000010461 -0.000314745 23 1 0.000089287 0.000008575 -0.000217825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793633 RMS 0.000217845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506458 RMS 0.000107850 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 -0.00009 0.00024 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32720 0.33947 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37398 0.38794 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.56177 -0.56173 0.17477 -0.17477 -0.15250 D76 R18 D30 D4 D35 1 0.15221 0.12434 0.11766 -0.11762 -0.11195 RFO step: Lambda0=5.087823812D-09 Lambda=-4.67861581D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05973114 RMS(Int)= 0.03425472 Iteration 2 RMS(Cart)= 0.04653665 RMS(Int)= 0.00483272 Iteration 3 RMS(Cart)= 0.00300125 RMS(Int)= 0.00403676 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00403676 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00403676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 -0.00001 0.00000 -0.00005 -0.00005 2.05774 R2 2.61425 -0.00020 0.00000 -0.00421 -0.00466 2.60959 R3 2.86309 -0.00012 0.00000 -0.00279 -0.00190 2.86119 R4 4.35488 -0.00028 0.00000 0.02881 0.02832 4.38320 R5 2.05464 0.00001 0.00000 -0.00064 -0.00064 2.05400 R6 2.66697 0.00019 0.00000 -0.00040 -0.00135 2.66561 R7 2.05469 0.00001 0.00000 -0.00108 -0.00108 2.05360 R8 2.61360 -0.00012 0.00000 0.00179 0.00132 2.61491 R9 2.05775 -0.00001 0.00000 0.00032 0.00032 2.05808 R10 2.86265 -0.00008 0.00000 0.00118 0.00212 2.86477 R11 4.36620 -0.00028 0.00000 -0.07017 -0.07051 4.29569 R12 2.94403 0.00002 0.00000 -0.00048 0.00188 2.94590 R13 2.07557 -0.00001 0.00000 0.00039 0.00039 2.07596 R14 2.07620 0.00002 0.00000 0.00059 0.00059 2.07679 R15 2.07630 0.00001 0.00000 -0.00034 -0.00034 2.07595 R16 2.07563 -0.00001 0.00000 -0.00002 -0.00002 2.07561 R17 2.04314 -0.00001 0.00000 0.00022 0.00022 2.04337 R18 2.61217 0.00021 0.00000 0.00175 0.00122 2.61339 R19 2.62656 0.00038 0.00000 0.00061 0.00037 2.62693 R20 2.04290 0.00000 0.00000 0.00241 0.00241 2.04531 R21 2.62510 0.00051 0.00000 0.01386 0.01466 2.63976 R22 2.68733 0.00011 0.00000 -0.00132 -0.00245 2.68488 R23 2.68810 0.00003 0.00000 -0.00885 -0.00912 2.67898 R24 2.08437 -0.00005 0.00000 0.00963 0.00963 2.09400 R25 2.07060 -0.00023 0.00000 -0.00733 -0.00733 2.06328 A1 2.07691 0.00001 0.00000 0.00095 0.00006 2.07697 A2 2.02326 0.00003 0.00000 0.00156 0.00266 2.02591 A3 1.73624 -0.00002 0.00000 0.00031 0.00064 1.73688 A4 2.10384 0.00000 0.00000 0.00867 0.00811 2.11195 A5 1.70617 -0.00003 0.00000 -0.02287 -0.02200 1.68417 A6 1.64247 -0.00005 0.00000 -0.00327 -0.00455 1.63792 A7 2.09728 -0.00004 0.00000 -0.00129 -0.00160 2.09568 A8 2.06839 0.00003 0.00000 0.00302 0.00369 2.07208 A9 2.09121 0.00000 0.00000 -0.00135 -0.00179 2.08942 A10 2.09102 0.00002 0.00000 0.00030 -0.00013 2.09090 A11 2.06912 0.00000 0.00000 -0.00321 -0.00259 2.06653 A12 2.09696 -0.00003 0.00000 0.00114 0.00084 2.09780 A13 2.07727 0.00001 0.00000 -0.00254 -0.00326 2.07402 A14 2.10523 -0.00001 0.00000 -0.00218 -0.00266 2.10256 A15 1.70353 -0.00004 0.00000 -0.00033 0.00053 1.70406 A16 2.02361 0.00004 0.00000 -0.00212 -0.00102 2.02259 A17 1.73634 0.00001 0.00000 0.00125 0.00153 1.73787 A18 1.64005 -0.00005 0.00000 0.01578 0.01453 1.65458 A19 1.96894 0.00004 0.00000 0.00000 -0.00043 1.96851 A20 1.92340 0.00000 0.00000 -0.00115 -0.00104 1.92236 A21 1.88566 -0.00004 0.00000 0.00224 0.00238 1.88804 A22 1.93692 -0.00001 0.00000 0.00057 0.00086 1.93778 A23 1.90520 -0.00001 0.00000 -0.00016 -0.00020 1.90500 A24 1.83829 0.00002 0.00000 -0.00153 -0.00159 1.83670 A25 1.96894 0.00002 0.00000 -0.00027 -0.00062 1.96832 A26 1.88612 -0.00003 0.00000 -0.00077 -0.00068 1.88544 A27 1.92331 0.00000 0.00000 -0.00112 -0.00100 1.92231 A28 1.90501 0.00000 0.00000 0.00177 0.00170 1.90671 A29 1.93710 0.00000 0.00000 -0.00095 -0.00068 1.93642 A30 1.83791 0.00001 0.00000 0.00152 0.00147 1.83937 A31 1.54798 -0.00003 0.00000 -0.01882 -0.01908 1.52890 A32 1.86917 0.00000 0.00000 -0.01175 -0.01136 1.85781 A33 1.80304 -0.00021 0.00000 -0.03363 -0.02921 1.77383 A34 2.21757 0.00000 0.00000 0.01310 0.01410 2.23168 A35 2.02144 0.00005 0.00000 0.02369 0.02691 2.04835 A36 1.90491 0.00007 0.00000 -0.00096 -0.00895 1.89596 A37 1.86631 0.00002 0.00000 0.01378 0.01388 1.88019 A38 1.54412 -0.00001 0.00000 0.01481 0.01430 1.55841 A39 1.80273 -0.00017 0.00000 -0.02841 -0.02351 1.77922 A40 2.21962 -0.00002 0.00000 -0.00522 -0.00390 2.21572 A41 1.90582 0.00004 0.00000 -0.00987 -0.01673 1.88909 A42 2.02254 0.00006 0.00000 0.01376 0.01751 2.04005 A43 1.86397 -0.00026 0.00000 -0.02032 -0.04832 1.81565 A44 1.86372 -0.00028 0.00000 -0.01794 -0.04382 1.81990 A45 1.87726 0.00041 0.00000 -0.00771 -0.03006 1.84720 A46 1.91825 -0.00017 0.00000 0.00564 0.01034 1.92859 A47 1.91438 -0.00014 0.00000 -0.00972 -0.00342 1.91096 A48 1.91822 -0.00018 0.00000 0.00576 0.01040 1.92862 A49 1.91361 -0.00014 0.00000 -0.00238 0.00389 1.91750 A50 1.92162 0.00022 0.00000 0.00799 0.00767 1.92930 D1 0.09208 0.00002 0.00000 -0.01034 -0.01041 0.08167 D2 2.98889 -0.00002 0.00000 -0.00878 -0.00926 2.97963 D3 2.79990 0.00014 0.00000 0.01905 0.01948 2.81937 D4 -0.58648 0.00010 0.00000 0.02061 0.02063 -0.56585 D5 -1.74746 0.00006 0.00000 0.00302 0.00218 -1.74528 D6 1.14934 0.00002 0.00000 0.00458 0.00333 1.15268 D7 -3.00517 0.00002 0.00000 -0.00274 -0.00294 -3.00811 D8 -0.82956 0.00004 0.00000 -0.00288 -0.00292 -0.83248 D9 1.17034 0.00004 0.00000 -0.00407 -0.00405 1.16630 D10 0.55750 -0.00009 0.00000 -0.03105 -0.03133 0.52617 D11 2.73310 -0.00007 0.00000 -0.03119 -0.03131 2.70179 D12 -1.55018 -0.00007 0.00000 -0.03238 -0.03244 -1.58261 D13 -1.21411 -0.00001 0.00000 -0.00379 -0.00408 -1.21819 D14 0.96150 0.00000 0.00000 -0.00393 -0.00406 0.95743 D15 2.96140 0.00000 0.00000 -0.00512 -0.00519 2.95621 D16 0.93016 0.00002 0.00000 -0.01429 -0.01401 0.91615 D17 -3.10886 0.00001 0.00000 -0.00990 -0.00817 -3.11703 D18 -1.09878 -0.00001 0.00000 -0.03091 -0.03503 -1.13381 D19 3.04637 0.00001 0.00000 -0.01957 -0.01975 3.02662 D20 -0.99265 0.00000 0.00000 -0.01518 -0.01390 -1.00656 D21 1.01743 -0.00001 0.00000 -0.03619 -0.04076 0.97667 D22 -1.11454 0.00000 0.00000 -0.01521 -0.01583 -1.13037 D23 1.12963 -0.00001 0.00000 -0.01082 -0.00999 1.11964 D24 3.13971 -0.00003 0.00000 -0.03183 -0.03684 3.10287 D25 -2.89768 0.00004 0.00000 -0.00245 -0.00207 -2.89976 D26 0.00098 -0.00001 0.00000 -0.01039 -0.01038 -0.00941 D27 0.00000 0.00000 0.00000 -0.00089 -0.00090 -0.00091 D28 2.89866 -0.00006 0.00000 -0.00883 -0.00921 2.88945 D29 -2.98687 0.00001 0.00000 -0.00884 -0.00837 -2.99524 D30 0.58294 -0.00008 0.00000 0.00968 0.00972 0.59266 D31 -1.14870 0.00000 0.00000 -0.00830 -0.00719 -1.15589 D32 -0.08905 -0.00004 0.00000 -0.01693 -0.01686 -0.10591 D33 -2.80243 -0.00013 0.00000 0.00159 0.00124 -2.80120 D34 1.74911 -0.00004 0.00000 -0.01640 -0.01568 1.73343 D35 -0.55046 0.00008 0.00000 -0.02080 -0.02058 -0.57104 D36 1.55728 0.00007 0.00000 -0.01928 -0.01930 1.53799 D37 -2.72625 0.00007 0.00000 -0.01849 -0.01846 -2.74471 D38 3.00681 -0.00001 0.00000 -0.00273 -0.00248 3.00433 D39 -1.16863 -0.00002 0.00000 -0.00120 -0.00120 -1.16983 D40 0.83102 -0.00002 0.00000 -0.00042 -0.00036 0.83066 D41 1.21681 0.00000 0.00000 -0.01187 -0.01150 1.20531 D42 -2.95863 -0.00001 0.00000 -0.01034 -0.01022 -2.96885 D43 -0.95898 -0.00001 0.00000 -0.00956 -0.00938 -0.96836 D44 0.99549 -0.00001 0.00000 -0.00516 -0.00647 0.98901 D45 -3.04339 -0.00003 0.00000 -0.00239 -0.00203 -3.04543 D46 -1.01432 0.00002 0.00000 0.01304 0.01728 -0.99704 D47 3.11137 0.00000 0.00000 -0.00758 -0.00934 3.10203 D48 -0.92751 -0.00002 0.00000 -0.00482 -0.00490 -0.93241 D49 1.10156 0.00002 0.00000 0.01062 0.01442 1.11598 D50 -1.12728 0.00002 0.00000 -0.00603 -0.00681 -1.13409 D51 1.11702 0.00000 0.00000 -0.00326 -0.00237 1.11466 D52 -3.13709 0.00005 0.00000 0.01217 0.01695 -3.12014 D53 -0.00411 0.00001 0.00000 0.02945 0.02942 0.02531 D54 -2.10104 0.00004 0.00000 0.02938 0.02951 -2.07154 D55 2.16412 0.00002 0.00000 0.02704 0.02711 2.19123 D56 -2.17231 -0.00002 0.00000 0.03054 0.03044 -2.14187 D57 2.01394 0.00001 0.00000 0.03047 0.03053 2.04447 D58 -0.00408 0.00000 0.00000 0.02812 0.02813 0.02405 D59 2.09237 -0.00003 0.00000 0.03217 0.03201 2.12438 D60 -0.00456 0.00000 0.00000 0.03210 0.03209 0.02754 D61 -2.02258 -0.00001 0.00000 0.02975 0.02970 -1.99288 D62 -0.00166 0.00000 0.00000 0.01184 0.01185 0.01019 D63 -1.76959 0.00000 0.00000 -0.01705 -0.01713 -1.78672 D64 1.93784 -0.00017 0.00000 -0.01875 -0.01626 1.92158 D65 1.77288 -0.00004 0.00000 -0.01700 -0.01683 1.75605 D66 0.00494 -0.00003 0.00000 -0.04590 -0.04581 -0.04087 D67 -2.57081 -0.00021 0.00000 -0.04759 -0.04494 -2.61575 D68 -1.94250 0.00020 0.00000 0.05694 0.05471 -1.88778 D69 2.57275 0.00021 0.00000 0.02805 0.02574 2.59849 D70 -0.00300 0.00004 0.00000 0.02635 0.02661 0.02361 D71 -2.05895 -0.00003 0.00000 -0.23082 -0.22692 -2.28586 D72 2.56493 0.00009 0.00000 -0.19886 -0.19683 2.36811 D73 -0.07461 -0.00010 0.00000 -0.26080 -0.25670 -0.33131 D74 2.06064 -0.00001 0.00000 0.21722 0.21393 2.27457 D75 0.07932 0.00004 0.00000 0.21933 0.21580 0.29512 D76 -2.56752 -0.00008 0.00000 0.22362 0.22288 -2.34464 D77 0.12233 0.00016 0.00000 0.39293 0.39056 0.51289 D78 -1.96562 0.00023 0.00000 0.38737 0.39019 -1.57543 D79 2.20253 0.00015 0.00000 0.38008 0.37620 2.57873 D80 -0.12410 -0.00013 0.00000 -0.37733 -0.37509 -0.49920 D81 1.96386 -0.00020 0.00000 -0.37184 -0.37476 1.58910 D82 -2.20480 -0.00012 0.00000 -0.35979 -0.35588 -2.56068 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.697464 0.001800 NO RMS Displacement 0.102966 0.001200 NO Predicted change in Energy=-5.139974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343302 0.853220 0.076695 2 1 0 -1.481041 1.932245 0.027073 3 6 0 -1.652345 0.192021 1.248996 4 1 0 -2.098014 0.734232 2.078939 5 6 0 -1.662908 -1.218521 1.249140 6 1 0 -2.115439 -1.755127 2.078737 7 6 0 -1.373318 -1.879045 0.068201 8 1 0 -1.513258 -2.958116 0.022023 9 6 0 -0.370320 0.259941 -0.920180 10 6 0 -0.372425 -1.298939 -0.911524 11 1 0 -0.575895 0.648793 -1.926829 12 1 0 0.637661 0.620452 -0.671611 13 1 0 0.626299 -1.660854 -0.631577 14 1 0 -0.554912 -1.696992 -1.918828 15 6 0 -3.216354 0.172579 -1.110080 16 1 0 -2.901000 0.838705 -1.901309 17 6 0 -3.200128 -1.210271 -1.107745 18 1 0 -2.898052 -1.858778 -1.919922 19 8 0 -4.245512 0.606023 -0.282213 20 8 0 -4.245719 -1.658363 -0.297012 21 6 0 -5.091706 -0.528884 -0.161621 22 1 0 -5.863029 -0.524129 -0.957184 23 1 0 -5.559106 -0.531583 0.825112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088912 0.000000 3 C 1.380935 2.133265 0.000000 4 H 2.143065 2.454800 1.086932 0.000000 5 C 2.401851 3.384354 1.410581 2.165901 0.000000 6 H 3.377550 4.267142 2.166636 2.489420 1.086720 7 C 2.732444 3.813034 2.400301 3.376013 1.383752 8 H 3.815516 4.890470 3.383514 4.266882 2.134105 9 C 1.514079 2.219818 2.520620 3.493508 2.926189 10 C 2.559486 3.542675 2.920445 4.006783 2.517992 11 H 2.155183 2.506845 3.384264 4.286061 3.841255 12 H 2.130343 2.588023 3.019339 3.881030 3.516209 13 H 3.271322 4.217234 3.487393 4.528269 2.995534 14 H 3.332755 4.220854 3.848095 4.926881 3.390076 15 C 2.319489 2.720451 2.830502 3.425782 3.148694 16 H 2.517763 2.632635 3.449893 4.061782 3.961108 17 C 3.018062 3.757457 3.149013 3.892390 2.813897 18 H 3.709267 4.491165 3.974871 4.832665 3.460992 19 O 2.934748 3.081691 3.039822 3.194248 3.513381 20 O 3.856388 4.543230 3.541137 3.997785 3.042196 21 C 4.002192 4.373747 3.786654 3.946867 3.771273 22 H 4.836727 5.119019 4.807282 4.997684 4.794899 23 H 4.500090 4.830934 3.995756 3.892753 3.978949 6 7 8 9 10 6 H 0.000000 7 C 2.146707 0.000000 8 H 2.457616 1.089087 0.000000 9 C 4.012411 2.560891 3.542590 0.000000 10 C 3.491112 1.515972 2.219432 1.558905 0.000000 11 H 4.918697 3.317528 4.205528 1.098549 2.205879 12 H 4.559315 3.292240 4.232462 1.098991 2.182177 13 H 3.856399 2.129734 2.586076 2.183116 1.098546 14 H 4.291753 2.156668 2.505148 2.204758 1.098366 15 C 3.885437 2.999049 3.739445 2.853701 3.208227 16 H 4.815167 3.687675 4.476705 2.775234 3.455848 17 C 3.409851 2.273179 2.678968 3.194451 2.835889 18 H 4.075844 2.505566 2.626281 3.446430 2.776522 19 O 3.960597 3.814165 4.501207 3.942574 4.361848 20 O 3.192435 2.903923 3.042612 4.368861 3.938174 21 C 3.921868 3.962596 4.328994 4.846560 4.840139 22 H 4.977610 4.800491 5.079729 5.548512 5.545191 23 H 3.863609 4.461994 4.785593 5.531370 5.523259 11 12 13 14 15 11 H 0.000000 12 H 1.746165 0.000000 13 H 2.908164 2.281686 0.000000 14 H 2.345892 2.889347 1.747450 0.000000 15 C 2.804618 3.904649 4.284440 3.351514 0.000000 16 H 2.332988 3.752588 4.505758 3.454591 1.081302 17 C 3.318677 4.274387 3.882178 2.809257 1.382948 18 H 3.417656 4.495123 3.757666 2.348719 2.209881 19 O 4.021527 4.898696 5.384731 4.647894 1.390109 20 O 4.631078 5.401919 4.883493 4.031605 2.252337 21 C 4.989532 5.865724 5.847888 5.003474 2.215529 22 H 5.501795 6.606859 6.596176 5.520550 2.741107 23 H 5.813679 6.478216 6.454179 5.824890 3.119183 16 17 18 19 20 16 H 0.000000 17 C 2.217550 0.000000 18 H 2.697549 1.082332 0.000000 19 O 2.117386 2.252389 3.251613 0.000000 20 O 3.258433 1.396902 2.119012 2.264434 0.000000 21 C 3.113841 2.222050 3.110042 1.420775 1.417655 22 H 3.394452 2.753997 3.391053 2.085471 2.082787 23 H 4.046800 3.124313 4.046958 2.060545 2.062469 21 22 23 21 C 0.000000 22 H 1.108098 0.000000 23 H 1.091839 1.808039 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 -1.133868 -1.369286 0.264977 2 1 0 -1.001739 -2.448399 0.203454 3 6 0 -0.845767 -0.726110 1.452539 4 1 0 -0.421186 -1.282427 2.284201 5 6 0 -0.826541 0.684202 1.472299 6 1 0 -0.388464 1.206541 2.318592 7 6 0 -1.086889 1.362592 0.294684 8 1 0 -0.939371 2.441270 0.266319 9 6 0 -2.081769 -0.756240 -0.744030 10 6 0 -2.070269 0.802332 -0.713901 11 1 0 -1.857229 -1.132666 -1.751350 12 1 0 -3.097004 -1.113608 -0.521844 13 1 0 -3.072477 1.166822 -0.450218 14 1 0 -1.863962 1.212879 -1.711547 15 6 0 0.768143 -0.684619 -0.872395 16 1 0 0.465597 -1.337868 -1.679208 17 6 0 0.760369 0.698148 -0.851393 18 1 0 0.479622 1.359582 -1.660793 19 8 0 1.776781 -1.135908 -0.028955 20 8 0 1.791218 1.128422 -0.012615 21 6 0 2.627178 -0.008216 0.125121 22 1 0 3.415199 -0.007103 -0.653918 23 1 0 3.073498 -0.021959 1.121476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9704601 0.9967437 0.9245730 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 649.6820315740 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007875 0.000985 0.003136 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) = -500.489840714 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 -0.000520015 0.000423719 -0.000780530 2 1 0.000314103 0.000026598 0.000013517 3 6 0.000346804 -0.000022216 0.000903924 4 1 -0.000076833 -0.000000207 -0.000023601 5 6 0.000125545 -0.000254740 -0.000122501 6 1 -0.000204344 0.000020824 -0.000055152 7 6 0.000376584 -0.000057618 0.000208805 8 1 -0.000068894 0.000059894 -0.000194402 9 6 0.000207937 -0.000527916 -0.000001823 10 6 -0.000600992 0.000408938 -0.000019839 11 1 -0.000056746 -0.000132187 0.000114108 12 1 -0.000152828 -0.000006958 0.000072292 13 1 -0.000062215 0.000028744 0.000111353 14 1 -0.000003103 0.000123332 0.000073590 15 6 0.004556255 0.001627644 -0.000086630 16 1 -0.000201863 -0.000044973 -0.000232899 17 6 0.000993509 -0.001729759 -0.001018123 18 1 0.000131872 -0.000110940 0.000122010 19 8 -0.006249619 0.001879390 -0.001894785 20 8 -0.003521890 -0.002202133 -0.001706270 21 6 0.001607168 0.000562152 0.003471656 22 1 0.002330242 0.000201182 0.000329134 23 1 0.000729323 -0.000272771 0.000716165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249619 RMS 0.001318745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003262324 RMS 0.000599428 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 0.00023 0.00185 0.00298 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07197 0.07202 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09355 Eigenvalues --- 0.09511 0.09995 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12540 0.14556 0.18543 0.18958 Eigenvalues --- 0.22656 0.25173 0.25515 0.25887 0.28305 Eigenvalues --- 0.28655 0.29879 0.30407 0.31509 0.31771 Eigenvalues --- 0.31910 0.32732 0.33951 0.35262 0.35271 Eigenvalues --- 0.35972 0.36063 0.36904 0.38791 0.39040 Eigenvalues --- 0.41428 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D76 1 -0.56321 -0.56054 0.17536 -0.17436 0.15642 D72 R18 D4 D30 D35 1 -0.15448 0.12351 -0.11776 0.11772 -0.11204 RFO step: Lambda0=1.177019794D-05 Lambda=-1.88983687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05537458 RMS(Int)= 0.00370422 Iteration 2 RMS(Cart)= 0.00443314 RMS(Int)= 0.00123450 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00123449 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 -0.00001 0.00000 -0.00003 -0.00003 2.05772 R2 2.60959 0.00083 0.00000 0.00325 0.00310 2.61269 R3 2.86119 -0.00005 0.00000 0.00040 0.00067 2.86187 R4 4.38320 -0.00022 0.00000 -0.01976 -0.01991 4.36328 R5 2.05400 0.00001 0.00000 0.00029 0.00029 2.05429 R6 2.66561 0.00053 0.00000 0.00273 0.00238 2.66800 R7 2.05360 0.00003 0.00000 0.00064 0.00064 2.05424 R8 2.61491 0.00013 0.00000 -0.00153 -0.00171 2.61320 R9 2.05808 -0.00004 0.00000 -0.00037 -0.00037 2.05770 R10 2.86477 -0.00033 0.00000 -0.00286 -0.00255 2.86222 R11 4.29569 -0.00026 0.00000 0.04619 0.04611 4.34180 R12 2.94590 -0.00025 0.00000 -0.00352 -0.00278 2.94312 R13 2.07596 -0.00014 0.00000 -0.00037 -0.00037 2.07559 R14 2.07679 -0.00013 0.00000 -0.00050 -0.00050 2.07629 R15 2.07595 -0.00004 0.00000 0.00034 0.00034 2.07629 R16 2.07561 -0.00011 0.00000 -0.00031 -0.00031 2.07530 R17 2.04337 0.00008 0.00000 -0.00006 -0.00006 2.04331 R18 2.61339 0.00218 0.00000 0.00158 0.00140 2.61479 R19 2.62693 0.00326 0.00000 0.00757 0.00742 2.63435 R20 2.04531 0.00001 0.00000 -0.00156 -0.00156 2.04376 R21 2.63976 0.00173 0.00000 -0.00507 -0.00478 2.63498 R22 2.68488 -0.00081 0.00000 -0.00032 -0.00066 2.68422 R23 2.67898 0.00002 0.00000 0.00618 0.00619 2.68517 R24 2.09400 -0.00186 0.00000 -0.00771 -0.00771 2.08629 R25 2.06328 0.00034 0.00000 0.00361 0.00361 2.06689 A1 2.07697 0.00014 0.00000 0.00127 0.00097 2.07794 A2 2.02591 0.00014 0.00000 -0.00290 -0.00254 2.02337 A3 1.73688 0.00005 0.00000 0.00036 0.00046 1.73733 A4 2.11195 -0.00032 0.00000 -0.00377 -0.00391 2.10804 A5 1.68417 0.00017 0.00000 0.01143 0.01170 1.69587 A6 1.63792 -0.00013 0.00000 0.00155 0.00114 1.63906 A7 2.09568 0.00004 0.00000 0.00055 0.00044 2.09612 A8 2.07208 -0.00012 0.00000 -0.00257 -0.00235 2.06973 A9 2.08942 0.00008 0.00000 0.00081 0.00066 2.09008 A10 2.09090 -0.00006 0.00000 -0.00072 -0.00084 2.09005 A11 2.06653 0.00014 0.00000 0.00181 0.00201 2.06853 A12 2.09780 -0.00007 0.00000 -0.00069 -0.00078 2.09702 A13 2.07402 0.00012 0.00000 0.00355 0.00330 2.07732 A14 2.10256 -0.00021 0.00000 0.00147 0.00132 2.10388 A15 1.70406 0.00022 0.00000 -0.00312 -0.00282 1.70124 A16 2.02259 0.00012 0.00000 0.00067 0.00099 2.02357 A17 1.73787 -0.00018 0.00000 -0.00298 -0.00290 1.73497 A18 1.65458 -0.00013 0.00000 -0.00717 -0.00756 1.64701 A19 1.96851 0.00017 0.00000 0.00107 0.00095 1.96946 A20 1.92236 -0.00004 0.00000 -0.00029 -0.00025 1.92212 A21 1.88804 -0.00011 0.00000 -0.00140 -0.00136 1.88668 A22 1.93778 -0.00007 0.00000 -0.00101 -0.00092 1.93686 A23 1.90500 -0.00004 0.00000 0.00058 0.00057 1.90557 A24 1.83670 0.00008 0.00000 0.00103 0.00101 1.83771 A25 1.96832 0.00036 0.00000 0.00140 0.00132 1.96964 A26 1.88544 -0.00018 0.00000 -0.00106 -0.00103 1.88441 A27 1.92231 -0.00005 0.00000 0.00128 0.00130 1.92361 A28 1.90671 -0.00013 0.00000 -0.00117 -0.00121 1.90550 A29 1.93642 -0.00013 0.00000 -0.00014 -0.00006 1.93636 A30 1.83937 0.00010 0.00000 -0.00051 -0.00052 1.83885 A31 1.52890 0.00037 0.00000 0.01328 0.01319 1.54209 A32 1.85781 -0.00005 0.00000 0.00807 0.00822 1.86602 A33 1.77383 0.00051 0.00000 0.01418 0.01539 1.78922 A34 2.23168 -0.00026 0.00000 -0.00894 -0.00866 2.22302 A35 2.04835 0.00018 0.00000 -0.01708 -0.01604 2.03231 A36 1.89596 -0.00031 0.00000 0.00774 0.00523 1.90119 A37 1.88019 -0.00020 0.00000 -0.00982 -0.00981 1.87038 A38 1.55841 0.00026 0.00000 -0.00857 -0.00879 1.54963 A39 1.77922 0.00002 0.00000 0.00399 0.00557 1.78479 A40 2.21572 -0.00018 0.00000 0.00324 0.00367 2.21939 A41 1.88909 0.00013 0.00000 0.01433 0.01220 1.90130 A42 2.04005 0.00000 0.00000 -0.00989 -0.00883 2.03122 A43 1.81565 -0.00059 0.00000 0.04079 0.03196 1.84761 A44 1.81990 -0.00049 0.00000 0.03526 0.02737 1.84726 A45 1.84720 0.00243 0.00000 0.03223 0.02551 1.87270 A46 1.92859 -0.00180 0.00000 -0.01663 -0.01497 1.91362 A47 1.91096 0.00003 0.00000 0.00269 0.00434 1.91530 A48 1.92862 -0.00160 0.00000 -0.01556 -0.01392 1.91470 A49 1.91750 -0.00026 0.00000 -0.00490 -0.00331 1.91419 A50 1.92930 0.00124 0.00000 0.00324 0.00307 1.93237 D1 0.08167 0.00017 0.00000 0.01141 0.01139 0.09306 D2 2.97963 0.00012 0.00000 0.00592 0.00578 2.98541 D3 2.81937 0.00008 0.00000 -0.00444 -0.00432 2.81505 D4 -0.56585 0.00003 0.00000 -0.00993 -0.00993 -0.57578 D5 -1.74528 -0.00003 0.00000 0.00376 0.00349 -1.74179 D6 1.15268 -0.00008 0.00000 -0.00173 -0.00212 1.15056 D7 -3.00811 -0.00008 0.00000 -0.00391 -0.00397 -3.01208 D8 -0.83248 -0.00007 0.00000 -0.00466 -0.00467 -0.83715 D9 1.16630 -0.00007 0.00000 -0.00436 -0.00435 1.16194 D10 0.52617 0.00000 0.00000 0.01057 0.01048 0.53665 D11 2.70179 0.00001 0.00000 0.00982 0.00979 2.71158 D12 -1.58261 0.00002 0.00000 0.01012 0.01010 -1.57251 D13 -1.21819 -0.00006 0.00000 -0.00322 -0.00332 -1.22152 D14 0.95743 -0.00005 0.00000 -0.00397 -0.00402 0.95341 D15 2.95621 -0.00005 0.00000 -0.00367 -0.00370 2.95251 D16 0.91615 0.00005 0.00000 0.00444 0.00451 0.92065 D17 -3.11703 -0.00010 0.00000 0.00105 0.00162 -3.11542 D18 -1.13381 -0.00024 0.00000 0.01827 0.01695 -1.11686 D19 3.02662 0.00026 0.00000 0.00886 0.00877 3.03539 D20 -1.00656 0.00010 0.00000 0.00547 0.00588 -1.00068 D21 0.97667 -0.00004 0.00000 0.02269 0.02121 0.99788 D22 -1.13037 -0.00007 0.00000 0.00701 0.00679 -1.12358 D23 1.11964 -0.00023 0.00000 0.00362 0.00390 1.12354 D24 3.10287 -0.00037 0.00000 0.02084 0.01923 3.12210 D25 -2.89976 0.00007 0.00000 0.00789 0.00801 -2.89175 D26 -0.00941 0.00010 0.00000 0.00957 0.00957 0.00017 D27 -0.00091 0.00001 0.00000 0.00239 0.00238 0.00148 D28 2.88945 0.00004 0.00000 0.00407 0.00395 2.89340 D29 -2.99524 -0.00008 0.00000 0.00563 0.00578 -2.98946 D30 0.59266 -0.00018 0.00000 -0.00882 -0.00881 0.58385 D31 -1.15589 -0.00011 0.00000 0.00125 0.00159 -1.15430 D32 -0.10591 -0.00005 0.00000 0.00732 0.00735 -0.09856 D33 -2.80120 -0.00015 0.00000 -0.00713 -0.00724 -2.80844 D34 1.73343 -0.00008 0.00000 0.00294 0.00316 1.73659 D35 -0.57104 0.00006 0.00000 0.00872 0.00879 -0.56225 D36 1.53799 0.00000 0.00000 0.00741 0.00740 1.54538 D37 -2.74471 0.00000 0.00000 0.00689 0.00689 -2.73782 D38 3.00433 -0.00004 0.00000 -0.00602 -0.00594 2.99839 D39 -1.16983 -0.00010 0.00000 -0.00734 -0.00733 -1.17716 D40 0.83066 -0.00010 0.00000 -0.00785 -0.00784 0.82282 D41 1.20531 0.00021 0.00000 0.00092 0.00105 1.20636 D42 -2.96885 0.00015 0.00000 -0.00039 -0.00034 -2.96919 D43 -0.96836 0.00014 0.00000 -0.00091 -0.00084 -0.96920 D44 0.98901 0.00000 0.00000 0.00334 0.00294 0.99195 D45 -3.04543 -0.00014 0.00000 0.00102 0.00118 -3.04424 D46 -0.99704 -0.00009 0.00000 -0.01073 -0.00942 -1.00646 D47 3.10203 0.00013 0.00000 0.00542 0.00487 3.10691 D48 -0.93241 -0.00001 0.00000 0.00310 0.00311 -0.92929 D49 1.11598 0.00005 0.00000 -0.00865 -0.00748 1.10850 D50 -1.13409 0.00019 0.00000 0.00390 0.00364 -1.13045 D51 1.11466 0.00005 0.00000 0.00158 0.00188 1.11654 D52 -3.12014 0.00011 0.00000 -0.01018 -0.00872 -3.12886 D53 0.02531 -0.00005 0.00000 -0.00934 -0.00934 0.01597 D54 -2.07154 0.00004 0.00000 -0.00810 -0.00806 -2.07959 D55 2.19123 0.00006 0.00000 -0.00671 -0.00668 2.18455 D56 -2.14187 -0.00007 0.00000 -0.00899 -0.00902 -2.15089 D57 2.04447 0.00002 0.00000 -0.00775 -0.00773 2.03674 D58 0.02405 0.00004 0.00000 -0.00636 -0.00635 0.01770 D59 2.12438 -0.00010 0.00000 -0.01001 -0.01005 2.11433 D60 0.02754 -0.00002 0.00000 -0.00877 -0.00877 0.01877 D61 -1.99288 0.00001 0.00000 -0.00738 -0.00739 -2.00027 D62 0.01019 0.00002 0.00000 -0.00495 -0.00495 0.00524 D63 -1.78672 -0.00007 0.00000 0.01329 0.01335 -1.77337 D64 1.92158 0.00001 0.00000 0.00162 0.00238 1.92397 D65 1.75605 0.00036 0.00000 0.01573 0.01574 1.77179 D66 -0.04087 0.00027 0.00000 0.03397 0.03404 -0.00683 D67 -2.61575 0.00035 0.00000 0.02230 0.02307 -2.59267 D68 -1.88778 -0.00041 0.00000 -0.02806 -0.02866 -1.91645 D69 2.59849 -0.00050 0.00000 -0.00982 -0.01037 2.58812 D70 0.02361 -0.00042 0.00000 -0.02150 -0.02133 0.00228 D71 -2.28586 0.00164 0.00000 0.12302 0.12400 -2.16186 D72 2.36811 0.00090 0.00000 0.10426 0.10479 2.47290 D73 -0.33131 0.00170 0.00000 0.14112 0.14218 -0.18913 D74 2.27457 -0.00130 0.00000 -0.11277 -0.11351 2.16105 D75 0.29512 -0.00113 0.00000 -0.10894 -0.10968 0.18544 D76 -2.34464 -0.00099 0.00000 -0.12309 -0.12299 -2.46763 D77 0.51289 -0.00168 0.00000 -0.21012 -0.21050 0.30239 D78 -1.57543 -0.00023 0.00000 -0.20161 -0.20061 -1.77603 D79 2.57873 -0.00063 0.00000 -0.19661 -0.19758 2.38115 D80 -0.49920 0.00134 0.00000 0.19793 0.19822 -0.30098 D81 1.58910 -0.00024 0.00000 0.18872 0.18766 1.77676 D82 -2.56068 0.00008 0.00000 0.17918 0.18024 -2.38044 Item Value Threshold Converged? Maximum Force 0.003262 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.358514 0.001800 NO RMS Displacement 0.055370 0.001200 NO Predicted change in Energy=-1.249355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366301 0.849901 0.069712 2 1 0 -1.500579 1.929205 0.017073 3 6 0 -1.690437 0.189194 1.240147 4 1 0 -2.153917 0.730289 2.061217 5 6 0 -1.696550 -1.222635 1.239479 6 1 0 -2.165910 -1.760434 2.059341 7 6 0 -1.377669 -1.883691 0.067481 8 1 0 -1.517565 -2.962255 0.014475 9 6 0 -0.367393 0.258617 -0.902952 10 6 0 -0.365040 -1.298795 -0.895098 11 1 0 -0.549576 0.646391 -1.914299 12 1 0 0.632424 0.622505 -0.628811 13 1 0 0.630537 -1.656722 -0.598587 14 1 0 -0.528151 -1.696726 -1.905588 15 6 0 -3.200977 0.175550 -1.159300 16 1 0 -2.872912 0.833807 -1.951903 17 6 0 -3.197668 -1.208131 -1.161376 18 1 0 -2.870931 -1.859455 -1.960552 19 8 0 -4.267192 0.624078 -0.381259 20 8 0 -4.263703 -1.664343 -0.386964 21 6 0 -5.064154 -0.521703 -0.117347 22 1 0 -5.946770 -0.520621 -0.780553 23 1 0 -5.369388 -0.525416 0.932941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088898 0.000000 3 C 1.382576 2.135322 0.000000 4 H 2.144933 2.458206 1.087085 0.000000 5 C 2.402670 3.386264 1.411842 2.167568 0.000000 6 H 3.378142 4.269305 2.167533 2.490752 1.087060 7 C 2.733616 3.815210 2.402045 3.377934 1.382845 8 H 3.815555 4.891491 3.385821 4.269540 2.135169 9 C 1.514434 2.218428 2.519551 3.492913 2.924171 10 C 2.559351 3.541397 2.920627 4.007126 2.516970 11 H 2.155169 2.506036 3.385428 4.287852 3.841240 12 H 2.129447 2.583473 3.012714 3.874476 3.509868 13 H 3.273705 4.216582 3.489307 4.530514 2.997040 14 H 3.330107 4.217774 3.847499 4.926363 3.388416 15 C 2.308951 2.711183 2.835359 3.431588 3.157905 16 H 2.521322 2.638193 3.464529 4.078333 3.974632 17 C 3.017446 3.756559 3.160946 3.902819 2.831549 18 H 3.704928 4.488074 3.979322 4.836890 3.467695 19 O 2.944408 3.084830 3.075345 3.231547 3.556028 20 O 3.863278 4.551010 3.564378 4.022319 3.070944 21 C 3.948468 4.327134 3.705419 3.844880 3.697707 22 H 4.856127 5.138723 4.764812 4.901648 4.757911 23 H 4.319880 4.672437 3.760282 3.631673 3.750976 6 7 8 9 10 6 H 0.000000 7 C 2.145699 0.000000 8 H 2.458902 1.088890 0.000000 9 C 4.010786 2.559664 3.540986 0.000000 10 C 3.490695 1.514622 2.218724 1.557433 0.000000 11 H 4.918856 3.318810 4.204699 1.098354 2.203763 12 H 4.553595 3.287296 4.229276 1.098728 2.181109 13 H 3.859462 2.127921 2.587393 2.181060 1.098728 14 H 4.290334 2.156301 2.503427 2.203290 1.098201 15 C 3.896029 3.011631 3.749326 2.846369 3.207185 16 H 4.829080 3.701143 4.484830 2.776467 3.457492 17 C 3.426745 2.297579 2.698578 3.198217 2.846561 18 H 4.082450 2.518598 2.636001 3.445642 2.780112 19 O 4.007220 3.852223 4.536391 3.951476 4.380441 20 O 3.224031 2.929817 3.063822 4.375529 3.948595 21 C 3.830436 3.934380 4.307199 4.825520 4.826017 22 H 4.888459 4.842913 5.119717 5.634860 5.636878 23 H 3.613353 4.304389 4.649549 5.385645 5.383618 11 12 13 14 15 11 H 0.000000 12 H 1.746475 0.000000 13 H 2.903117 2.279428 0.000000 14 H 2.343231 2.890663 1.747115 0.000000 15 C 2.796720 3.895658 4.283937 3.347591 0.000000 16 H 2.331187 3.752680 4.506479 3.450166 1.081272 17 C 3.319418 4.278372 3.895269 2.814054 1.383687 18 H 3.416152 4.495238 3.762490 2.349068 2.211828 19 O 4.021366 4.905866 5.407127 4.657267 1.394037 20 O 4.633248 5.409273 4.898819 4.032569 2.260774 21 C 4.997489 5.832822 5.826608 5.015357 2.245719 22 H 5.637109 6.679488 6.677185 5.657770 2.857881 23 H 5.719309 6.307023 6.294802 5.732957 3.093676 16 17 18 19 20 16 H 0.000000 17 C 2.213574 0.000000 18 H 2.693277 1.081509 0.000000 19 O 2.110670 2.260410 3.257552 0.000000 20 O 3.259461 1.394372 2.110464 2.288431 0.000000 21 C 3.162996 2.246096 3.161836 1.420426 1.420930 22 H 3.557406 2.859241 3.556073 2.071413 2.072613 23 H 4.049964 3.093321 4.048981 2.064774 2.064424 21 22 23 21 C 0.000000 22 H 1.104017 0.000000 23 H 1.093749 1.808163 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 -1.112837 -1.367667 0.283923 2 1 0 -0.978526 -2.447009 0.232139 3 6 0 -0.821915 -0.710695 1.465138 4 1 0 -0.383172 -1.254740 2.297768 5 6 0 -0.813906 0.701120 1.468653 6 1 0 -0.367814 1.235959 2.303307 7 6 0 -1.097771 1.365902 0.289778 8 1 0 -0.954960 2.444411 0.243913 9 6 0 -2.082318 -0.772253 -0.715627 10 6 0 -2.082825 0.785132 -0.703426 11 1 0 -1.871387 -1.157454 -1.722359 12 1 0 -3.090151 -1.135494 -0.471637 13 1 0 -3.086107 1.143634 -0.434905 14 1 0 -1.889936 1.185658 -1.707626 15 6 0 0.757619 -0.692474 -0.889433 16 1 0 0.451811 -1.348047 -1.693084 17 6 0 0.756214 0.691211 -0.887679 18 1 0 0.453667 1.345229 -1.694145 19 8 0 1.800214 -1.144683 -0.082066 20 8 0 1.799939 1.143748 -0.081378 21 6 0 2.590709 -0.000772 0.208103 22 1 0 3.492192 -0.001246 -0.429221 23 1 0 2.865348 -0.000429 1.266810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527221 0.9971933 0.9258157 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 648.8373231770 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005403 -0.001388 -0.002092 Ang= 0.68 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) = -500.490573877 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -0.000155136 -0.000131303 0.000088137 2 1 -0.000017854 0.000006316 0.000071765 3 6 0.000019023 -0.000061465 -0.000178663 4 1 0.000017902 -0.000004615 0.000017468 5 6 -0.000123678 0.000097864 -0.000074066 6 1 0.000006571 0.000007003 0.000005595 7 6 0.000089786 0.000057680 0.000163540 8 1 -0.000048209 -0.000006226 0.000021399 9 6 0.000033711 0.000080428 0.000002785 10 6 0.000029918 -0.000062947 -0.000006969 11 1 0.000026651 0.000016323 -0.000020138 12 1 0.000005288 0.000006932 0.000008668 13 1 0.000011668 -0.000006947 -0.000055243 14 1 -0.000031192 -0.000022965 -0.000017936 15 6 -0.001086807 -0.000397066 0.000501880 16 1 0.000018097 -0.000005849 0.000022079 17 6 -0.000762312 0.000373662 0.000233113 18 1 0.000130480 -0.000020718 0.000098417 19 8 0.001196150 0.000038870 0.000122818 20 8 0.000667391 0.000313924 0.000111642 21 6 0.000343955 -0.000278687 -0.001270010 22 1 -0.000631020 -0.000072450 0.000285776 23 1 0.000259617 0.000072235 -0.000132055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270010 RMS 0.000317679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074895 RMS 0.000160622 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 0.00025 0.00189 0.00394 0.00471 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02372 0.02529 0.02833 0.03217 0.03488 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09438 Eigenvalues --- 0.09534 0.10114 0.10657 0.10961 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18599 0.18981 Eigenvalues --- 0.23111 0.25512 0.25758 0.25890 0.28656 Eigenvalues --- 0.29135 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31959 0.32746 0.33963 0.35266 0.35273 Eigenvalues --- 0.35973 0.36065 0.37261 0.38792 0.39083 Eigenvalues --- 0.41527 0.41587 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D76 1 -0.56337 -0.56040 -0.17448 0.17437 0.15719 D72 R18 D30 D4 D35 1 -0.15612 0.12387 0.11786 -0.11741 -0.11224 RFO step: Lambda0=7.481688735D-07 Lambda=-3.21401643D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01194846 RMS(Int)= 0.00009661 Iteration 2 RMS(Cart)= 0.00011136 RMS(Int)= 0.00003492 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 0.00001 0.00000 0.00011 0.00011 2.05783 R2 2.61269 -0.00017 0.00000 0.00155 0.00157 2.61426 R3 2.86187 0.00002 0.00000 0.00135 0.00134 2.86320 R4 4.36328 -0.00004 0.00000 -0.03516 -0.03516 4.32813 R5 2.05429 0.00000 0.00000 -0.00009 -0.00009 2.05421 R6 2.66800 -0.00015 0.00000 -0.00084 -0.00081 2.66719 R7 2.05424 0.00000 0.00000 0.00011 0.00011 2.05436 R8 2.61320 -0.00007 0.00000 -0.00136 -0.00134 2.61186 R9 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R10 2.86222 0.00001 0.00000 -0.00087 -0.00088 2.86134 R11 4.34180 -0.00001 0.00000 0.02767 0.02767 4.36946 R12 2.94312 0.00001 0.00000 0.00043 0.00041 2.94353 R13 2.07559 0.00002 0.00000 -0.00021 -0.00021 2.07538 R14 2.07629 0.00001 0.00000 -0.00018 -0.00018 2.07611 R15 2.07629 0.00000 0.00000 0.00017 0.00017 2.07646 R16 2.07530 0.00003 0.00000 0.00042 0.00042 2.07572 R17 2.04331 -0.00001 0.00000 0.00072 0.00072 2.04403 R18 2.61479 -0.00034 0.00000 -0.00051 -0.00052 2.61427 R19 2.63435 -0.00107 0.00000 0.00022 0.00022 2.63457 R20 2.04376 -0.00002 0.00000 -0.00068 -0.00068 2.04308 R21 2.63498 -0.00085 0.00000 -0.00626 -0.00626 2.62872 R22 2.68422 -0.00001 0.00000 -0.00089 -0.00089 2.68333 R23 2.68517 -0.00035 0.00000 0.00016 0.00016 2.68533 R24 2.08629 0.00033 0.00000 0.00110 0.00110 2.08739 R25 2.06689 -0.00020 0.00000 -0.00050 -0.00050 2.06639 A1 2.07794 -0.00003 0.00000 -0.00151 -0.00154 2.07641 A2 2.02337 -0.00003 0.00000 -0.00030 -0.00031 2.02306 A3 1.73733 0.00001 0.00000 -0.00115 -0.00114 1.73619 A4 2.10804 0.00005 0.00000 -0.00497 -0.00510 2.10294 A5 1.69587 -0.00005 0.00000 0.00788 0.00792 1.70379 A6 1.63906 0.00005 0.00000 0.00974 0.00975 1.64881 A7 2.09612 0.00000 0.00000 0.00130 0.00131 2.09743 A8 2.06973 0.00002 0.00000 -0.00219 -0.00221 2.06752 A9 2.09008 -0.00002 0.00000 0.00055 0.00056 2.09064 A10 2.09005 0.00000 0.00000 -0.00014 -0.00013 2.08993 A11 2.06853 -0.00002 0.00000 0.00181 0.00178 2.07032 A12 2.09702 0.00002 0.00000 -0.00090 -0.00090 2.09612 A13 2.07732 -0.00002 0.00000 0.00033 0.00031 2.07762 A14 2.10388 0.00006 0.00000 0.00516 0.00505 2.10893 A15 1.70124 -0.00008 0.00000 -0.00739 -0.00736 1.69388 A16 2.02357 -0.00003 0.00000 0.00074 0.00073 2.02430 A17 1.73497 0.00001 0.00000 0.00086 0.00087 1.73583 A18 1.64701 0.00003 0.00000 -0.00811 -0.00811 1.63891 A19 1.96946 -0.00004 0.00000 -0.00010 -0.00025 1.96920 A20 1.92212 0.00001 0.00000 0.00095 0.00100 1.92312 A21 1.88668 0.00002 0.00000 -0.00196 -0.00192 1.88476 A22 1.93686 0.00002 0.00000 -0.00054 -0.00050 1.93635 A23 1.90557 0.00001 0.00000 0.00033 0.00038 1.90594 A24 1.83771 -0.00001 0.00000 0.00138 0.00136 1.83907 A25 1.96964 -0.00006 0.00000 -0.00048 -0.00063 1.96902 A26 1.88441 0.00003 0.00000 0.00272 0.00277 1.88717 A27 1.92361 0.00001 0.00000 -0.00117 -0.00113 1.92248 A28 1.90550 0.00002 0.00000 -0.00035 -0.00030 1.90520 A29 1.93636 0.00003 0.00000 0.00071 0.00074 1.93711 A30 1.83885 -0.00002 0.00000 -0.00142 -0.00144 1.83741 A31 1.54209 0.00003 0.00000 0.01080 0.01086 1.55295 A32 1.86602 -0.00001 0.00000 0.00763 0.00759 1.87361 A33 1.78922 -0.00028 0.00000 -0.00280 -0.00277 1.78645 A34 2.22302 -0.00002 0.00000 -0.00621 -0.00630 2.21671 A35 2.03231 -0.00008 0.00000 -0.00174 -0.00178 2.03052 A36 1.90119 0.00021 0.00000 -0.00103 -0.00105 1.90013 A37 1.87038 0.00003 0.00000 -0.00731 -0.00735 1.86303 A38 1.54963 -0.00003 0.00000 -0.01192 -0.01186 1.53776 A39 1.78479 -0.00022 0.00000 -0.00001 0.00003 1.78481 A40 2.21939 0.00004 0.00000 0.00567 0.00555 2.22494 A41 1.90130 0.00009 0.00000 0.00179 0.00174 1.90304 A42 2.03122 -0.00002 0.00000 0.00353 0.00346 2.03469 A43 1.84761 -0.00026 0.00000 -0.00047 -0.00049 1.84712 A44 1.84726 -0.00019 0.00000 -0.00120 -0.00121 1.84605 A45 1.87270 0.00004 0.00000 -0.00003 -0.00005 1.87266 A46 1.91362 0.00043 0.00000 0.00467 0.00467 1.91829 A47 1.91530 -0.00035 0.00000 -0.00199 -0.00199 1.91332 A48 1.91470 0.00032 0.00000 0.00368 0.00367 1.91837 A49 1.91419 -0.00024 0.00000 -0.00369 -0.00369 1.91050 A50 1.93237 -0.00020 0.00000 -0.00255 -0.00255 1.92983 D1 0.09306 -0.00001 0.00000 0.00715 0.00715 0.10021 D2 2.98541 0.00000 0.00000 0.00570 0.00571 2.99111 D3 2.81505 -0.00002 0.00000 -0.01124 -0.01120 2.80385 D4 -0.57578 -0.00002 0.00000 -0.01269 -0.01265 -0.58843 D5 -1.74179 0.00002 0.00000 0.00412 0.00410 -1.73769 D6 1.15056 0.00003 0.00000 0.00266 0.00266 1.15322 D7 -3.01208 -0.00001 0.00000 0.01123 0.01125 -3.00083 D8 -0.83715 -0.00001 0.00000 0.01117 0.01117 -0.82598 D9 1.16194 -0.00002 0.00000 0.01223 0.01225 1.17419 D10 0.53665 0.00000 0.00000 0.02930 0.02930 0.56595 D11 2.71158 0.00000 0.00000 0.02924 0.02922 2.74080 D12 -1.57251 0.00000 0.00000 0.03030 0.03030 -1.54221 D13 -1.22152 0.00002 0.00000 0.01489 0.01492 -1.20660 D14 0.95341 0.00002 0.00000 0.01483 0.01484 0.96825 D15 2.95251 0.00002 0.00000 0.01589 0.01592 2.96843 D16 0.92065 0.00002 0.00000 0.01090 0.01087 0.93152 D17 -3.11542 0.00000 0.00000 0.00983 0.00987 -3.10555 D18 -1.11686 0.00011 0.00000 0.01038 0.01038 -1.10647 D19 3.03539 -0.00002 0.00000 0.01119 0.01115 3.04654 D20 -1.00068 -0.00004 0.00000 0.01012 0.01015 -0.99053 D21 0.99788 0.00007 0.00000 0.01067 0.01066 1.00854 D22 -1.12358 0.00003 0.00000 0.00922 0.00918 -1.11440 D23 1.12354 0.00002 0.00000 0.00815 0.00818 1.13172 D24 3.12210 0.00013 0.00000 0.00870 0.00869 3.13079 D25 -2.89175 0.00000 0.00000 0.00017 0.00016 -2.89159 D26 0.00017 0.00002 0.00000 0.00345 0.00344 0.00361 D27 0.00148 0.00001 0.00000 -0.00117 -0.00117 0.00031 D28 2.89340 0.00003 0.00000 0.00211 0.00212 2.89552 D29 -2.98946 0.00002 0.00000 0.00655 0.00653 -2.98293 D30 0.58385 -0.00001 0.00000 -0.00985 -0.00989 0.57396 D31 -1.15430 -0.00002 0.00000 0.00314 0.00315 -1.15115 D32 -0.09856 0.00003 0.00000 0.00995 0.00994 -0.08862 D33 -2.80844 0.00000 0.00000 -0.00645 -0.00648 -2.81492 D34 1.73659 -0.00001 0.00000 0.00655 0.00657 1.74316 D35 -0.56225 0.00003 0.00000 0.02679 0.02680 -0.53546 D36 1.54538 0.00003 0.00000 0.02791 0.02792 1.57330 D37 -2.73782 0.00003 0.00000 0.02712 0.02714 -2.71067 D38 2.99839 -0.00001 0.00000 0.01101 0.01099 3.00938 D39 -1.17716 0.00000 0.00000 0.01213 0.01211 -1.16505 D40 0.82282 0.00000 0.00000 0.01134 0.01134 0.83417 D41 1.20636 -0.00003 0.00000 0.01409 0.01406 1.22042 D42 -2.96919 -0.00002 0.00000 0.01521 0.01518 -2.95401 D43 -0.96920 -0.00002 0.00000 0.01442 0.01441 -0.95479 D44 0.99195 0.00000 0.00000 0.01029 0.01026 1.00221 D45 -3.04424 0.00004 0.00000 0.01023 0.01026 -3.03399 D46 -1.00646 -0.00001 0.00000 0.01108 0.01109 -0.99537 D47 3.10691 -0.00004 0.00000 0.00883 0.00880 3.11571 D48 -0.92929 0.00000 0.00000 0.00877 0.00880 -0.92050 D49 1.10850 -0.00005 0.00000 0.00962 0.00963 1.11812 D50 -1.13045 -0.00005 0.00000 0.00791 0.00788 -1.12257 D51 1.11654 -0.00002 0.00000 0.00784 0.00788 1.12442 D52 -3.12886 -0.00007 0.00000 0.00870 0.00871 -3.12015 D53 0.01597 -0.00001 0.00000 -0.03399 -0.03398 -0.01802 D54 -2.07959 -0.00003 0.00000 -0.03687 -0.03687 -2.11646 D55 2.18455 -0.00003 0.00000 -0.03535 -0.03537 2.14919 D56 -2.15089 -0.00001 0.00000 -0.03475 -0.03473 -2.18562 D57 2.03674 -0.00002 0.00000 -0.03764 -0.03761 1.99912 D58 0.01770 -0.00002 0.00000 -0.03611 -0.03611 -0.01841 D59 2.11433 -0.00001 0.00000 -0.03631 -0.03632 2.07801 D60 0.01877 -0.00002 0.00000 -0.03920 -0.03920 -0.02043 D61 -2.00027 -0.00002 0.00000 -0.03768 -0.03770 -2.03797 D62 0.00524 0.00001 0.00000 -0.01202 -0.01202 -0.00678 D63 -1.77337 0.00000 0.00000 0.00741 0.00746 -1.76591 D64 1.92397 -0.00018 0.00000 -0.01471 -0.01471 1.90926 D65 1.77179 0.00003 0.00000 0.00599 0.00593 1.77771 D66 -0.00683 0.00002 0.00000 0.02542 0.02541 0.01859 D67 -2.59267 -0.00016 0.00000 0.00330 0.00324 -2.58943 D68 -1.91645 0.00024 0.00000 -0.01198 -0.01198 -1.92843 D69 2.58812 0.00023 0.00000 0.00746 0.00750 2.59563 D70 0.00228 0.00004 0.00000 -0.01466 -0.01467 -0.01239 D71 -2.16186 -0.00015 0.00000 0.00300 0.00303 -2.15883 D72 2.47290 -0.00002 0.00000 -0.00748 -0.00753 2.46538 D73 -0.18913 -0.00021 0.00000 0.00988 0.00987 -0.17926 D74 2.16105 0.00014 0.00000 0.00563 0.00559 2.16665 D75 0.18544 0.00017 0.00000 0.01317 0.01318 0.19862 D76 -2.46763 -0.00001 0.00000 -0.00711 -0.00710 -2.47473 D77 0.30239 0.00032 0.00000 -0.00173 -0.00173 0.30066 D78 -1.77603 -0.00033 0.00000 -0.00871 -0.00872 -1.78475 D79 2.38115 -0.00014 0.00000 -0.00728 -0.00728 2.37387 D80 -0.30098 -0.00030 0.00000 -0.00703 -0.00703 -0.30801 D81 1.77676 0.00042 0.00000 0.00059 0.00060 1.77736 D82 -2.38044 0.00023 0.00000 -0.00258 -0.00258 -2.38303 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.057950 0.001800 NO RMS Displacement 0.011948 0.001200 NO Predicted change in Energy=-1.612117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381418 0.845674 0.064477 2 1 0 -1.520094 1.924468 0.011578 3 6 0 -1.698249 0.186163 1.238564 4 1 0 -2.165897 0.724888 2.058769 5 6 0 -1.692010 -1.225237 1.239954 6 1 0 -2.155366 -1.765832 2.061470 7 6 0 -1.365891 -1.887002 0.071190 8 1 0 -1.502459 -2.966040 0.018992 9 6 0 -0.365873 0.260773 -0.895843 10 6 0 -0.367279 -1.296864 -0.902045 11 1 0 -0.528092 0.657536 -1.906983 12 1 0 0.628759 0.620042 -0.598145 13 1 0 0.632975 -1.659500 -0.627479 14 1 0 -0.548805 -1.686105 -1.913021 15 6 0 -3.194982 0.171794 -1.161310 16 1 0 -2.869164 0.819962 -1.963618 17 6 0 -3.203119 -1.211590 -1.159571 18 1 0 -2.872416 -1.872394 -1.948784 19 8 0 -4.262747 0.629943 -0.390828 20 8 0 -4.263157 -1.658096 -0.377269 21 6 0 -5.062031 -0.511703 -0.118685 22 1 0 -5.949294 -0.515219 -0.776628 23 1 0 -5.363216 -0.507051 0.932494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088957 0.000000 3 C 1.383408 2.135167 0.000000 4 H 2.146439 2.459075 1.087040 0.000000 5 C 2.401434 3.385130 1.411415 2.167490 0.000000 6 H 3.377416 4.268951 2.167121 2.490743 1.087120 7 C 2.732728 3.815054 2.402340 3.378232 1.382135 8 H 3.813907 4.890546 3.385569 4.268933 2.134730 9 C 1.515142 2.218901 2.517238 3.490734 2.920359 10 C 2.559905 3.541282 2.924561 4.011101 2.519563 11 H 2.156436 2.504009 3.389089 4.291170 3.847434 12 H 2.128565 2.586670 2.996117 3.857497 3.488499 13 H 3.288234 4.229531 3.510441 4.553561 3.013544 14 H 3.318681 4.205202 3.841757 4.919653 3.385346 15 C 2.290345 2.693099 2.828393 3.425469 3.158589 16 H 2.515396 2.634638 3.467954 4.084510 3.978869 17 C 3.008193 3.746869 3.157436 3.896600 2.835728 18 H 3.696510 4.481959 3.971840 4.827580 3.461245 19 O 2.925047 3.059390 3.070588 3.225883 3.565085 20 O 3.842971 4.528837 3.548375 4.001425 3.068155 21 C 3.927204 4.300839 3.693802 3.828584 3.702982 22 H 4.839936 5.117729 4.756503 4.887887 4.763948 23 H 4.293953 4.640039 3.742487 3.606802 3.753409 6 7 8 9 10 6 H 0.000000 7 C 2.144567 0.000000 8 H 2.457336 1.088898 0.000000 9 C 4.006883 2.558931 3.541339 0.000000 10 C 3.492793 1.514158 2.218804 1.557651 0.000000 11 H 4.926393 3.330127 4.217710 1.098244 2.203507 12 H 4.529602 3.272905 4.216981 1.098631 2.181508 13 H 3.875125 2.129639 2.585547 2.181093 1.098817 14 H 4.287653 2.155245 2.506066 2.204189 1.098423 15 C 3.901474 3.017163 3.755496 2.842930 3.196886 16 H 4.837062 3.705121 4.486918 2.778363 3.444897 17 C 3.432211 2.312220 2.712812 3.207394 2.848786 18 H 4.075249 2.519945 2.635334 3.455698 2.775358 19 O 4.024246 3.865262 4.551729 3.946765 4.375912 20 O 3.225189 2.940692 3.080454 4.374907 3.947626 21 C 3.843777 3.948285 4.325885 4.822302 4.823985 22 H 4.900278 4.858824 5.139443 5.638349 5.637872 23 H 3.626213 4.315636 4.667607 5.376413 5.380402 11 12 13 14 15 11 H 0.000000 12 H 1.747217 0.000000 13 H 2.890305 2.279735 0.000000 14 H 2.343740 2.904112 1.746405 0.000000 15 C 2.811455 3.890896 4.276900 3.319505 0.000000 16 H 2.347383 3.760312 4.494216 3.415698 1.081655 17 C 3.347840 4.284083 3.898637 2.799685 1.383410 18 H 3.449370 4.504963 3.752191 2.331341 2.214243 19 O 4.030774 4.895907 5.409774 4.634060 1.394154 20 O 4.653267 5.400884 4.902522 4.019420 2.259251 21 C 5.012159 5.822011 5.831758 4.996806 2.245018 22 H 5.660609 6.677683 6.682656 5.641600 2.864647 23 H 5.726895 6.286251 6.302060 5.715390 3.089674 16 17 18 19 20 16 H 0.000000 17 C 2.210254 0.000000 18 H 2.692399 1.081149 0.000000 19 O 2.109940 2.259430 3.259132 0.000000 20 O 3.255840 1.391059 2.109442 2.288080 0.000000 21 C 3.160028 2.242507 3.161512 1.419955 1.421015 22 H 3.560739 2.858855 3.561327 2.074773 2.075744 23 H 4.045828 3.088548 4.045987 2.062758 2.061677 21 22 23 21 C 0.000000 22 H 1.104598 0.000000 23 H 1.093486 1.806835 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 -1.091258 -1.364552 0.294596 2 1 0 -0.947715 -2.443261 0.254500 3 6 0 -0.810460 -0.694540 1.471904 4 1 0 -0.364938 -1.225056 2.309590 5 6 0 -0.821186 0.716797 1.461616 6 1 0 -0.383394 1.265554 2.291697 7 6 0 -1.115586 1.368022 0.278599 8 1 0 -0.980972 2.447061 0.221565 9 6 0 -2.080557 -0.790844 -0.699286 10 6 0 -2.083883 0.766689 -0.718133 11 1 0 -1.888028 -1.195184 -1.702073 12 1 0 -3.082214 -1.151069 -0.427420 13 1 0 -3.092769 1.128136 -0.475432 14 1 0 -1.874537 1.148389 -1.726603 15 6 0 0.754731 -0.694428 -0.883936 16 1 0 0.454204 -1.350134 -1.689982 17 6 0 0.758454 0.688945 -0.893233 18 1 0 0.448542 1.342250 -1.696994 19 8 0 1.801296 -1.142741 -0.079337 20 8 0 1.794104 1.145322 -0.084411 21 6 0 2.588807 0.003759 0.206388 22 1 0 3.494640 0.004981 -0.425754 23 1 0 2.859599 0.008591 1.265803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535683 0.9985823 0.9270140 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 649.1056643348 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005017 -0.000175 -0.002031 Ang= 0.62 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) = -500.490576831 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000240368 -0.000088020 0.000218197 2 1 -0.000079485 -0.000017082 -0.000044188 3 6 -0.000080448 0.000080124 -0.000192398 4 1 -0.000063719 -0.000011737 -0.000029174 5 6 0.000088379 0.000043333 0.000215487 6 1 0.000019590 -0.000006023 0.000002078 7 6 -0.000256507 -0.000129865 -0.000214751 8 1 0.000106820 -0.000021840 0.000068484 9 6 -0.000220236 0.000044500 -0.000013058 10 6 0.000184558 0.000047130 -0.000014696 11 1 -0.000006287 -0.000001372 -0.000012344 12 1 0.000018677 -0.000002000 -0.000006384 13 1 -0.000029587 -0.000010383 0.000007888 14 1 -0.000000604 0.000013058 0.000018046 15 6 -0.000495505 0.000066155 -0.000487043 16 1 0.000096900 0.000033376 0.000082373 17 6 0.000867750 0.000031207 0.000153047 18 1 -0.000065767 0.000048118 -0.000106569 19 8 0.000398052 -0.000032549 0.000102142 20 8 -0.000643482 0.000018676 0.000013188 21 6 -0.000121760 -0.000124715 0.000231269 22 1 0.000070825 -0.000050847 -0.000035673 23 1 -0.000028536 0.000070757 0.000044079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867750 RMS 0.000188536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536267 RMS 0.000068259 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00006 0.00082 0.00282 0.00421 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02370 0.02529 0.02834 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05187 Eigenvalues --- 0.05190 0.05474 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09187 0.09435 Eigenvalues --- 0.09534 0.10067 0.10656 0.10957 0.11803 Eigenvalues --- 0.11868 0.12628 0.14563 0.18597 0.18977 Eigenvalues --- 0.23109 0.25510 0.25736 0.25891 0.28656 Eigenvalues --- 0.29137 0.29884 0.30411 0.31511 0.31910 Eigenvalues --- 0.31950 0.32734 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37217 0.38793 0.39076 Eigenvalues --- 0.41530 0.41575 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D72 1 -0.56234 -0.56104 -0.17544 0.17464 -0.15408 D76 R18 D30 D4 D35 1 0.15378 0.12384 0.11814 -0.11727 -0.11213 RFO step: Lambda0=3.450145922D-09 Lambda=-2.70164821D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01775694 RMS(Int)= 0.00020817 Iteration 2 RMS(Cart)= 0.00025196 RMS(Int)= 0.00006385 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 0.00000 0.00000 -0.00035 -0.00035 2.05748 R2 2.61426 -0.00013 0.00000 -0.00284 -0.00287 2.61139 R3 2.86320 -0.00009 0.00000 -0.00156 -0.00152 2.86168 R4 4.32813 -0.00006 0.00000 0.03157 0.03156 4.35969 R5 2.05421 0.00000 0.00000 0.00023 0.00023 2.05444 R6 2.66719 0.00002 0.00000 0.00016 0.00010 2.66728 R7 2.05436 0.00000 0.00000 -0.00027 -0.00027 2.05409 R8 2.61186 0.00014 0.00000 0.00278 0.00275 2.61460 R9 2.05772 0.00001 0.00000 0.00034 0.00034 2.05805 R10 2.86134 0.00008 0.00000 0.00140 0.00143 2.86278 R11 4.36946 -0.00001 0.00000 -0.03243 -0.03244 4.33702 R12 2.94353 0.00003 0.00000 -0.00005 0.00003 2.94357 R13 2.07538 0.00001 0.00000 -0.00051 -0.00051 2.07487 R14 2.07611 0.00002 0.00000 0.00058 0.00058 2.07669 R15 2.07646 -0.00002 0.00000 -0.00058 -0.00058 2.07588 R16 2.07572 -0.00002 0.00000 0.00042 0.00042 2.07614 R17 2.04403 -0.00001 0.00000 -0.00085 -0.00085 2.04319 R18 2.61427 -0.00003 0.00000 -0.00002 -0.00003 2.61423 R19 2.63457 -0.00011 0.00000 -0.00357 -0.00357 2.63100 R20 2.04308 0.00003 0.00000 0.00085 0.00085 2.04393 R21 2.62872 0.00054 0.00000 0.00631 0.00631 2.63503 R22 2.68333 0.00014 0.00000 0.00244 0.00243 2.68575 R23 2.68533 -0.00006 0.00000 -0.00229 -0.00231 2.68302 R24 2.08739 -0.00003 0.00000 -0.00017 -0.00017 2.08721 R25 2.06639 0.00005 0.00000 0.00020 0.00020 2.06658 A1 2.07641 -0.00001 0.00000 0.00234 0.00228 2.07869 A2 2.02306 0.00000 0.00000 0.00351 0.00361 2.02667 A3 1.73619 -0.00005 0.00000 -0.00553 -0.00551 1.73068 A4 2.10294 0.00004 0.00000 -0.00215 -0.00223 2.10071 A5 1.70379 0.00000 0.00000 -0.00541 -0.00536 1.69844 A6 1.64881 -0.00001 0.00000 0.00224 0.00215 1.65096 A7 2.09743 -0.00002 0.00000 0.00054 0.00056 2.09800 A8 2.06752 0.00005 0.00000 0.00141 0.00135 2.06887 A9 2.09064 -0.00003 0.00000 -0.00059 -0.00057 2.09007 A10 2.08993 0.00003 0.00000 0.00044 0.00046 2.09039 A11 2.07032 -0.00005 0.00000 -0.00140 -0.00147 2.06884 A12 2.09612 0.00001 0.00000 -0.00088 -0.00086 2.09526 A13 2.07762 0.00000 0.00000 -0.00239 -0.00243 2.07519 A14 2.10893 -0.00003 0.00000 0.00245 0.00237 2.11130 A15 1.69388 -0.00002 0.00000 0.00431 0.00437 1.69825 A16 2.02430 0.00002 0.00000 -0.00335 -0.00325 2.02105 A17 1.73583 0.00007 0.00000 0.00616 0.00619 1.74202 A18 1.63891 -0.00001 0.00000 -0.00224 -0.00233 1.63658 A19 1.96920 0.00004 0.00000 0.00083 0.00059 1.96980 A20 1.92312 0.00000 0.00000 0.00292 0.00300 1.92611 A21 1.88476 -0.00002 0.00000 -0.00309 -0.00302 1.88174 A22 1.93635 -0.00001 0.00000 -0.00001 0.00006 1.93641 A23 1.90594 -0.00002 0.00000 -0.00126 -0.00120 1.90475 A24 1.83907 0.00001 0.00000 0.00043 0.00040 1.83947 A25 1.96902 -0.00003 0.00000 -0.00110 -0.00134 1.96768 A26 1.88717 0.00000 0.00000 0.00316 0.00323 1.89041 A27 1.92248 0.00000 0.00000 -0.00286 -0.00279 1.91970 A28 1.90520 0.00002 0.00000 0.00148 0.00155 1.90675 A29 1.93711 0.00001 0.00000 -0.00004 0.00003 1.93713 A30 1.83741 0.00000 0.00000 -0.00044 -0.00047 1.83694 A31 1.55295 -0.00002 0.00000 -0.00748 -0.00737 1.54557 A32 1.87361 -0.00001 0.00000 -0.00876 -0.00884 1.86477 A33 1.78645 -0.00012 0.00000 -0.01175 -0.01171 1.77474 A34 2.21671 0.00004 0.00000 0.00753 0.00732 2.22403 A35 2.03052 0.00001 0.00000 0.00362 0.00343 2.03396 A36 1.90013 0.00003 0.00000 0.00402 0.00398 1.90411 A37 1.86303 0.00003 0.00000 0.00876 0.00868 1.87171 A38 1.53776 0.00005 0.00000 0.00862 0.00872 1.54649 A39 1.78481 0.00007 0.00000 0.00928 0.00932 1.79413 A40 2.22494 -0.00005 0.00000 -0.00634 -0.00656 2.21838 A41 1.90304 -0.00010 0.00000 -0.00456 -0.00457 1.89847 A42 2.03469 0.00007 0.00000 -0.00287 -0.00305 2.03164 A43 1.84712 0.00015 0.00000 -0.00119 -0.00118 1.84594 A44 1.84605 0.00002 0.00000 0.00207 0.00207 1.84812 A45 1.87266 -0.00008 0.00000 -0.00049 -0.00051 1.87214 A46 1.91829 -0.00002 0.00000 -0.00069 -0.00068 1.91761 A47 1.91332 0.00003 0.00000 -0.00207 -0.00206 1.91125 A48 1.91837 -0.00004 0.00000 -0.00103 -0.00102 1.91735 A49 1.91050 0.00009 0.00000 0.00348 0.00349 1.91399 A50 1.92983 0.00003 0.00000 0.00076 0.00076 1.93059 D1 0.10021 -0.00002 0.00000 -0.00948 -0.00948 0.09073 D2 2.99111 -0.00001 0.00000 -0.00352 -0.00351 2.98760 D3 2.80385 0.00004 0.00000 0.00089 0.00093 2.80478 D4 -0.58843 0.00005 0.00000 0.00685 0.00690 -0.58153 D5 -1.73769 0.00004 0.00000 -0.00033 -0.00037 -1.73805 D6 1.15322 0.00005 0.00000 0.00564 0.00560 1.15882 D7 -3.00083 0.00002 0.00000 0.03478 0.03479 -2.96604 D8 -0.82598 0.00004 0.00000 0.03762 0.03761 -0.78837 D9 1.17419 0.00004 0.00000 0.03796 0.03798 1.21217 D10 0.56595 -0.00003 0.00000 0.02494 0.02494 0.59089 D11 2.74080 -0.00002 0.00000 0.02778 0.02776 2.76856 D12 -1.54221 -0.00002 0.00000 0.02812 0.02813 -1.51408 D13 -1.20660 -0.00004 0.00000 0.03036 0.03037 -1.17623 D14 0.96825 -0.00002 0.00000 0.03320 0.03319 1.00144 D15 2.96843 -0.00002 0.00000 0.03354 0.03356 3.00199 D16 0.93152 -0.00001 0.00000 0.01215 0.01213 0.94365 D17 -3.10555 0.00002 0.00000 0.01535 0.01524 -3.09031 D18 -1.10647 0.00000 0.00000 0.01126 0.01127 -1.09521 D19 3.04654 -0.00003 0.00000 0.01168 0.01167 3.05821 D20 -0.99053 0.00000 0.00000 0.01487 0.01478 -0.97576 D21 1.00854 -0.00003 0.00000 0.01079 0.01081 1.01935 D22 -1.11440 0.00000 0.00000 0.00899 0.00890 -1.10550 D23 1.13172 0.00003 0.00000 0.01219 0.01200 1.14372 D24 3.13079 0.00001 0.00000 0.00810 0.00803 3.13882 D25 -2.89159 -0.00003 0.00000 -0.01337 -0.01337 -2.90497 D26 0.00361 -0.00006 0.00000 -0.02179 -0.02179 -0.01818 D27 0.00031 -0.00001 0.00000 -0.00727 -0.00727 -0.00695 D28 2.89552 -0.00005 0.00000 -0.01568 -0.01568 2.87984 D29 -2.98293 -0.00001 0.00000 -0.00409 -0.00410 -2.98703 D30 0.57396 0.00002 0.00000 0.00569 0.00565 0.57961 D31 -1.15115 0.00006 0.00000 0.00512 0.00516 -1.14600 D32 -0.08862 -0.00004 0.00000 -0.01234 -0.01235 -0.10097 D33 -2.81492 -0.00001 0.00000 -0.00256 -0.00260 -2.81752 D34 1.74316 0.00003 0.00000 -0.00313 -0.00309 1.74006 D35 -0.53546 -0.00001 0.00000 0.02596 0.02596 -0.50950 D36 1.57330 0.00001 0.00000 0.02929 0.02928 1.60258 D37 -2.71067 0.00001 0.00000 0.02901 0.02902 -2.68165 D38 3.00938 0.00003 0.00000 0.03529 0.03528 3.04466 D39 -1.16505 0.00005 0.00000 0.03863 0.03860 -1.12644 D40 0.83417 0.00005 0.00000 0.03834 0.03835 0.87252 D41 1.22042 -0.00005 0.00000 0.03010 0.03009 1.25051 D42 -2.95401 -0.00003 0.00000 0.03343 0.03341 -2.92060 D43 -0.95479 -0.00003 0.00000 0.03315 0.03316 -0.92164 D44 1.00221 -0.00001 0.00000 0.01524 0.01533 1.01754 D45 -3.03399 -0.00003 0.00000 0.01334 0.01335 -3.02064 D46 -0.99537 0.00006 0.00000 0.01302 0.01301 -0.98236 D47 3.11571 0.00000 0.00000 0.01542 0.01552 3.13123 D48 -0.92050 -0.00003 0.00000 0.01352 0.01355 -0.90695 D49 1.11812 0.00006 0.00000 0.01321 0.01321 1.13133 D50 -1.12257 0.00003 0.00000 0.01249 0.01266 -1.10991 D51 1.12442 0.00001 0.00000 0.01059 0.01069 1.13510 D52 -3.12015 0.00010 0.00000 0.01027 0.01034 -3.10981 D53 -0.01802 0.00003 0.00000 -0.03776 -0.03775 -0.05577 D54 -2.11646 0.00003 0.00000 -0.04206 -0.04204 -2.15850 D55 2.14919 0.00001 0.00000 -0.04238 -0.04240 2.10678 D56 -2.18562 0.00001 0.00000 -0.04222 -0.04220 -2.22781 D57 1.99912 0.00001 0.00000 -0.04652 -0.04649 1.95264 D58 -0.01841 -0.00001 0.00000 -0.04685 -0.04685 -0.06526 D59 2.07801 0.00002 0.00000 -0.04199 -0.04201 2.03601 D60 -0.02043 0.00002 0.00000 -0.04630 -0.04630 -0.06673 D61 -2.03797 0.00000 0.00000 -0.04662 -0.04666 -2.08463 D62 -0.00678 -0.00002 0.00000 -0.01767 -0.01767 -0.02445 D63 -1.76591 -0.00010 0.00000 -0.03369 -0.03358 -1.79949 D64 1.90926 0.00004 0.00000 -0.00489 -0.00488 1.90438 D65 1.77771 -0.00005 0.00000 -0.03142 -0.03153 1.74619 D66 0.01859 -0.00012 0.00000 -0.04744 -0.04744 -0.02885 D67 -2.58943 0.00001 0.00000 -0.01863 -0.01874 -2.60817 D68 -1.92843 0.00011 0.00000 -0.00179 -0.00180 -1.93023 D69 2.59563 0.00004 0.00000 -0.01780 -0.01771 2.57792 D70 -0.01239 0.00017 0.00000 0.01100 0.01099 -0.00140 D71 -2.15883 -0.00004 0.00000 0.00489 0.00493 -2.15390 D72 2.46538 0.00004 0.00000 0.01858 0.01855 2.48393 D73 -0.17926 -0.00011 0.00000 -0.00890 -0.00893 -0.18819 D74 2.16665 -0.00012 0.00000 0.00451 0.00445 2.17109 D75 0.19862 -0.00015 0.00000 -0.00793 -0.00790 0.19071 D76 -2.47473 0.00000 0.00000 0.01846 0.01848 -2.45625 D77 0.30066 0.00002 0.00000 0.00385 0.00386 0.30452 D78 -1.78475 0.00013 0.00000 0.00576 0.00577 -1.77898 D79 2.37387 0.00009 0.00000 0.00660 0.00659 2.38046 D80 -0.30801 0.00012 0.00000 0.00228 0.00228 -0.30572 D81 1.77736 0.00002 0.00000 0.00059 0.00059 1.77795 D82 -2.38303 0.00009 0.00000 0.00312 0.00312 -2.37990 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.080827 0.001800 NO RMS Displacement 0.017755 0.001200 NO Predicted change in Energy=-1.418366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381186 0.849570 0.067400 2 1 0 -1.531329 1.926358 0.008999 3 6 0 -1.705251 0.188255 1.236700 4 1 0 -2.182351 0.723741 2.053737 5 6 0 -1.686631 -1.223083 1.240552 6 1 0 -2.143627 -1.766631 2.063492 7 6 0 -1.366022 -1.883071 0.067546 8 1 0 -1.490477 -2.964006 0.020901 9 6 0 -0.355858 0.266917 -0.882567 10 6 0 -0.377213 -1.290263 -0.915209 11 1 0 -0.488992 0.682538 -1.890081 12 1 0 0.636752 0.606772 -0.555630 13 1 0 0.623521 -1.671383 -0.670251 14 1 0 -0.587152 -1.659801 -1.928316 15 6 0 -3.198031 0.157495 -1.174605 16 1 0 -2.859454 0.798767 -1.976568 17 6 0 -3.198779 -1.225630 -1.147376 18 1 0 -2.882342 -1.893952 -1.936727 19 8 0 -4.260018 0.628782 -0.407481 20 8 0 -4.263852 -1.658386 -0.358268 21 6 0 -5.061144 -0.508639 -0.116976 22 1 0 -5.947497 -0.521737 -0.775869 23 1 0 -5.362890 -0.484003 0.933872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 C 1.381889 2.135064 0.000000 4 H 2.145514 2.459892 1.087161 0.000000 5 C 2.401139 3.385235 1.411466 2.167287 0.000000 6 H 3.377899 4.270130 2.167334 2.490692 1.086977 7 C 2.732683 3.813463 2.402580 3.377399 1.383589 8 H 3.815425 4.890549 3.385417 4.267387 2.134676 9 C 1.514338 2.220442 2.513631 3.488072 2.915251 10 C 2.559759 3.540168 2.929234 4.016139 2.523171 11 H 2.157694 2.498011 3.391219 4.292187 3.855722 12 H 2.125839 2.600133 2.978688 3.843153 3.460166 13 H 3.304267 4.248352 3.538064 4.585809 3.031326 14 H 3.303076 4.183921 3.831812 4.907411 3.382499 15 C 2.307048 2.703273 2.836147 3.431389 3.165961 16 H 2.523026 2.641562 3.468429 4.087475 3.976588 17 C 3.014262 3.748682 3.148573 3.883336 2.826447 18 H 3.714418 4.495091 3.973885 4.823495 3.460476 19 O 2.926078 3.050065 3.069890 3.222314 3.573197 20 O 3.844581 4.522384 3.535597 3.978058 3.063950 21 C 3.926935 4.290066 3.685121 3.810276 3.706839 22 H 4.841775 5.109963 4.748807 4.871777 4.765798 23 H 4.287558 4.620182 3.731213 3.581699 3.762336 6 7 8 9 10 6 H 0.000000 7 C 2.145234 0.000000 8 H 2.456113 1.089076 0.000000 9 C 4.001337 2.558436 3.541537 0.000000 10 C 3.495683 1.514916 2.217448 1.557669 0.000000 11 H 4.936293 3.344224 4.236993 1.097976 2.203364 12 H 4.497037 3.255575 4.196183 1.098937 2.180863 13 H 3.890954 2.132471 2.572460 2.182033 1.098510 14 H 4.285855 2.154055 2.513244 2.204389 1.098644 15 C 3.911432 3.010499 3.753498 2.859232 3.181242 16 H 4.838983 3.687953 4.474644 2.783468 3.413509 17 C 3.422821 2.295052 2.702799 3.221804 2.831839 18 H 4.069848 2.513256 2.629565 3.487654 2.771933 19 O 4.040151 3.861382 4.556533 3.949572 4.360813 20 O 3.220558 2.937554 3.088693 4.387950 3.943560 21 C 3.853426 3.946776 4.335609 4.829838 4.815321 22 H 4.907256 4.853298 5.144371 5.647990 5.624777 23 H 3.644836 4.322368 4.688231 5.379005 5.378301 11 12 13 14 15 11 H 0.000000 12 H 1.747513 0.000000 13 H 2.875172 2.281075 0.000000 14 H 2.344706 2.918828 1.746021 0.000000 15 C 2.850696 3.910312 4.266547 3.269149 0.000000 16 H 2.374885 3.778807 4.465335 3.348169 1.081207 17 C 3.396419 4.291755 3.877670 2.760248 1.383393 18 H 3.516902 4.532667 3.734243 2.307119 2.211091 19 O 4.052361 4.899060 5.404512 4.586992 1.392267 20 O 4.698505 5.402390 4.897338 3.997897 2.258275 21 C 5.046521 5.822592 5.828679 4.962130 2.243547 22 H 5.699739 6.683890 6.671665 5.599699 2.860054 23 H 5.752426 6.277269 6.310324 5.690544 3.089305 16 17 18 19 20 16 H 0.000000 17 C 2.213794 0.000000 18 H 2.693110 1.081601 0.000000 19 O 2.110097 2.261087 3.255882 0.000000 20 O 3.260189 1.394400 2.110828 2.287701 0.000000 21 C 3.164622 2.245930 3.158760 1.421240 1.419794 22 H 3.566710 2.861631 3.553272 2.075329 2.073891 23 H 4.047635 3.092729 4.047395 2.062485 2.063173 21 22 23 21 C 0.000000 22 H 1.104506 0.000000 23 H 1.093590 1.807319 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 -1.095344 -1.365085 0.298748 2 1 0 -0.943513 -2.442285 0.253890 3 6 0 -0.804414 -0.693607 1.470966 4 1 0 -0.350473 -1.221869 2.305708 5 6 0 -0.823270 0.717706 1.462118 6 1 0 -0.389693 1.268481 2.292887 7 6 0 -1.110766 1.367451 0.274896 8 1 0 -0.985148 2.447986 0.222454 9 6 0 -2.093556 -0.790989 -0.684718 10 6 0 -2.071437 0.765860 -0.730176 11 1 0 -1.932049 -1.215233 -1.684459 12 1 0 -3.094951 -1.128347 -0.382956 13 1 0 -3.078711 1.148739 -0.516804 14 1 0 -1.833073 1.126722 -1.740116 15 6 0 0.755706 -0.683127 -0.897502 16 1 0 0.439919 -1.331402 -1.703125 17 6 0 0.755556 0.700181 -0.882194 18 1 0 0.461421 1.361567 -1.685882 19 8 0 1.795703 -1.147426 -0.096727 20 8 0 1.797933 1.140082 -0.067156 21 6 0 2.588219 -0.007273 0.206410 22 1 0 3.492783 0.000444 -0.427339 23 1 0 2.860240 -0.022748 1.265515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537996 0.9990630 0.9275000 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 649.1580646469 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000941 -0.000245 0.001130 Ang= -0.17 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) = -500.490545505 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000080634 0.000128904 -0.000412043 2 1 0.000157422 0.000043515 0.000086571 3 6 -0.000110223 -0.000129315 0.000453852 4 1 0.000013692 -0.000024674 -0.000016866 5 6 0.000039571 -0.000113672 -0.000480772 6 1 0.000024948 -0.000027263 0.000040204 7 6 0.000157114 0.000023337 0.000427417 8 1 -0.000181220 0.000041443 -0.000090945 9 6 0.000241454 -0.000076993 0.000034353 10 6 -0.000201590 0.000125410 -0.000033310 11 1 -0.000144773 -0.000028234 -0.000026524 12 1 0.000010879 -0.000000696 -0.000147984 13 1 0.000030311 0.000060642 0.000170685 14 1 0.000142905 0.000002431 -0.000010928 15 6 0.000763702 0.000028788 0.000480938 16 1 -0.000220825 -0.000055781 -0.000126462 17 6 -0.001315772 0.000013036 -0.000112952 18 1 0.000191443 -0.000056995 0.000151912 19 8 -0.000452998 -0.000124108 -0.000082433 20 8 0.000784475 -0.000157927 -0.000080577 21 6 0.000177308 0.000344740 -0.000252082 22 1 -0.000078569 0.000124427 0.000057270 23 1 0.000051381 -0.000141015 -0.000029326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315772 RMS 0.000269481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660007 RMS 0.000095069 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 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00006 0.00076 0.00326 0.00469 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02375 0.02529 0.02834 0.03217 0.03518 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05190 0.05474 0.07199 0.07201 0.07503 Eigenvalues --- 0.07547 0.07938 0.08524 0.09186 0.09446 Eigenvalues --- 0.09537 0.10067 0.10656 0.10962 0.11801 Eigenvalues --- 0.11867 0.12631 0.14563 0.18590 0.18977 Eigenvalues --- 0.23108 0.25508 0.25736 0.25884 0.28653 Eigenvalues --- 0.29157 0.29884 0.30411 0.31511 0.31909 Eigenvalues --- 0.31949 0.32734 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37227 0.38793 0.39078 Eigenvalues --- 0.41546 0.41572 0.43839 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D76 1 -0.56211 -0.56113 0.17551 -0.17478 0.15361 D72 R18 D30 D4 D35 1 -0.15348 0.12382 0.11839 -0.11707 -0.11260 RFO step: Lambda0=6.050173313D-08 Lambda=-1.42839534D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08587547 RMS(Int)= 0.00797970 Iteration 2 RMS(Cart)= 0.00795740 RMS(Int)= 0.00129280 Iteration 3 RMS(Cart)= 0.00006914 RMS(Int)= 0.00129110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00002 0.00000 0.00023 0.00023 2.05771 R2 2.61139 0.00036 0.00000 -0.00424 -0.00383 2.60756 R3 2.86168 0.00006 0.00000 -0.00212 -0.00225 2.85944 R4 4.35969 0.00003 0.00000 0.09691 0.09684 4.45652 R5 2.05444 -0.00003 0.00000 0.00071 0.00071 2.05515 R6 2.66728 0.00001 0.00000 0.00008 0.00086 2.66815 R7 2.05409 0.00003 0.00000 -0.00014 -0.00014 2.05395 R8 2.61460 -0.00035 0.00000 0.00418 0.00452 2.61913 R9 2.05805 -0.00002 0.00000 -0.00023 -0.00023 2.05783 R10 2.86278 0.00002 0.00000 0.00175 0.00164 2.86442 R11 4.33702 0.00006 0.00000 -0.08021 -0.08042 4.25660 R12 2.94357 -0.00013 0.00000 0.00115 0.00085 2.94441 R13 2.07487 0.00003 0.00000 0.00179 0.00179 2.07666 R14 2.07669 -0.00003 0.00000 0.00016 0.00016 2.07685 R15 2.07588 0.00005 0.00000 -0.00024 -0.00024 2.07565 R16 2.07614 -0.00002 0.00000 -0.00168 -0.00168 2.07446 R17 2.04319 -0.00001 0.00000 -0.00188 -0.00188 2.04131 R18 2.61423 0.00003 0.00000 -0.00090 -0.00207 2.61216 R19 2.63100 0.00007 0.00000 -0.01602 -0.01586 2.61514 R20 2.04393 -0.00002 0.00000 0.00090 0.00090 2.04483 R21 2.63503 -0.00066 0.00000 0.00918 0.00855 2.64358 R22 2.68575 -0.00028 0.00000 0.01032 0.01117 2.69693 R23 2.68302 0.00017 0.00000 -0.00551 -0.00523 2.67779 R24 2.08721 0.00003 0.00000 -0.00231 -0.00231 2.08491 R25 2.06658 -0.00005 0.00000 0.00203 0.00203 2.06862 A1 2.07869 0.00002 0.00000 0.00027 0.00044 2.07913 A2 2.02667 -0.00001 0.00000 -0.00513 -0.00395 2.02272 A3 1.73068 0.00006 0.00000 0.01522 0.01569 1.74637 A4 2.10071 -0.00003 0.00000 0.02503 0.02233 2.12305 A5 1.69844 -0.00006 0.00000 -0.02151 -0.02068 1.67776 A6 1.65096 0.00005 0.00000 -0.04162 -0.04243 1.60853 A7 2.09800 0.00007 0.00000 -0.00655 -0.00594 2.09205 A8 2.06887 -0.00012 0.00000 0.00810 0.00685 2.07571 A9 2.09007 0.00005 0.00000 -0.00118 -0.00053 2.08954 A10 2.09039 -0.00005 0.00000 0.00159 0.00227 2.09266 A11 2.06884 0.00011 0.00000 -0.00725 -0.00858 2.06027 A12 2.09526 -0.00006 0.00000 0.00642 0.00705 2.10231 A13 2.07519 0.00000 0.00000 0.00034 0.00044 2.07563 A14 2.11130 -0.00001 0.00000 -0.02379 -0.02654 2.08476 A15 1.69825 0.00001 0.00000 0.03236 0.03309 1.73133 A16 2.02105 0.00003 0.00000 0.00220 0.00334 2.02439 A17 1.74202 -0.00008 0.00000 -0.01830 -0.01778 1.72424 A18 1.63658 0.00002 0.00000 0.03612 0.03544 1.67201 A19 1.96980 -0.00008 0.00000 0.00241 -0.00401 1.96579 A20 1.92611 0.00001 0.00000 -0.00842 -0.00640 1.91971 A21 1.88174 0.00006 0.00000 0.01056 0.01253 1.89426 A22 1.93641 0.00003 0.00000 0.00183 0.00348 1.93989 A23 1.90475 0.00000 0.00000 -0.00004 0.00211 1.90686 A24 1.83947 -0.00001 0.00000 -0.00656 -0.00753 1.83194 A25 1.96768 0.00012 0.00000 0.00383 -0.00285 1.96483 A26 1.89041 -0.00005 0.00000 -0.01303 -0.01116 1.87925 A27 1.91970 0.00001 0.00000 0.00654 0.00879 1.92849 A28 1.90675 -0.00005 0.00000 -0.00132 0.00077 1.90752 A29 1.93713 -0.00007 0.00000 -0.00253 -0.00070 1.93643 A30 1.83694 0.00003 0.00000 0.00628 0.00528 1.84222 A31 1.54557 0.00004 0.00000 -0.04499 -0.04376 1.50181 A32 1.86477 0.00005 0.00000 -0.02273 -0.02542 1.83935 A33 1.77474 0.00009 0.00000 0.03508 0.03714 1.81187 A34 2.22403 -0.00003 0.00000 0.01204 0.01092 2.23495 A35 2.03396 0.00001 0.00000 0.00028 0.00091 2.03487 A36 1.90411 -0.00006 0.00000 0.00792 0.00743 1.91154 A37 1.87171 -0.00006 0.00000 0.02410 0.02182 1.89353 A38 1.54649 -0.00003 0.00000 0.03844 0.03947 1.58596 A39 1.79413 -0.00012 0.00000 -0.01028 -0.00832 1.78582 A40 2.21838 0.00001 0.00000 -0.01514 -0.01599 2.20239 A41 1.89847 0.00017 0.00000 0.00018 -0.00111 1.89736 A42 2.03164 -0.00007 0.00000 -0.01655 -0.01630 2.01534 A43 1.84594 -0.00013 0.00000 0.01183 0.00894 1.85488 A44 1.84812 -0.00009 0.00000 0.01716 0.01238 1.86049 A45 1.87214 0.00011 0.00000 0.00818 0.00599 1.87814 A46 1.91761 -0.00005 0.00000 -0.00123 -0.00048 1.91713 A47 1.91125 0.00002 0.00000 -0.00811 -0.00781 1.90344 A48 1.91735 0.00011 0.00000 -0.00286 -0.00222 1.91513 A49 1.91399 -0.00016 0.00000 0.00840 0.00884 1.92283 A50 1.93059 -0.00003 0.00000 -0.00401 -0.00406 1.92652 D1 0.09073 0.00004 0.00000 -0.02255 -0.02239 0.06833 D2 2.98760 0.00003 0.00000 -0.02099 -0.02071 2.96689 D3 2.80478 -0.00002 0.00000 0.02921 0.03020 2.83498 D4 -0.58153 -0.00002 0.00000 0.03077 0.03188 -0.54965 D5 -1.73805 -0.00001 0.00000 -0.02746 -0.02840 -1.76645 D6 1.15882 -0.00001 0.00000 -0.02589 -0.02672 1.13211 D7 -2.96604 -0.00007 0.00000 -0.11096 -0.11038 -3.07642 D8 -0.78837 -0.00009 0.00000 -0.11326 -0.11367 -0.90204 D9 1.21217 -0.00006 0.00000 -0.11960 -0.11907 1.09310 D10 0.59089 -0.00003 0.00000 -0.16223 -0.16215 0.42874 D11 2.76856 -0.00005 0.00000 -0.16453 -0.16544 2.60312 D12 -1.51408 -0.00002 0.00000 -0.17087 -0.17084 -1.68492 D13 -1.17623 0.00002 0.00000 -0.11639 -0.11513 -1.29136 D14 1.00144 0.00000 0.00000 -0.11868 -0.11842 0.88302 D15 3.00199 0.00003 0.00000 -0.12502 -0.12382 2.87816 D16 0.94365 0.00000 0.00000 -0.07470 -0.07535 0.86830 D17 -3.09031 -0.00001 0.00000 -0.08325 -0.08271 3.11016 D18 -1.09521 -0.00002 0.00000 -0.06782 -0.06850 -1.16371 D19 3.05821 0.00003 0.00000 -0.07637 -0.07669 2.98152 D20 -0.97576 0.00001 0.00000 -0.08492 -0.08404 -1.05980 D21 1.01935 0.00000 0.00000 -0.06949 -0.06984 0.94951 D22 -1.10550 0.00000 0.00000 -0.06279 -0.06435 -1.16985 D23 1.14372 -0.00001 0.00000 -0.07134 -0.07170 1.07201 D24 3.13882 -0.00003 0.00000 -0.05590 -0.05750 3.08132 D25 -2.90497 -0.00001 0.00000 0.02494 0.02483 -2.88014 D26 -0.01818 0.00003 0.00000 0.02915 0.02910 0.01093 D27 -0.00695 -0.00002 0.00000 0.02571 0.02573 0.01878 D28 2.87984 0.00002 0.00000 0.02993 0.03000 2.90984 D29 -2.98703 0.00002 0.00000 -0.01894 -0.01915 -3.00618 D30 0.57961 -0.00003 0.00000 0.03717 0.03598 0.61558 D31 -1.14600 -0.00006 0.00000 -0.02071 -0.01974 -1.16574 D32 -0.10097 0.00006 0.00000 -0.01544 -0.01559 -0.11655 D33 -2.81752 0.00001 0.00000 0.04066 0.03954 -2.77798 D34 1.74006 -0.00002 0.00000 -0.01721 -0.01618 1.72389 D35 -0.50950 -0.00003 0.00000 -0.16708 -0.16679 -0.67629 D36 1.60258 -0.00005 0.00000 -0.17526 -0.17518 1.42739 D37 -2.68165 -0.00003 0.00000 -0.17152 -0.17047 -2.85212 D38 3.04466 -0.00007 0.00000 -0.11245 -0.11283 2.93183 D39 -1.12644 -0.00009 0.00000 -0.12063 -0.12123 -1.24767 D40 0.87252 -0.00007 0.00000 -0.11688 -0.11651 0.75600 D41 1.25051 0.00000 0.00000 -0.11069 -0.11173 1.13878 D42 -2.92060 -0.00002 0.00000 -0.11887 -0.12013 -3.04072 D43 -0.92164 0.00000 0.00000 -0.11513 -0.11541 -1.03705 D44 1.01754 0.00005 0.00000 -0.08930 -0.09002 0.92752 D45 -3.02064 0.00003 0.00000 -0.08574 -0.08562 -3.10626 D46 -0.98236 -0.00006 0.00000 -0.09436 -0.09355 -1.07591 D47 3.13123 0.00003 0.00000 -0.08456 -0.08509 3.04614 D48 -0.90695 0.00001 0.00000 -0.08100 -0.08069 -0.98763 D49 1.13133 -0.00008 0.00000 -0.08962 -0.08862 1.04271 D50 -1.10991 0.00005 0.00000 -0.07704 -0.07677 -1.18668 D51 1.13510 0.00003 0.00000 -0.07348 -0.07237 1.06273 D52 -3.10981 -0.00006 0.00000 -0.08211 -0.08030 3.09308 D53 -0.05577 0.00002 0.00000 0.21287 0.21261 0.15684 D54 -2.15850 0.00003 0.00000 0.22778 0.22799 -1.93051 D55 2.10678 0.00006 0.00000 0.22238 0.22152 2.32830 D56 -2.22781 0.00005 0.00000 0.22077 0.22139 -2.00643 D57 1.95264 0.00006 0.00000 0.23568 0.23677 2.18940 D58 -0.06526 0.00009 0.00000 0.23029 0.23030 0.16504 D59 2.03601 0.00004 0.00000 0.22771 0.22729 2.26329 D60 -0.06673 0.00006 0.00000 0.24262 0.24267 0.17594 D61 -2.08463 0.00009 0.00000 0.23723 0.23620 -1.84843 D62 -0.02445 0.00003 0.00000 0.10121 0.10100 0.07654 D63 -1.79949 0.00013 0.00000 0.03671 0.03760 -1.76189 D64 1.90438 -0.00006 0.00000 0.10100 0.10139 2.00577 D65 1.74619 0.00011 0.00000 0.02728 0.02611 1.77230 D66 -0.02885 0.00021 0.00000 -0.03723 -0.03729 -0.06614 D67 -2.60817 0.00002 0.00000 0.02707 0.02651 -2.58166 D68 -1.93023 -0.00007 0.00000 0.06822 0.06738 -1.86285 D69 2.57792 0.00003 0.00000 0.00371 0.00398 2.58190 D70 -0.00140 -0.00016 0.00000 0.06801 0.06778 0.06638 D71 -2.15390 0.00003 0.00000 0.02840 0.03011 -2.12379 D72 2.48393 -0.00007 0.00000 0.06170 0.06097 2.54490 D73 -0.18819 0.00010 0.00000 0.02203 0.02184 -0.16635 D74 2.17109 0.00006 0.00000 -0.10573 -0.10792 2.06318 D75 0.19071 0.00013 0.00000 -0.12815 -0.12816 0.06255 D76 -2.45625 -0.00006 0.00000 -0.07137 -0.07144 -2.52769 D77 0.30452 -0.00002 0.00000 -0.10179 -0.10155 0.20297 D78 -1.77898 -0.00019 0.00000 -0.10249 -0.10215 -1.88113 D79 2.38046 -0.00014 0.00000 -0.09151 -0.09186 2.28860 D80 -0.30572 -0.00010 0.00000 0.14251 0.14204 -0.16368 D81 1.77795 -0.00003 0.00000 0.14426 0.14376 1.92170 D82 -2.37990 -0.00010 0.00000 0.14285 0.14298 -2.23692 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.408906 0.001800 NO RMS Displacement 0.088866 0.001200 NO Predicted change in Energy=-1.513116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326324 0.860351 0.077959 2 1 0 -1.432635 1.942889 0.027974 3 6 0 -1.677214 0.203986 1.239888 4 1 0 -2.113504 0.760899 2.065865 5 6 0 -1.742936 -1.206396 1.234428 6 1 0 -2.243785 -1.728610 2.045479 7 6 0 -1.436470 -1.868457 0.055997 8 1 0 -1.604612 -2.942698 -0.003654 9 6 0 -0.380335 0.242126 -0.928283 10 6 0 -0.356052 -1.313886 -0.851060 11 1 0 -0.632973 0.584896 -1.941353 12 1 0 0.630797 0.630100 -0.741373 13 1 0 0.613867 -1.642434 -0.453867 14 1 0 -0.429648 -1.757755 -1.852374 15 6 0 -3.219897 0.202680 -1.164372 16 1 0 -2.880162 0.904207 -1.912238 17 6 0 -3.169740 -1.178077 -1.206101 18 1 0 -2.825882 -1.780084 -2.036909 19 8 0 -4.286159 0.603184 -0.378377 20 8 0 -4.269316 -1.688383 -0.507884 21 6 0 -5.045886 -0.573634 -0.105095 22 1 0 -5.989562 -0.551233 -0.676246 23 1 0 -5.251394 -0.625059 0.968876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088893 0.000000 3 C 1.379862 2.133621 0.000000 4 H 2.140400 2.452281 1.087538 0.000000 5 C 2.404668 3.386711 1.411923 2.167685 0.000000 6 H 3.378697 4.267106 2.169080 2.492999 1.086905 7 C 2.731119 3.811451 2.398870 3.378085 1.385982 8 H 3.814090 4.888715 3.384270 4.272997 2.136990 9 C 1.513150 2.216835 2.526721 3.498275 2.938064 10 C 2.555741 3.540948 2.901977 3.987709 2.506843 11 H 2.152727 2.522272 3.369841 4.275599 3.811342 12 H 2.134161 2.563798 3.071463 3.927962 3.593204 13 H 3.211093 4.156307 3.395162 4.423077 2.931721 14 H 3.374121 4.270416 3.868712 4.952937 3.399569 15 C 2.358291 2.764837 2.856631 3.459790 3.149786 16 H 2.525316 2.634125 3.445765 4.053838 3.955936 17 C 3.033510 3.779008 3.181288 3.947280 2.827145 18 H 3.700438 4.479443 3.999172 4.878200 3.493356 19 O 3.005828 3.178448 3.095923 3.274084 3.513361 20 O 3.937062 4.638969 3.654417 4.155802 3.106535 21 C 3.990609 4.405244 3.709666 3.884959 3.619970 22 H 4.930231 5.242342 4.778940 4.925919 4.702525 23 H 4.290262 4.697081 3.679066 3.601474 3.566195 6 7 8 9 10 6 H 0.000000 7 C 2.151594 0.000000 8 H 2.466069 1.088955 0.000000 9 C 4.024862 2.557106 3.535095 0.000000 10 C 3.482165 1.515785 2.220366 1.558117 0.000000 11 H 4.882813 3.264040 4.140371 1.098921 2.206988 12 H 4.646857 3.339488 4.278571 1.099021 2.182885 13 H 3.797411 2.124836 2.610560 2.182906 1.098385 14 H 4.299442 2.160515 2.490461 2.203610 1.097755 15 C 3.871152 2.993246 3.721534 2.849633 3.255725 16 H 4.795855 3.694030 4.479776 2.766885 3.523800 17 C 3.425383 2.252496 2.647525 3.142442 2.839250 18 H 4.124000 2.513669 2.641457 3.361412 2.779144 19 O 3.934925 3.797159 4.461434 3.960836 4.398219 20 O 3.259457 2.894029 2.988010 4.362084 3.946094 21 C 3.716276 3.838020 4.179129 4.807335 4.806140 22 H 4.777536 4.796030 5.039769 5.670659 5.687586 23 H 3.379735 4.114976 4.429027 5.298909 5.267924 11 12 13 14 15 11 H 0.000000 12 H 1.743304 0.000000 13 H 2.954357 2.290712 0.000000 14 H 2.353140 2.839140 1.748727 0.000000 15 C 2.727997 3.897366 4.313585 3.478813 0.000000 16 H 2.269948 3.711184 4.562945 3.618651 1.080215 17 C 3.175509 4.234331 3.885507 2.874334 1.382298 18 H 3.226626 4.408632 3.789043 2.403433 2.201800 19 O 3.973537 4.930411 5.390618 4.755983 1.383874 20 O 4.521683 5.425955 4.883698 4.068847 2.260171 21 C 4.918113 5.837684 5.770336 5.075902 2.249214 22 H 5.619994 6.725246 6.696674 5.809614 2.911648 23 H 5.591354 6.253043 6.120501 5.700148 3.059882 16 17 18 19 20 16 H 0.000000 17 C 2.217745 0.000000 18 H 2.687733 1.082078 0.000000 19 O 2.102421 2.259294 3.250093 0.000000 20 O 3.259368 1.398923 2.104715 2.295285 0.000000 21 C 3.184359 2.257762 3.180542 1.427154 1.417027 22 H 3.648884 2.936848 3.656549 2.079179 2.068986 23 H 4.032644 3.060986 4.031368 2.062850 2.067838 21 22 23 21 C 0.000000 22 H 1.103286 0.000000 23 H 1.094665 1.804652 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 -1.182745 -1.375038 0.214041 2 1 0 -1.094160 -2.454619 0.102931 3 6 0 -0.864177 -0.796167 1.425421 4 1 0 -0.469482 -1.409932 2.231801 5 6 0 -0.772875 0.610423 1.507247 6 1 0 -0.293656 1.073234 2.366035 7 6 0 -1.022662 1.347456 0.360366 8 1 0 -0.833045 2.419715 0.371657 9 6 0 -2.078784 -0.679038 -0.787118 10 6 0 -2.077903 0.869801 -0.617344 11 1 0 -1.794315 -0.966010 -1.809053 12 1 0 -3.103081 -1.056877 -0.661017 13 1 0 -3.056038 1.193732 -0.236859 14 1 0 -1.958578 1.370841 -1.586770 15 6 0 0.767915 -0.683155 -0.916340 16 1 0 0.444050 -1.331945 -1.716994 17 6 0 0.744273 0.698373 -0.876715 18 1 0 0.442926 1.355557 -1.681818 19 8 0 1.796359 -1.151204 -0.117379 20 8 0 1.825739 1.143879 -0.109289 21 6 0 2.566327 -0.008351 0.253838 22 1 0 3.530328 -0.015863 -0.282711 23 1 0 2.732052 -0.025049 1.335757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455415 0.9975388 0.9278063 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 648.7845318435 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.029831 0.001221 0.008653 Ang= -3.56 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) = -500.490243743 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.000291169 0.000865698 -0.001176893 2 1 0.000185660 0.000090270 0.000247766 3 6 -0.000400667 -0.000646173 0.001358309 4 1 -0.000052247 -0.000080686 -0.000087842 5 6 -0.000094667 0.000066183 -0.001271169 6 1 -0.000051139 -0.000025622 0.000062718 7 6 0.000344331 -0.000391962 0.001203563 8 1 -0.000177729 0.000048086 -0.000012420 9 6 0.000777017 -0.000704453 -0.000177294 10 6 -0.000562518 0.000948965 -0.000411002 11 1 0.000095286 -0.000093029 -0.000184248 12 1 0.000032888 -0.000383973 0.000228277 13 1 0.000201028 0.000203076 0.000085546 14 1 -0.000161860 0.000317082 -0.000094952 15 6 0.002377318 0.000749981 0.000183661 16 1 -0.000158178 -0.000058400 -0.000161279 17 6 -0.003021552 -0.000700946 -0.000803385 18 1 0.000295325 -0.000174412 0.000325397 19 8 -0.001597104 -0.001348194 0.000336651 20 8 0.002863036 -0.000645786 0.000482467 21 6 -0.000372678 0.001890519 -0.000138187 22 1 -0.000151814 0.000446496 0.000037911 23 1 -0.000078567 -0.000372720 -0.000033594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021552 RMS 0.000810903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381274 RMS 0.000302050 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00062 0.00087 0.00326 0.00469 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02377 0.02529 0.02833 0.03215 0.03522 Eigenvalues --- 0.03611 0.04078 0.04362 0.04643 0.05183 Eigenvalues --- 0.05185 0.05469 0.07192 0.07201 0.07503 Eigenvalues --- 0.07547 0.07939 0.08522 0.09174 0.09493 Eigenvalues --- 0.09536 0.10088 0.10656 0.10967 0.11799 Eigenvalues --- 0.11867 0.12655 0.14553 0.18550 0.18972 Eigenvalues --- 0.23308 0.25499 0.25835 0.25962 0.28628 Eigenvalues --- 0.29528 0.29891 0.30409 0.31509 0.31907 Eigenvalues --- 0.32018 0.32735 0.33957 0.35267 0.35274 Eigenvalues --- 0.35974 0.36064 0.37358 0.38794 0.39095 Eigenvalues --- 0.41545 0.41632 0.43832 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D76 1 -0.56385 -0.55936 0.17615 -0.17342 0.15516 D72 R18 D4 D30 D65 1 -0.15158 0.12404 -0.11862 0.11664 0.11487 RFO step: Lambda0=1.992274956D-10 Lambda=-4.92298952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04092500 RMS(Int)= 0.00108934 Iteration 2 RMS(Cart)= 0.00142130 RMS(Int)= 0.00035691 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00035691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00006 0.00000 0.00020 0.00020 2.05791 R2 2.60756 0.00112 0.00000 0.00546 0.00561 2.61318 R3 2.85944 0.00056 0.00000 0.00317 0.00312 2.86256 R4 4.45652 -0.00010 0.00000 -0.08386 -0.08388 4.37265 R5 2.05515 -0.00009 0.00000 -0.00077 -0.00077 2.05437 R6 2.66815 -0.00024 0.00000 -0.00148 -0.00121 2.66694 R7 2.05395 0.00008 0.00000 0.00040 0.00040 2.05435 R8 2.61913 -0.00080 0.00000 -0.00547 -0.00536 2.61376 R9 2.05783 -0.00002 0.00000 -0.00021 -0.00021 2.05762 R10 2.86442 0.00038 0.00000 -0.00144 -0.00149 2.86293 R11 4.25660 -0.00014 0.00000 0.07099 0.07092 4.32752 R12 2.94441 -0.00083 0.00000 -0.00194 -0.00207 2.94234 R13 2.07666 0.00012 0.00000 -0.00042 -0.00042 2.07624 R14 2.07685 -0.00007 0.00000 -0.00066 -0.00066 2.07619 R15 2.07565 0.00015 0.00000 0.00082 0.00082 2.07646 R16 2.07446 -0.00003 0.00000 0.00047 0.00047 2.07492 R17 2.04131 0.00002 0.00000 0.00173 0.00173 2.04304 R18 2.61216 0.00038 0.00000 0.00258 0.00242 2.61459 R19 2.61514 0.00088 0.00000 0.01425 0.01444 2.62958 R20 2.04483 -0.00006 0.00000 -0.00118 -0.00118 2.04365 R21 2.64358 -0.00130 0.00000 -0.01060 -0.01080 2.63278 R22 2.69693 -0.00108 0.00000 -0.01256 -0.01241 2.68452 R23 2.67779 0.00138 0.00000 0.00817 0.00803 2.68582 R24 2.08491 0.00012 0.00000 0.00183 0.00183 2.08674 R25 2.06862 0.00000 0.00000 -0.00147 -0.00147 2.06715 A1 2.07913 -0.00001 0.00000 -0.00236 -0.00240 2.07674 A2 2.02272 0.00016 0.00000 -0.00009 -0.00005 2.02267 A3 1.74637 0.00021 0.00000 -0.00355 -0.00345 1.74292 A4 2.12305 -0.00018 0.00000 -0.00977 -0.01043 2.11261 A5 1.67776 -0.00031 0.00000 0.01365 0.01379 1.69154 A6 1.60853 0.00015 0.00000 0.02305 0.02295 1.63148 A7 2.09205 0.00015 0.00000 0.00276 0.00283 2.09488 A8 2.07571 -0.00024 0.00000 -0.00482 -0.00498 2.07073 A9 2.08954 0.00009 0.00000 0.00065 0.00073 2.09027 A10 2.09266 -0.00016 0.00000 -0.00235 -0.00225 2.09041 A11 2.06027 0.00036 0.00000 0.00724 0.00703 2.06729 A12 2.10231 -0.00018 0.00000 -0.00387 -0.00378 2.09854 A13 2.07563 -0.00006 0.00000 0.00164 0.00158 2.07721 A14 2.08476 -0.00006 0.00000 0.01395 0.01318 2.09794 A15 1.73133 -0.00006 0.00000 -0.02486 -0.02475 1.70658 A16 2.02439 0.00021 0.00000 0.00146 0.00151 2.02590 A17 1.72424 -0.00011 0.00000 0.00564 0.00576 1.73001 A18 1.67201 0.00000 0.00000 -0.01683 -0.01680 1.65522 A19 1.96579 -0.00018 0.00000 0.00374 0.00263 1.96842 A20 1.91971 0.00013 0.00000 0.00052 0.00087 1.92058 A21 1.89426 0.00021 0.00000 -0.00434 -0.00399 1.89028 A22 1.93989 -0.00005 0.00000 -0.00310 -0.00281 1.93708 A23 1.90686 -0.00015 0.00000 -0.00186 -0.00148 1.90538 A24 1.83194 0.00006 0.00000 0.00501 0.00484 1.83678 A25 1.96483 0.00045 0.00000 0.00563 0.00449 1.96932 A26 1.87925 -0.00011 0.00000 0.00223 0.00255 1.88180 A27 1.92849 0.00005 0.00000 -0.00250 -0.00211 1.92638 A28 1.90752 -0.00031 0.00000 -0.00375 -0.00337 1.90415 A29 1.93643 -0.00028 0.00000 -0.00069 -0.00040 1.93603 A30 1.84222 0.00019 0.00000 -0.00134 -0.00152 1.84070 A31 1.50181 0.00005 0.00000 0.03169 0.03202 1.53384 A32 1.83935 0.00014 0.00000 0.02431 0.02373 1.86307 A33 1.81187 0.00018 0.00000 -0.01501 -0.01433 1.79754 A34 2.23495 0.00006 0.00000 -0.00903 -0.00981 2.22514 A35 2.03487 0.00026 0.00000 -0.00291 -0.00298 2.03189 A36 1.91154 -0.00046 0.00000 -0.00945 -0.00985 1.90169 A37 1.89353 -0.00017 0.00000 -0.02007 -0.02044 1.87309 A38 1.58596 -0.00005 0.00000 -0.03097 -0.03057 1.55539 A39 1.78582 -0.00045 0.00000 -0.00783 -0.00729 1.77852 A40 2.20239 0.00004 0.00000 0.01635 0.01563 2.21802 A41 1.89736 0.00035 0.00000 0.00659 0.00559 1.90295 A42 2.01534 -0.00001 0.00000 0.01412 0.01370 2.02904 A43 1.85488 0.00026 0.00000 -0.00170 -0.00280 1.85208 A44 1.86049 0.00003 0.00000 -0.00755 -0.00953 1.85096 A45 1.87814 -0.00019 0.00000 -0.00284 -0.00400 1.87414 A46 1.91713 -0.00016 0.00000 -0.00002 0.00026 1.91739 A47 1.90344 0.00023 0.00000 0.00848 0.00875 1.91220 A48 1.91513 0.00047 0.00000 0.00255 0.00281 1.91794 A49 1.92283 -0.00027 0.00000 -0.01039 -0.01007 1.91275 A50 1.92652 -0.00009 0.00000 0.00214 0.00211 1.92863 D1 0.06833 0.00007 0.00000 0.02207 0.02208 0.09041 D2 2.96689 0.00010 0.00000 0.01565 0.01567 2.98256 D3 2.83498 0.00005 0.00000 -0.01569 -0.01548 2.81950 D4 -0.54965 0.00008 0.00000 -0.02210 -0.02189 -0.57154 D5 -1.76645 0.00001 0.00000 0.01858 0.01841 -1.74804 D6 1.13211 0.00004 0.00000 0.01217 0.01200 1.14410 D7 -3.07642 -0.00009 0.00000 0.03408 0.03418 -3.04224 D8 -0.90204 -0.00018 0.00000 0.03316 0.03309 -0.86895 D9 1.09310 0.00007 0.00000 0.03701 0.03711 1.13021 D10 0.42874 -0.00003 0.00000 0.07107 0.07103 0.49977 D11 2.60312 -0.00013 0.00000 0.07014 0.06994 2.67306 D12 -1.68492 0.00012 0.00000 0.07399 0.07396 -1.61096 D13 -1.29136 0.00026 0.00000 0.04173 0.04197 -1.24939 D14 0.88302 0.00016 0.00000 0.04080 0.04088 0.92389 D15 2.87816 0.00041 0.00000 0.04465 0.04489 2.92306 D16 0.86830 0.00008 0.00000 0.03325 0.03290 0.90120 D17 3.11016 0.00018 0.00000 0.03637 0.03684 -3.13618 D18 -1.16371 -0.00020 0.00000 0.02932 0.02915 -1.13456 D19 2.98152 0.00004 0.00000 0.03368 0.03336 3.01488 D20 -1.05980 0.00014 0.00000 0.03680 0.03730 -1.02250 D21 0.94951 -0.00024 0.00000 0.02975 0.02960 0.97911 D22 -1.16985 -0.00015 0.00000 0.02879 0.02835 -1.14149 D23 1.07201 -0.00005 0.00000 0.03191 0.03230 1.10431 D24 3.08132 -0.00043 0.00000 0.02486 0.02460 3.10592 D25 -2.88014 -0.00011 0.00000 -0.00405 -0.00406 -2.88420 D26 0.01093 -0.00001 0.00000 -0.00014 -0.00014 0.01079 D27 0.01878 -0.00007 0.00000 -0.01016 -0.01016 0.00862 D28 2.90984 0.00002 0.00000 -0.00625 -0.00623 2.90361 D29 -3.00618 -0.00001 0.00000 0.01389 0.01386 -2.99232 D30 0.61558 -0.00025 0.00000 -0.02539 -0.02562 0.58997 D31 -1.16574 -0.00020 0.00000 0.00575 0.00595 -1.15978 D32 -0.11655 0.00009 0.00000 0.01806 0.01804 -0.09852 D33 -2.77798 -0.00015 0.00000 -0.02122 -0.02144 -2.79942 D34 1.72389 -0.00010 0.00000 0.00992 0.01013 1.73402 D35 -0.67629 0.00020 0.00000 0.07520 0.07526 -0.60103 D36 1.42739 0.00001 0.00000 0.07549 0.07555 1.50294 D37 -2.85212 0.00020 0.00000 0.07383 0.07406 -2.77806 D38 2.93183 0.00003 0.00000 0.03711 0.03700 2.96883 D39 -1.24767 -0.00015 0.00000 0.03740 0.03729 -1.21038 D40 0.75600 0.00003 0.00000 0.03575 0.03580 0.79181 D41 1.13878 0.00011 0.00000 0.03920 0.03893 1.17771 D42 -3.04072 -0.00007 0.00000 0.03949 0.03922 -3.00151 D43 -1.03705 0.00011 0.00000 0.03784 0.03773 -0.99932 D44 0.92752 0.00019 0.00000 0.04251 0.04208 0.96959 D45 -3.10626 0.00016 0.00000 0.04089 0.04100 -3.06525 D46 -1.07591 0.00008 0.00000 0.04670 0.04699 -1.02893 D47 3.04614 0.00007 0.00000 0.03888 0.03848 3.08462 D48 -0.98763 0.00004 0.00000 0.03726 0.03740 -0.95023 D49 1.04271 -0.00004 0.00000 0.04307 0.04339 1.08610 D50 -1.18668 0.00027 0.00000 0.03766 0.03731 -1.14936 D51 1.06273 0.00024 0.00000 0.03605 0.03624 1.09897 D52 3.09308 0.00016 0.00000 0.04185 0.04223 3.13530 D53 0.15684 -0.00019 0.00000 -0.09082 -0.09087 0.06597 D54 -1.93051 -0.00012 0.00000 -0.09468 -0.09465 -2.02517 D55 2.32830 -0.00001 0.00000 -0.09042 -0.09058 2.23772 D56 -2.00643 -0.00018 0.00000 -0.09193 -0.09183 -2.09825 D57 2.18940 -0.00012 0.00000 -0.09580 -0.09561 2.09379 D58 0.16504 0.00000 0.00000 -0.09153 -0.09154 0.07350 D59 2.26329 -0.00014 0.00000 -0.09515 -0.09522 2.16807 D60 0.17594 -0.00008 0.00000 -0.09901 -0.09901 0.07694 D61 -1.84843 0.00004 0.00000 -0.09475 -0.09493 -1.94336 D62 0.07654 0.00000 0.00000 -0.04561 -0.04568 0.03087 D63 -1.76189 0.00019 0.00000 0.00446 0.00478 -1.75711 D64 2.00577 -0.00044 0.00000 -0.06129 -0.06135 1.94442 D65 1.77230 0.00021 0.00000 0.01298 0.01256 1.78486 D66 -0.06614 0.00040 0.00000 0.06305 0.06303 -0.00311 D67 -2.58166 -0.00024 0.00000 -0.00270 -0.00310 -2.58476 D68 -1.86285 -0.00008 0.00000 -0.03616 -0.03636 -1.89921 D69 2.58190 0.00012 0.00000 0.01391 0.01411 2.59600 D70 0.06638 -0.00052 0.00000 -0.05184 -0.05202 0.01435 D71 -2.12379 0.00016 0.00000 -0.02751 -0.02720 -2.15099 D72 2.54490 -0.00005 0.00000 -0.05549 -0.05584 2.48906 D73 -0.16635 0.00023 0.00000 -0.01098 -0.01112 -0.17748 D74 2.06318 0.00021 0.00000 0.06844 0.06786 2.13104 D75 0.06255 0.00048 0.00000 0.09217 0.09212 0.15467 D76 -2.52769 -0.00008 0.00000 0.03303 0.03286 -2.49484 D77 0.20297 0.00005 0.00000 0.06863 0.06857 0.27154 D78 -1.88113 -0.00032 0.00000 0.06725 0.06741 -1.81373 D79 2.28860 -0.00026 0.00000 0.05930 0.05908 2.34768 D80 -0.16368 -0.00036 0.00000 -0.09907 -0.09905 -0.26273 D81 1.92170 -0.00040 0.00000 -0.09933 -0.09952 1.82219 D82 -2.23692 -0.00037 0.00000 -0.10174 -0.10159 -2.33851 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.165833 0.001800 NO RMS Displacement 0.040819 0.001200 NO Predicted change in Energy=-3.080037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357749 0.851728 0.068889 2 1 0 -1.479948 1.932723 0.019532 3 6 0 -1.689299 0.192520 1.238396 4 1 0 -2.143966 0.739084 2.060827 5 6 0 -1.715575 -1.218514 1.235525 6 1 0 -2.197356 -1.751102 2.051646 7 6 0 -1.395329 -1.881066 0.064392 8 1 0 -1.547285 -2.957792 0.008239 9 6 0 -0.373466 0.251783 -0.913901 10 6 0 -0.358817 -1.304762 -0.878331 11 1 0 -0.581757 0.620268 -1.927793 12 1 0 0.629785 0.627677 -0.670445 13 1 0 0.629419 -1.647425 -0.541622 14 1 0 -0.485322 -1.721283 -1.886358 15 6 0 -3.203687 0.187769 -1.158236 16 1 0 -2.877378 0.861480 -1.938289 17 6 0 -3.191001 -1.195573 -1.180552 18 1 0 -2.853249 -1.831658 -1.987313 19 8 0 -4.270812 0.617522 -0.375380 20 8 0 -4.261682 -1.671924 -0.427055 21 6 0 -5.056128 -0.536465 -0.111437 22 1 0 -5.962787 -0.525385 -0.741698 23 1 0 -5.326434 -0.560995 0.948243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088999 0.000000 3 C 1.382833 2.134891 0.000000 4 H 2.144445 2.456131 1.087128 0.000000 5 C 2.403119 3.385919 1.411282 2.167218 0.000000 6 H 3.378016 4.267871 2.167295 2.490775 1.087114 7 C 2.733056 3.814991 2.400930 3.378077 1.383144 8 H 3.814714 4.890991 3.384956 4.270368 2.135332 9 C 1.514801 2.218368 2.523354 3.495875 2.929687 10 C 2.558425 3.541807 2.914202 4.000340 2.513289 11 H 2.154641 2.514231 3.381475 4.285290 3.830568 12 H 2.132393 2.574914 3.034994 3.894349 3.541448 13 H 3.250741 4.193062 3.454029 4.489969 2.973417 14 H 3.347313 4.239511 3.856980 4.938095 3.393001 15 C 2.313906 2.720896 2.835002 3.433558 3.149952 16 H 2.517565 2.633142 3.456930 4.067654 3.968533 17 C 3.018834 3.762199 3.167526 3.917362 2.831049 18 H 3.696627 4.481512 3.982120 4.847602 3.472310 19 O 2.956039 3.110407 3.073940 3.236257 3.534866 20 O 3.879124 4.575037 3.587065 4.060448 3.074478 21 C 3.954442 4.347771 3.699866 3.850513 3.665897 22 H 4.874410 5.168908 4.764332 4.902696 4.735890 23 H 4.303431 4.677242 3.725685 3.613330 3.681463 6 7 8 9 10 6 H 0.000000 7 C 2.146933 0.000000 8 H 2.460530 1.088845 0.000000 9 C 4.016541 2.559357 3.539713 0.000000 10 C 3.487724 1.514995 2.220579 1.557021 0.000000 11 H 4.906067 3.299602 4.181266 1.098701 2.203818 12 H 4.589237 3.306791 4.249216 1.098671 2.180567 13 H 3.837505 2.126368 2.599510 2.179761 1.098818 14 H 4.294162 2.158487 2.499243 2.202538 1.098003 15 C 3.882688 3.007500 3.741508 2.841469 3.224791 16 H 4.817426 3.705234 4.488313 2.773207 3.487013 17 C 3.426813 2.290027 2.687088 3.178749 2.850355 18 H 4.092661 2.517432 2.637413 3.412077 2.780225 19 O 3.974928 3.834677 4.510835 3.951339 4.387692 20 O 3.226712 2.915689 3.034945 4.365306 3.945987 21 C 3.785082 3.903885 4.264871 4.815871 4.821114 22 H 4.845991 4.832114 5.096633 5.645720 5.659556 23 H 3.524909 4.239973 4.572768 5.353512 5.344790 11 12 13 14 15 11 H 0.000000 12 H 1.746085 0.000000 13 H 2.920762 2.278746 0.000000 14 H 2.343903 2.870457 1.748261 0.000000 15 C 2.766548 3.889339 4.294280 3.400610 0.000000 16 H 2.308282 3.736613 4.532428 3.520695 1.081132 17 C 3.265548 4.264136 3.899744 2.845212 1.383580 18 H 3.342927 4.462511 3.775307 2.372647 2.210942 19 O 4.002390 4.909483 5.400915 4.699256 1.391513 20 O 4.587833 5.410532 4.892504 4.048815 2.261070 21 C 4.965600 5.830723 5.809022 5.044444 2.247631 22 H 5.628039 6.693029 6.690006 5.722154 2.880057 23 H 5.672647 6.285669 6.234758 5.728665 3.082849 16 17 18 19 20 16 H 0.000000 17 C 2.214496 0.000000 18 H 2.693692 1.081454 0.000000 19 O 2.108047 2.258674 3.256731 0.000000 20 O 3.258567 1.393207 2.107986 2.290047 0.000000 21 C 3.168374 2.248585 3.170034 1.420589 1.421276 22 H 3.588171 2.885229 3.595432 2.074417 2.075406 23 H 4.043931 3.081320 4.043355 2.062817 2.063808 21 22 23 21 C 0.000000 22 H 1.104256 0.000000 23 H 1.093887 1.806133 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 -1.127887 -1.370356 0.263693 2 1 0 -1.009668 -2.450914 0.197822 3 6 0 -0.828491 -0.734810 1.454772 4 1 0 -0.401597 -1.299057 2.280141 5 6 0 -0.795076 0.675866 1.479089 6 1 0 -0.335486 1.190535 2.319155 7 6 0 -1.076505 1.361799 0.311450 8 1 0 -0.917533 2.438518 0.280046 9 6 0 -2.079041 -0.746816 -0.736870 10 6 0 -2.086962 0.808859 -0.672646 11 1 0 -1.842089 -1.097587 -1.750752 12 1 0 -3.091052 -1.121568 -0.530781 13 1 0 -3.083183 1.150716 -0.359468 14 1 0 -1.928005 1.243294 -1.668442 15 6 0 0.757551 -0.694042 -0.894706 16 1 0 0.451566 -1.351342 -1.696690 17 6 0 0.752471 0.689525 -0.891513 18 1 0 0.442413 1.342335 -1.696030 19 8 0 1.798396 -1.144176 -0.088276 20 8 0 1.802293 1.145849 -0.097366 21 6 0 2.581155 0.000326 0.220714 22 1 0 3.506358 -0.004111 -0.382082 23 1 0 2.819473 0.003692 1.288320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512889 0.9990173 0.9277593 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 649.0658503268 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.018999 -0.001225 -0.006030 Ang= 2.29 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) = -500.490545235 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.000056278 -0.000204015 0.000147190 2 1 -0.000045563 -0.000021847 -0.000024148 3 6 0.000145218 0.000238222 -0.000198716 4 1 -0.000025265 0.000007988 -0.000005604 5 6 -0.000064886 -0.000123806 0.000050535 6 1 0.000010178 -0.000002442 -0.000010311 7 6 0.000099207 0.000047708 -0.000003070 8 1 0.000063633 -0.000006202 -0.000009371 9 6 -0.000149909 0.000202206 -0.000008127 10 6 0.000075994 -0.000143624 0.000159900 11 1 0.000111725 0.000078167 0.000031658 12 1 -0.000028332 0.000034327 0.000079865 13 1 -0.000013286 -0.000112136 -0.000155566 14 1 -0.000104677 -0.000007947 0.000021613 15 6 -0.000358003 -0.000362851 0.000024903 16 1 -0.000008868 -0.000096703 -0.000058606 17 6 0.000039207 0.000327343 -0.000055486 18 1 -0.000036933 0.000019323 -0.000035939 19 8 0.000506647 0.000320284 0.000136730 20 8 -0.000168289 0.000300786 0.000222901 21 6 0.000031571 -0.000462105 -0.000285432 22 1 -0.000011972 -0.000072018 -0.000017763 23 1 -0.000011119 0.000039341 -0.000007157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506647 RMS 0.000154919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373663 RMS 0.000068161 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00059 0.00066 0.00332 0.00482 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02303 Eigenvalues --- 0.02380 0.02529 0.02836 0.03217 0.03527 Eigenvalues --- 0.03617 0.04080 0.04363 0.04647 0.05188 Eigenvalues --- 0.05189 0.05476 0.07198 0.07201 0.07503 Eigenvalues --- 0.07549 0.07938 0.08524 0.09186 0.09480 Eigenvalues --- 0.09537 0.10074 0.10656 0.10966 0.11803 Eigenvalues --- 0.11868 0.12646 0.14566 0.18595 0.18984 Eigenvalues --- 0.23181 0.25512 0.25817 0.25883 0.28656 Eigenvalues --- 0.29304 0.29886 0.30412 0.31511 0.31909 Eigenvalues --- 0.31978 0.32735 0.33958 0.35267 0.35273 Eigenvalues --- 0.35974 0.36064 0.37277 0.38793 0.39085 Eigenvalues --- 0.41560 0.41597 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D76 1 -0.56361 -0.55933 0.17561 -0.17512 0.15339 D72 R18 D30 D4 D35 1 -0.15189 0.12385 0.11779 -0.11767 -0.11336 RFO step: Lambda0=3.078700894D-07 Lambda=-1.10016795D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03381479 RMS(Int)= 0.00092049 Iteration 2 RMS(Cart)= 0.00119284 RMS(Int)= 0.00026435 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00026435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 -0.00002 0.00000 -0.00016 -0.00016 2.05775 R2 2.61318 -0.00023 0.00000 -0.00089 -0.00089 2.61229 R3 2.86256 -0.00014 0.00000 -0.00091 -0.00086 2.86169 R4 4.37265 0.00001 0.00000 -0.02142 -0.02145 4.35120 R5 2.05437 0.00001 0.00000 -0.00018 -0.00018 2.05419 R6 2.66694 0.00012 0.00000 0.00046 0.00044 2.66738 R7 2.05435 -0.00001 0.00000 -0.00024 -0.00024 2.05411 R8 2.61376 0.00001 0.00000 -0.00054 -0.00055 2.61321 R9 2.05762 0.00000 0.00000 0.00018 0.00018 2.05779 R10 2.86293 -0.00011 0.00000 -0.00070 -0.00065 2.86227 R11 4.32752 0.00008 0.00000 0.01033 0.01029 4.33781 R12 2.94234 0.00018 0.00000 0.00159 0.00172 2.94406 R13 2.07624 -0.00002 0.00000 -0.00076 -0.00076 2.07549 R14 2.07619 0.00000 0.00000 0.00017 0.00017 2.07636 R15 2.07646 -0.00002 0.00000 -0.00030 -0.00030 2.07616 R16 2.07492 -0.00001 0.00000 0.00056 0.00056 2.07548 R17 2.04304 -0.00002 0.00000 0.00069 0.00069 2.04373 R18 2.61459 -0.00030 0.00000 -0.00055 -0.00067 2.61391 R19 2.62958 -0.00022 0.00000 0.00214 0.00218 2.63176 R20 2.04365 0.00000 0.00000 0.00026 0.00026 2.04391 R21 2.63278 0.00001 0.00000 0.00154 0.00150 2.63428 R22 2.68452 0.00024 0.00000 0.00134 0.00138 2.68590 R23 2.68582 -0.00037 0.00000 -0.00568 -0.00570 2.68012 R24 2.08674 0.00002 0.00000 0.00168 0.00168 2.08842 R25 2.06715 -0.00001 0.00000 -0.00172 -0.00172 2.06542 A1 2.07674 0.00000 0.00000 0.00016 0.00013 2.07687 A2 2.02267 -0.00005 0.00000 0.00077 0.00095 2.02362 A3 1.74292 -0.00001 0.00000 -0.00571 -0.00566 1.73727 A4 2.11261 0.00005 0.00000 -0.00503 -0.00524 2.10737 A5 1.69154 0.00001 0.00000 0.00332 0.00343 1.69497 A6 1.63148 0.00001 0.00000 0.01247 0.01232 1.64380 A7 2.09488 -0.00001 0.00000 0.00153 0.00156 2.09644 A8 2.07073 0.00001 0.00000 -0.00129 -0.00135 2.06938 A9 2.09027 0.00000 0.00000 -0.00043 -0.00040 2.08987 A10 2.09041 0.00003 0.00000 -0.00013 -0.00009 2.09032 A11 2.06729 -0.00005 0.00000 0.00117 0.00109 2.06838 A12 2.09854 0.00002 0.00000 -0.00157 -0.00153 2.09701 A13 2.07721 0.00001 0.00000 -0.00033 -0.00036 2.07685 A14 2.09794 0.00004 0.00000 0.00777 0.00756 2.10551 A15 1.70658 -0.00004 0.00000 -0.00831 -0.00819 1.69839 A16 2.02590 -0.00004 0.00000 -0.00258 -0.00242 2.02349 A17 1.73001 0.00002 0.00000 0.00554 0.00559 1.73560 A18 1.65522 0.00001 0.00000 -0.00828 -0.00842 1.64680 A19 1.96842 0.00001 0.00000 0.00114 0.00061 1.96902 A20 1.92058 -0.00002 0.00000 0.00158 0.00176 1.92234 A21 1.89028 -0.00003 0.00000 -0.00417 -0.00402 1.88626 A22 1.93708 0.00003 0.00000 -0.00008 0.00008 1.93715 A23 1.90538 0.00004 0.00000 0.00033 0.00049 1.90587 A24 1.83678 -0.00002 0.00000 0.00106 0.00098 1.83775 A25 1.96932 -0.00007 0.00000 0.00025 -0.00028 1.96905 A26 1.88180 0.00001 0.00000 0.00409 0.00424 1.88604 A27 1.92638 -0.00002 0.00000 -0.00431 -0.00415 1.92224 A28 1.90415 0.00008 0.00000 0.00232 0.00247 1.90662 A29 1.93603 0.00003 0.00000 0.00015 0.00029 1.93633 A30 1.84070 -0.00004 0.00000 -0.00244 -0.00251 1.83819 A31 1.53384 0.00004 0.00000 0.01213 0.01222 1.54606 A32 1.86307 0.00002 0.00000 0.00412 0.00395 1.86702 A33 1.79754 -0.00014 0.00000 -0.01812 -0.01779 1.77976 A34 2.22514 -0.00007 0.00000 -0.00488 -0.00489 2.22025 A35 2.03189 -0.00003 0.00000 0.00517 0.00547 2.03736 A36 1.90169 0.00012 0.00000 -0.00044 -0.00082 1.90087 A37 1.87309 0.00003 0.00000 -0.00266 -0.00283 1.87026 A38 1.55539 0.00001 0.00000 -0.00611 -0.00608 1.54931 A39 1.77852 -0.00003 0.00000 0.00130 0.00172 1.78025 A40 2.21802 -0.00002 0.00000 0.00213 0.00220 2.22022 A41 1.90295 0.00000 0.00000 -0.00371 -0.00414 1.89881 A42 2.02904 0.00001 0.00000 0.00636 0.00659 2.03562 A43 1.85208 -0.00015 0.00000 -0.01267 -0.01419 1.83789 A44 1.85096 -0.00001 0.00000 -0.00901 -0.01080 1.84017 A45 1.87414 0.00002 0.00000 -0.00401 -0.00533 1.86881 A46 1.91739 0.00008 0.00000 0.00173 0.00208 1.91947 A47 1.91220 -0.00006 0.00000 -0.00227 -0.00198 1.91022 A48 1.91794 -0.00003 0.00000 0.00107 0.00138 1.91932 A49 1.91275 -0.00001 0.00000 0.00030 0.00063 1.91338 A50 1.92863 0.00000 0.00000 0.00298 0.00296 1.93159 D1 0.09041 0.00001 0.00000 0.00452 0.00452 0.09494 D2 2.98256 -0.00001 0.00000 0.00360 0.00360 2.98616 D3 2.81950 -0.00001 0.00000 -0.00663 -0.00655 2.81296 D4 -0.57154 -0.00002 0.00000 -0.00755 -0.00747 -0.57901 D5 -1.74804 0.00002 0.00000 0.00917 0.00906 -1.73898 D6 1.14410 0.00000 0.00000 0.00825 0.00814 1.15224 D7 -3.04224 0.00004 0.00000 0.03405 0.03407 -3.00817 D8 -0.86895 0.00006 0.00000 0.03599 0.03596 -0.83300 D9 1.13021 0.00000 0.00000 0.03578 0.03583 1.16604 D10 0.49977 0.00004 0.00000 0.04496 0.04495 0.54472 D11 2.67306 0.00006 0.00000 0.04690 0.04683 2.71989 D12 -1.61096 0.00001 0.00000 0.04669 0.04670 -1.56426 D13 -1.24939 0.00002 0.00000 0.03414 0.03420 -1.21520 D14 0.92389 0.00004 0.00000 0.03608 0.03608 0.95997 D15 2.92306 -0.00001 0.00000 0.03587 0.03595 2.95901 D16 0.90120 0.00003 0.00000 0.02217 0.02213 0.92333 D17 -3.13618 -0.00002 0.00000 0.02209 0.02217 -3.11401 D18 -1.13456 0.00006 0.00000 0.01529 0.01505 -1.11951 D19 3.01488 0.00003 0.00000 0.02184 0.02181 3.03668 D20 -1.02250 -0.00002 0.00000 0.02177 0.02185 -1.00066 D21 0.97911 0.00006 0.00000 0.01496 0.01473 0.99384 D22 -1.14149 0.00008 0.00000 0.01946 0.01929 -1.12221 D23 1.10431 0.00003 0.00000 0.01938 0.01933 1.12364 D24 3.10592 0.00011 0.00000 0.01258 0.01221 3.11813 D25 -2.88420 0.00002 0.00000 -0.00804 -0.00804 -2.89224 D26 0.01079 0.00000 0.00000 -0.01064 -0.01065 0.00014 D27 0.00862 0.00000 0.00000 -0.00867 -0.00867 -0.00005 D28 2.90361 -0.00002 0.00000 -0.01126 -0.01128 2.89233 D29 -2.99232 0.00002 0.00000 0.00407 0.00408 -2.98824 D30 0.58997 0.00002 0.00000 -0.00757 -0.00768 0.58229 D31 -1.15978 0.00002 0.00000 0.00543 0.00557 -1.15422 D32 -0.09852 0.00000 0.00000 0.00168 0.00167 -0.09685 D33 -2.79942 0.00001 0.00000 -0.00997 -0.01008 -2.80950 D34 1.73402 0.00001 0.00000 0.00304 0.00316 1.73718 D35 -0.60103 0.00001 0.00000 0.04539 0.04541 -0.55562 D36 1.50294 0.00008 0.00000 0.05121 0.05122 1.55416 D37 -2.77806 0.00003 0.00000 0.04833 0.04841 -2.72965 D38 2.96883 0.00000 0.00000 0.03362 0.03360 3.00243 D39 -1.21038 0.00007 0.00000 0.03945 0.03941 -1.17098 D40 0.79181 0.00002 0.00000 0.03656 0.03660 0.82840 D41 1.17771 -0.00003 0.00000 0.03217 0.03211 1.20982 D42 -3.00151 0.00004 0.00000 0.03800 0.03792 -2.96359 D43 -0.99932 0.00000 0.00000 0.03512 0.03511 -0.96421 D44 0.96959 0.00002 0.00000 0.02440 0.02432 0.99391 D45 -3.06525 0.00001 0.00000 0.02370 0.02371 -3.04155 D46 -1.02893 0.00002 0.00000 0.02895 0.02922 -0.99970 D47 3.08462 0.00002 0.00000 0.02323 0.02314 3.10776 D48 -0.95023 0.00002 0.00000 0.02253 0.02253 -0.92770 D49 1.08610 0.00002 0.00000 0.02778 0.02805 1.11414 D50 -1.14936 -0.00001 0.00000 0.01970 0.01974 -1.12963 D51 1.09897 -0.00002 0.00000 0.01900 0.01912 1.11810 D52 3.13530 -0.00001 0.00000 0.02425 0.02464 -3.12324 D53 0.06597 -0.00002 0.00000 -0.05915 -0.05914 0.00683 D54 -2.02517 -0.00005 0.00000 -0.06604 -0.06600 -2.09117 D55 2.23772 -0.00007 0.00000 -0.06454 -0.06459 2.17314 D56 -2.09825 -0.00001 0.00000 -0.06202 -0.06196 -2.16022 D57 2.09379 -0.00004 0.00000 -0.06891 -0.06883 2.02497 D58 0.07350 -0.00006 0.00000 -0.06741 -0.06741 0.00609 D59 2.16807 -0.00003 0.00000 -0.06345 -0.06348 2.10459 D60 0.07694 -0.00006 0.00000 -0.07035 -0.07035 0.00659 D61 -1.94336 -0.00007 0.00000 -0.06885 -0.06893 -2.01229 D62 0.03087 -0.00003 0.00000 -0.02693 -0.02695 0.00392 D63 -1.75711 -0.00006 0.00000 -0.01750 -0.01745 -1.77456 D64 1.94442 -0.00005 0.00000 -0.02839 -0.02818 1.91625 D65 1.78486 0.00002 0.00000 -0.00944 -0.00952 1.77534 D66 -0.00311 -0.00001 0.00000 -0.00002 -0.00003 -0.00314 D67 -2.58476 0.00000 0.00000 -0.01090 -0.01075 -2.59551 D68 -1.89921 0.00007 0.00000 -0.00788 -0.00804 -1.90724 D69 2.59600 0.00004 0.00000 0.00155 0.00145 2.59746 D70 0.01435 0.00005 0.00000 -0.00934 -0.00927 0.00508 D71 -2.15099 -0.00008 0.00000 -0.04553 -0.04518 -2.19617 D72 2.48906 -0.00005 0.00000 -0.05151 -0.05141 2.43764 D73 -0.17748 -0.00007 0.00000 -0.04960 -0.04935 -0.22682 D74 2.13104 0.00005 0.00000 0.06117 0.06083 2.19187 D75 0.15467 0.00003 0.00000 0.06495 0.06477 0.21944 D76 -2.49484 0.00005 0.00000 0.05646 0.05643 -2.43840 D77 0.27154 0.00009 0.00000 0.08998 0.08994 0.36148 D78 -1.81373 0.00007 0.00000 0.09010 0.09026 -1.72346 D79 2.34768 0.00006 0.00000 0.08676 0.08654 2.43421 D80 -0.26273 -0.00007 0.00000 -0.09594 -0.09599 -0.35872 D81 1.82219 0.00002 0.00000 -0.09563 -0.09587 1.72632 D82 -2.33851 0.00000 0.00000 -0.09106 -0.09090 -2.42941 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.163159 0.001800 NO RMS Displacement 0.033912 0.001200 NO Predicted change in Energy=-6.327510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366917 0.849128 0.068031 2 1 0 -1.502967 1.928247 0.015813 3 6 0 -1.685774 0.189477 1.240261 4 1 0 -2.148262 0.730290 2.062004 5 6 0 -1.689319 -1.222034 1.240949 6 1 0 -2.154336 -1.760121 2.062995 7 6 0 -1.373330 -1.883444 0.068359 8 1 0 -1.512665 -2.962200 0.016806 9 6 0 -0.367211 0.259547 -0.904707 10 6 0 -0.366974 -1.298377 -0.900718 11 1 0 -0.547108 0.650363 -1.915235 12 1 0 0.632437 0.621730 -0.627568 13 1 0 0.630577 -1.659551 -0.615249 14 1 0 -0.540657 -1.693573 -1.910625 15 6 0 -3.202244 0.173917 -1.147465 16 1 0 -2.881125 0.829193 -1.945671 17 6 0 -3.199301 -1.209303 -1.148422 18 1 0 -2.877871 -1.862131 -1.948633 19 8 0 -4.255208 0.622516 -0.354023 20 8 0 -4.256121 -1.661193 -0.359651 21 6 0 -5.067453 -0.521481 -0.126710 22 1 0 -5.925222 -0.520022 -0.823541 23 1 0 -5.412774 -0.522366 0.910280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088914 0.000000 3 C 1.382364 2.134481 0.000000 4 H 2.144889 2.457316 1.087030 0.000000 5 C 2.401955 3.385255 1.411516 2.167102 0.000000 6 H 3.377586 4.268406 2.167343 2.490418 1.086986 7 C 2.732579 3.814256 2.401662 3.377387 1.382852 8 H 3.814457 4.890456 3.385244 4.268641 2.134926 9 C 1.514344 2.218526 2.518811 3.492151 2.923506 10 C 2.559324 3.541413 2.921769 4.008266 2.518166 11 H 2.155212 2.505115 3.386168 4.288183 3.843437 12 H 2.129080 2.584738 3.008277 3.870124 3.504478 13 H 3.278768 4.221675 3.496756 4.538829 3.003133 14 H 3.326126 4.213642 3.845160 4.923544 3.387357 15 C 2.302557 2.705260 2.828632 3.423613 3.153116 16 H 2.519568 2.637169 3.462407 4.075332 3.972717 17 C 3.012396 3.751961 3.154863 3.895323 2.826536 18 H 3.701465 4.485128 3.974825 4.830961 3.463497 19 O 2.927748 3.068638 3.054710 3.207495 3.539786 20 O 3.851249 4.539263 3.548434 4.003333 3.056674 21 C 3.951008 4.327476 3.716157 3.857341 3.711207 22 H 4.842274 5.123951 4.768185 4.914782 4.764222 23 H 4.354232 4.700230 3.808692 3.681393 3.803025 6 7 8 9 10 6 H 0.000000 7 C 2.145636 0.000000 8 H 2.458379 1.088938 0.000000 9 C 4.010004 2.559598 3.541314 0.000000 10 C 3.491628 1.514650 2.218730 1.557929 0.000000 11 H 4.921374 3.322268 4.209001 1.098301 2.204377 12 H 4.547355 3.283795 4.226255 1.098762 2.181799 13 H 3.865080 2.129106 2.586479 2.182270 1.098658 14 H 4.289294 2.155405 2.503838 2.203777 1.098298 15 C 3.891744 3.009300 3.747724 2.846696 3.204261 16 H 4.827232 3.699751 4.483153 2.779904 3.455348 17 C 3.421777 2.295472 2.697248 3.199633 2.844533 18 H 4.077630 2.516417 2.633798 3.448871 2.778587 19 O 3.991566 3.842325 4.528713 3.943541 4.371163 20 O 3.208817 2.922854 3.059558 4.371493 3.943330 21 C 3.849064 3.942023 4.314421 4.827791 4.826713 22 H 4.908107 4.834680 5.112835 5.613003 5.613013 23 H 3.671269 4.344937 4.686357 5.418789 5.416826 11 12 13 14 15 11 H 0.000000 12 H 1.746491 0.000000 13 H 2.900449 2.281315 0.000000 14 H 2.343949 2.895344 1.746696 0.000000 15 C 2.804679 3.895588 4.281983 3.339757 0.000000 16 H 2.341056 3.758397 4.505099 3.441419 1.081498 17 C 3.328737 4.278573 3.892938 2.807821 1.383223 18 H 3.427273 4.498559 3.758745 2.343592 2.211917 19 O 4.023452 4.895293 5.398792 4.645983 1.392668 20 O 4.638955 5.401991 4.893379 4.026318 2.258082 21 C 5.000557 5.834941 5.831074 5.004801 2.237080 22 H 5.611213 6.659196 6.657358 5.617162 2.828619 23 H 5.747481 6.341806 6.335813 5.750370 3.099285 16 17 18 19 20 16 H 0.000000 17 C 2.211856 0.000000 18 H 2.691327 1.081591 0.000000 19 O 2.112857 2.258665 3.257807 0.000000 20 O 3.257007 1.393999 2.113010 2.283715 0.000000 21 C 3.148487 2.237630 3.148177 1.421318 1.418261 22 H 3.513700 2.830424 3.514746 2.077207 2.074454 23 H 4.048754 3.099935 4.048961 2.061352 2.060946 21 22 23 21 C 0.000000 22 H 1.105143 0.000000 23 H 1.092975 1.807966 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 -1.108768 -1.367084 0.280166 2 1 0 -0.972781 -2.446197 0.227656 3 6 0 -0.819036 -0.711924 1.462432 4 1 0 -0.378298 -1.256198 2.293786 5 6 0 -0.813747 0.699570 1.468143 6 1 0 -0.369139 1.234185 2.303637 7 6 0 -1.098951 1.365459 0.290209 8 1 0 -0.957001 2.444199 0.245991 9 6 0 -2.082645 -0.772802 -0.715640 10 6 0 -2.081036 0.785098 -0.706212 11 1 0 -1.877565 -1.160356 -1.722620 12 1 0 -3.089476 -1.134604 -0.465306 13 1 0 -3.085081 1.146616 -0.444969 14 1 0 -1.881202 1.183556 -1.709983 15 6 0 0.757755 -0.690125 -0.885847 16 1 0 0.456245 -1.342203 -1.694255 17 6 0 0.756566 0.693093 -0.882044 18 1 0 0.456430 1.349117 -1.687891 19 8 0 1.789614 -1.142878 -0.067429 20 8 0 1.793524 1.140833 -0.065050 21 6 0 2.597237 -0.000762 0.184485 22 1 0 3.472468 -0.000956 -0.490285 23 1 0 2.916044 -0.003931 1.229926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582662 0.9994940 0.9272795 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 649.4055148598 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006362 0.000112 -0.001780 Ang= 0.76 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) = -500.490546184 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000047486 0.000128568 -0.000183455 2 1 0.000007371 0.000015450 -0.000001542 3 6 -0.000049671 -0.000249934 0.000236804 4 1 0.000020403 -0.000004014 0.000003264 5 6 0.000064958 0.000154671 0.000021081 6 1 -0.000016475 0.000008602 -0.000000731 7 6 -0.000003438 -0.000030883 0.000008729 8 1 0.000005504 -0.000001829 0.000015840 9 6 0.000138410 -0.000139537 0.000005084 10 6 -0.000124813 0.000115242 -0.000158020 11 1 -0.000020997 -0.000049795 -0.000031769 12 1 -0.000000608 -0.000041121 0.000018111 13 1 0.000025472 0.000061997 0.000058569 14 1 0.000007112 0.000023354 -0.000015642 15 6 0.000962800 0.000611023 -0.000188920 16 1 0.000033931 0.000134149 0.000058940 17 6 0.000231988 -0.000521592 -0.000021734 18 1 -0.000024106 -0.000034654 0.000011568 19 8 -0.001285958 -0.000416733 -0.000410806 20 8 -0.000141537 -0.000754738 -0.000334601 21 6 -0.000066821 0.000935265 0.000803553 22 1 0.000246687 0.000139277 -0.000007550 23 1 0.000037274 -0.000082768 0.000113226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285958 RMS 0.000302706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718523 RMS 0.000130790 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 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00070 0.00236 0.00337 0.00492 Eigenvalues --- 0.01345 0.01443 0.01499 0.01602 0.02304 Eigenvalues --- 0.02381 0.02529 0.02834 0.03216 0.03529 Eigenvalues --- 0.03619 0.04080 0.04362 0.04646 0.05185 Eigenvalues --- 0.05189 0.05475 0.07160 0.07200 0.07503 Eigenvalues --- 0.07532 0.07942 0.08524 0.09184 0.09436 Eigenvalues --- 0.09544 0.10099 0.10657 0.10964 0.11803 Eigenvalues --- 0.11867 0.12617 0.14567 0.18586 0.18976 Eigenvalues --- 0.22968 0.25514 0.25644 0.25893 0.28662 Eigenvalues --- 0.28989 0.29882 0.30411 0.31511 0.31911 Eigenvalues --- 0.31918 0.32752 0.33966 0.35266 0.35272 Eigenvalues --- 0.35974 0.36065 0.37242 0.38792 0.39084 Eigenvalues --- 0.41548 0.41565 0.43839 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D76 1 -0.56331 -0.55974 -0.17564 0.17439 0.15520 D72 R18 D30 D4 D35 1 -0.15370 0.12348 0.11831 -0.11738 -0.11211 RFO step: Lambda0=8.217084549D-07 Lambda=-9.11972155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01605152 RMS(Int)= 0.00033374 Iteration 2 RMS(Cart)= 0.00040022 RMS(Int)= 0.00010750 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 R2 2.61229 0.00025 0.00000 0.00089 0.00088 2.61317 R3 2.86169 0.00011 0.00000 0.00062 0.00064 2.86234 R4 4.35120 -0.00005 0.00000 -0.00060 -0.00061 4.35059 R5 2.05419 -0.00001 0.00000 0.00009 0.00009 2.05428 R6 2.66738 -0.00012 0.00000 -0.00015 -0.00018 2.66720 R7 2.05411 0.00000 0.00000 0.00019 0.00019 2.05429 R8 2.61321 0.00005 0.00000 -0.00008 -0.00009 2.61312 R9 2.05779 0.00000 0.00000 -0.00005 -0.00005 2.05775 R10 2.86227 0.00007 0.00000 0.00005 0.00007 2.86235 R11 4.33781 -0.00002 0.00000 0.00863 0.00863 4.34644 R12 2.94406 -0.00011 0.00000 -0.00092 -0.00086 2.94320 R13 2.07549 0.00001 0.00000 0.00010 0.00010 2.07559 R14 2.07636 -0.00001 0.00000 -0.00008 -0.00008 2.07628 R15 2.07616 0.00002 0.00000 0.00015 0.00015 2.07631 R16 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 R17 2.04373 0.00005 0.00000 -0.00022 -0.00022 2.04352 R18 2.61391 0.00056 0.00000 0.00044 0.00042 2.61434 R19 2.63176 0.00064 0.00000 0.00021 0.00021 2.63197 R20 2.04391 0.00001 0.00000 -0.00037 -0.00037 2.04354 R21 2.63428 0.00039 0.00000 -0.00215 -0.00213 2.63215 R22 2.68590 -0.00047 0.00000 -0.00138 -0.00141 2.68449 R23 2.68012 0.00072 0.00000 0.00429 0.00429 2.68441 R24 2.08842 -0.00019 0.00000 -0.00122 -0.00122 2.08720 R25 2.06542 0.00009 0.00000 0.00118 0.00118 2.06660 A1 2.07687 0.00001 0.00000 0.00008 0.00006 2.07693 A2 2.02362 0.00006 0.00000 -0.00003 0.00000 2.02362 A3 1.73727 -0.00002 0.00000 -0.00014 -0.00013 1.73714 A4 2.10737 -0.00007 0.00000 -0.00085 -0.00086 2.10651 A5 1.69497 0.00007 0.00000 0.00270 0.00272 1.69769 A6 1.64380 -0.00004 0.00000 -0.00072 -0.00075 1.64305 A7 2.09644 0.00000 0.00000 0.00010 0.00009 2.09653 A8 2.06938 0.00000 0.00000 -0.00030 -0.00029 2.06909 A9 2.08987 0.00000 0.00000 0.00037 0.00035 2.09022 A10 2.09032 -0.00003 0.00000 -0.00007 -0.00009 2.09023 A11 2.06838 0.00005 0.00000 0.00047 0.00049 2.06887 A12 2.09701 -0.00002 0.00000 -0.00018 -0.00019 2.09682 A13 2.07685 0.00000 0.00000 0.00023 0.00021 2.07706 A14 2.10551 -0.00004 0.00000 -0.00017 -0.00018 2.10532 A15 1.69839 0.00008 0.00000 0.00074 0.00076 1.69915 A16 2.02349 0.00004 0.00000 0.00045 0.00048 2.02397 A17 1.73560 -0.00002 0.00000 -0.00016 -0.00015 1.73545 A18 1.64680 -0.00005 0.00000 -0.00185 -0.00188 1.64492 A19 1.96902 0.00001 0.00000 0.00021 0.00020 1.96922 A20 1.92234 0.00002 0.00000 0.00028 0.00028 1.92262 A21 1.88626 0.00001 0.00000 0.00001 0.00001 1.88627 A22 1.93715 -0.00002 0.00000 -0.00049 -0.00049 1.93667 A23 1.90587 -0.00004 0.00000 -0.00047 -0.00047 1.90540 A24 1.83775 0.00002 0.00000 0.00049 0.00049 1.83824 A25 1.96905 0.00006 0.00000 0.00028 0.00028 1.96932 A26 1.88604 -0.00002 0.00000 -0.00044 -0.00043 1.88560 A27 1.92224 0.00001 0.00000 0.00085 0.00085 1.92309 A28 1.90662 -0.00008 0.00000 -0.00128 -0.00128 1.90533 A29 1.93633 -0.00001 0.00000 0.00018 0.00019 1.93652 A30 1.83819 0.00003 0.00000 0.00036 0.00036 1.83855 A31 1.54606 -0.00003 0.00000 -0.00094 -0.00095 1.54511 A32 1.86702 -0.00003 0.00000 0.00098 0.00100 1.86802 A33 1.77976 0.00024 0.00000 0.00645 0.00655 1.78631 A34 2.22025 0.00010 0.00000 0.00085 0.00089 2.22114 A35 2.03736 0.00003 0.00000 -0.00502 -0.00490 2.03246 A36 1.90087 -0.00021 0.00000 0.00083 0.00063 1.90151 A37 1.87026 -0.00006 0.00000 -0.00150 -0.00150 1.86876 A38 1.54931 0.00001 0.00000 -0.00275 -0.00276 1.54655 A39 1.78025 0.00010 0.00000 0.00385 0.00400 1.78424 A40 2.22022 0.00000 0.00000 0.00058 0.00062 2.22084 A41 1.89881 -0.00002 0.00000 0.00308 0.00290 1.90171 A42 2.03562 0.00000 0.00000 -0.00340 -0.00330 2.03232 A43 1.83789 0.00030 0.00000 0.01054 0.00981 1.84770 A44 1.84017 -0.00002 0.00000 0.00817 0.00747 1.84764 A45 1.86881 0.00008 0.00000 0.00452 0.00393 1.87274 A46 1.91947 -0.00030 0.00000 -0.00184 -0.00169 1.91778 A47 1.91022 0.00016 0.00000 0.00192 0.00205 1.91228 A48 1.91932 -0.00008 0.00000 -0.00154 -0.00140 1.91792 A49 1.91338 0.00003 0.00000 -0.00120 -0.00106 1.91232 A50 1.93159 0.00012 0.00000 -0.00165 -0.00166 1.92993 D1 0.09494 0.00000 0.00000 0.00006 0.00006 0.09500 D2 2.98616 0.00002 0.00000 0.00083 0.00082 2.98697 D3 2.81296 0.00000 0.00000 -0.00209 -0.00208 2.81088 D4 -0.57901 0.00002 0.00000 -0.00132 -0.00132 -0.58033 D5 -1.73898 -0.00002 0.00000 -0.00144 -0.00147 -1.74045 D6 1.15224 -0.00001 0.00000 -0.00068 -0.00071 1.15153 D7 -3.00817 -0.00002 0.00000 -0.00052 -0.00052 -3.00869 D8 -0.83300 -0.00002 0.00000 -0.00080 -0.00080 -0.83379 D9 1.16604 0.00002 0.00000 -0.00006 -0.00006 1.16597 D10 0.54472 -0.00001 0.00000 0.00154 0.00153 0.54625 D11 2.71989 -0.00001 0.00000 0.00126 0.00125 2.72114 D12 -1.56426 0.00003 0.00000 0.00199 0.00199 -1.56227 D13 -1.21520 -0.00005 0.00000 -0.00105 -0.00105 -1.21625 D14 0.95997 -0.00006 0.00000 -0.00132 -0.00133 0.95865 D15 2.95901 -0.00001 0.00000 -0.00059 -0.00059 2.95841 D16 0.92333 -0.00003 0.00000 -0.00005 -0.00004 0.92330 D17 -3.11401 0.00006 0.00000 0.00072 0.00077 -3.11324 D18 -1.11951 -0.00008 0.00000 0.00479 0.00468 -1.11483 D19 3.03668 -0.00001 0.00000 0.00074 0.00074 3.03742 D20 -1.00066 0.00008 0.00000 0.00151 0.00154 -0.99912 D21 0.99384 -0.00006 0.00000 0.00557 0.00545 0.99929 D22 -1.12221 -0.00008 0.00000 0.00017 0.00016 -1.12205 D23 1.12364 0.00001 0.00000 0.00094 0.00096 1.12460 D24 3.11813 -0.00013 0.00000 0.00501 0.00487 3.12300 D25 -2.89224 -0.00001 0.00000 0.00005 0.00006 -2.89217 D26 0.00014 0.00000 0.00000 0.00101 0.00101 0.00115 D27 -0.00005 0.00000 0.00000 0.00078 0.00078 0.00073 D28 2.89233 0.00001 0.00000 0.00173 0.00172 2.89405 D29 -2.98824 -0.00003 0.00000 0.00067 0.00068 -2.98756 D30 0.58229 -0.00002 0.00000 -0.00077 -0.00077 0.58152 D31 -1.15422 0.00000 0.00000 0.00100 0.00103 -1.15319 D32 -0.09685 -0.00002 0.00000 0.00164 0.00165 -0.09520 D33 -2.80950 -0.00002 0.00000 0.00020 0.00019 -2.80931 D34 1.73718 0.00000 0.00000 0.00197 0.00199 1.73917 D35 -0.55562 0.00003 0.00000 0.00095 0.00096 -0.55466 D36 1.55416 -0.00005 0.00000 -0.00077 -0.00078 1.55338 D37 -2.72965 -0.00001 0.00000 -0.00014 -0.00014 -2.72979 D38 3.00243 0.00004 0.00000 -0.00040 -0.00039 3.00204 D39 -1.17098 -0.00003 0.00000 -0.00213 -0.00213 -1.17310 D40 0.82840 0.00000 0.00000 -0.00149 -0.00149 0.82691 D41 1.20982 0.00009 0.00000 0.00064 0.00066 1.21048 D42 -2.96359 0.00001 0.00000 -0.00108 -0.00108 -2.96467 D43 -0.96421 0.00004 0.00000 -0.00045 -0.00044 -0.96465 D44 0.99391 -0.00001 0.00000 -0.00003 -0.00006 0.99385 D45 -3.04155 -0.00002 0.00000 -0.00078 -0.00077 -3.04231 D46 -0.99970 0.00000 0.00000 -0.00457 -0.00446 -1.00416 D47 3.10776 0.00000 0.00000 0.00037 0.00032 3.10808 D48 -0.92770 0.00000 0.00000 -0.00038 -0.00038 -0.92808 D49 1.11414 0.00001 0.00000 -0.00417 -0.00407 1.11007 D50 -1.12963 0.00003 0.00000 0.00039 0.00037 -1.12926 D51 1.11810 0.00002 0.00000 -0.00036 -0.00033 1.11776 D52 -3.12324 0.00004 0.00000 -0.00415 -0.00403 -3.12727 D53 0.00683 -0.00003 0.00000 -0.00128 -0.00128 0.00555 D54 -2.09117 0.00001 0.00000 -0.00003 -0.00003 -2.09120 D55 2.17314 0.00002 0.00000 0.00019 0.00019 2.17333 D56 -2.16022 -0.00004 0.00000 -0.00143 -0.00143 -2.16165 D57 2.02497 0.00000 0.00000 -0.00018 -0.00018 2.02479 D58 0.00609 0.00001 0.00000 0.00004 0.00004 0.00613 D59 2.10459 -0.00004 0.00000 -0.00146 -0.00146 2.10313 D60 0.00659 0.00001 0.00000 -0.00021 -0.00021 0.00638 D61 -2.01229 0.00002 0.00000 0.00001 0.00001 -2.01229 D62 0.00392 -0.00002 0.00000 -0.00085 -0.00085 0.00307 D63 -1.77456 0.00002 0.00000 0.00383 0.00382 -1.77074 D64 1.91625 0.00006 0.00000 0.00424 0.00433 1.92057 D65 1.77534 -0.00004 0.00000 -0.00089 -0.00088 1.77446 D66 -0.00314 0.00000 0.00000 0.00379 0.00380 0.00066 D67 -2.59551 0.00004 0.00000 0.00421 0.00430 -2.59121 D68 -1.90724 -0.00018 0.00000 -0.00909 -0.00913 -1.91637 D69 2.59746 -0.00014 0.00000 -0.00441 -0.00445 2.59301 D70 0.00508 -0.00011 0.00000 -0.00399 -0.00395 0.00114 D71 -2.19617 0.00022 0.00000 0.03618 0.03629 -2.15988 D72 2.43764 0.00012 0.00000 0.03516 0.03524 2.47288 D73 -0.22682 0.00021 0.00000 0.04057 0.04069 -0.18613 D74 2.19187 -0.00020 0.00000 -0.03377 -0.03384 2.15803 D75 0.21944 -0.00016 0.00000 -0.03502 -0.03510 0.18434 D76 -2.43840 -0.00013 0.00000 -0.03579 -0.03578 -2.47418 D77 0.36148 -0.00029 0.00000 -0.06282 -0.06283 0.29864 D78 -1.72346 -0.00007 0.00000 -0.06262 -0.06253 -1.78600 D79 2.43421 -0.00012 0.00000 -0.06063 -0.06072 2.37350 D80 -0.35872 0.00026 0.00000 0.06079 0.06078 -0.29794 D81 1.72632 -0.00010 0.00000 0.06039 0.06029 1.78661 D82 -2.42941 0.00001 0.00000 0.05656 0.05664 -2.37277 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.106551 0.001800 NO RMS Displacement 0.016025 0.001200 NO Predicted change in Energy=-4.658450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372354 0.848707 0.066734 2 1 0 -1.507998 1.927866 0.013948 3 6 0 -1.695903 0.188876 1.238122 4 1 0 -2.161502 0.729687 2.058171 5 6 0 -1.698610 -1.222541 1.238655 6 1 0 -2.166877 -1.760956 2.058772 7 6 0 -1.376219 -1.884219 0.068017 8 1 0 -1.515308 -2.962946 0.015715 9 6 0 -0.366606 0.259144 -0.900299 10 6 0 -0.365774 -1.298326 -0.896355 11 1 0 -0.540640 0.649439 -1.912113 12 1 0 0.631335 0.621211 -0.617092 13 1 0 0.630760 -1.657807 -0.604949 14 1 0 -0.533192 -1.693750 -1.907223 15 6 0 -3.199018 0.174368 -1.161615 16 1 0 -2.871506 0.830179 -1.956622 17 6 0 -3.197977 -1.209078 -1.163062 18 1 0 -2.868875 -1.862477 -1.959415 19 8 0 -4.263352 0.625009 -0.384473 20 8 0 -4.262509 -1.663241 -0.388078 21 6 0 -5.060450 -0.519858 -0.116276 22 1 0 -5.950857 -0.519071 -0.769800 23 1 0 -5.356390 -0.521604 0.936517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088931 0.000000 3 C 1.382828 2.134947 0.000000 4 H 2.145400 2.457956 1.087078 0.000000 5 C 2.402064 3.385456 1.411420 2.167273 0.000000 6 H 3.377843 4.268821 2.167285 2.490649 1.087085 7 C 2.732930 3.814746 2.401888 3.377853 1.382805 8 H 3.814675 4.890819 3.385391 4.269044 2.134992 9 C 1.514684 2.218841 2.518891 3.492220 2.923140 10 C 2.559394 3.541419 2.921815 4.008329 2.518028 11 H 2.155758 2.505967 3.386848 4.289148 3.843508 12 H 2.129353 2.585015 3.007453 3.868945 3.503123 13 H 3.278146 4.220708 3.495785 4.537518 3.002383 14 H 3.326378 4.213936 3.845696 4.924307 3.387741 15 C 2.302233 2.704857 2.831661 3.428096 3.156561 16 H 2.518287 2.635757 3.464058 4.078329 3.974813 17 C 3.013267 3.752573 3.158510 3.899927 2.831348 18 H 3.700726 4.484735 3.975947 4.833289 3.465067 19 O 2.934535 3.073784 3.068358 3.224165 3.553292 20 O 3.856129 4.543678 3.558416 4.015528 3.068233 21 C 3.938085 4.316043 3.695520 3.833207 3.692095 22 H 4.851113 5.132325 4.757896 4.890401 4.755036 23 H 4.301955 4.654155 3.740977 3.609868 3.736569 6 7 8 9 10 6 H 0.000000 7 C 2.145563 0.000000 8 H 2.458334 1.088914 0.000000 9 C 4.009722 2.559484 3.541251 0.000000 10 C 3.491528 1.514688 2.219067 1.557475 0.000000 11 H 4.921644 3.322429 4.209018 1.098357 2.203664 12 H 4.545872 3.282808 4.225483 1.098720 2.181018 13 H 3.864301 2.128875 2.587319 2.180980 1.098737 14 H 4.289821 2.156049 2.504617 2.203507 1.098291 15 C 3.896369 3.012039 3.750164 2.845704 3.204132 16 H 4.830514 3.701757 4.485219 2.777845 3.454474 17 C 3.427529 2.300038 2.701286 3.200215 2.846132 18 H 4.080310 2.517732 2.635207 3.447369 2.777387 19 O 4.007179 3.851819 4.537105 3.947728 4.376340 20 O 3.223088 2.930448 3.065844 4.374471 3.946651 21 C 3.826737 3.933065 4.307451 4.822209 4.822293 22 H 4.884834 4.846946 5.124808 5.639726 5.640603 23 H 3.601172 4.295670 4.643483 5.374142 5.372984 11 12 13 14 15 11 H 0.000000 12 H 1.746825 0.000000 13 H 2.899007 2.279051 0.000000 14 H 2.343206 2.894755 1.746995 0.000000 15 C 2.802841 3.894583 4.281816 3.339525 0.000000 16 H 2.338287 3.756048 4.503661 3.440984 1.081382 17 C 3.328153 4.279214 3.895135 2.808872 1.383448 18 H 3.425295 4.496889 3.758179 2.342352 2.212288 19 O 4.024036 4.900212 5.404830 4.648603 1.392779 20 O 4.639341 5.405634 4.898076 4.026977 2.259686 21 C 5.002097 5.826600 5.824397 5.008152 2.244908 22 H 5.651615 6.681977 6.681436 5.659037 2.864785 23 H 5.716423 6.290674 6.285940 5.720492 3.088817 16 17 18 19 20 16 H 0.000000 17 C 2.212439 0.000000 18 H 2.692659 1.081395 0.000000 19 O 2.109734 2.259447 3.257697 0.000000 20 O 3.257662 1.392873 2.109742 2.288253 0.000000 21 C 3.162428 2.244904 3.162718 1.420569 1.420531 22 H 3.565309 2.865156 3.566306 2.074866 2.074935 23 H 4.046260 3.088625 4.046244 2.062637 2.062634 21 22 23 21 C 0.000000 22 H 1.104500 0.000000 23 H 1.093598 1.806908 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 -1.105427 -1.366917 0.284289 2 1 0 -0.968865 -2.446071 0.233815 3 6 0 -0.815131 -0.708960 1.465404 4 1 0 -0.373404 -1.251211 2.297619 5 6 0 -0.811743 0.702453 1.468085 6 1 0 -0.366818 1.239425 2.302026 7 6 0 -1.100250 1.366003 0.289690 8 1 0 -0.959191 2.444730 0.242964 9 6 0 -2.082861 -0.775411 -0.710200 10 6 0 -2.083036 0.782052 -0.703997 11 1 0 -1.880201 -1.164330 -1.717205 12 1 0 -3.088661 -1.137354 -0.456135 13 1 0 -3.087306 1.141644 -0.440638 14 1 0 -1.886628 1.178853 -1.709093 15 6 0 0.755899 -0.691774 -0.890413 16 1 0 0.450896 -1.346254 -1.695407 17 6 0 0.755583 0.691673 -0.889860 18 1 0 0.449677 1.346404 -1.694325 19 8 0 1.797385 -1.144113 -0.083860 20 8 0 1.797777 1.144139 -0.084131 21 6 0 2.587066 -0.000064 0.208667 22 1 0 3.495770 -0.000380 -0.419168 23 1 0 2.852826 -0.000005 1.269482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533010 0.9989838 0.9273769 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 649.1292447188 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000983 -0.000079 -0.000356 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) = -500.490586110 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 -0.000008391 -0.000063875 0.000044075 2 1 -0.000010459 -0.000002820 -0.000009551 3 6 0.000014270 0.000030548 -0.000046574 4 1 -0.000002224 0.000002414 0.000000342 5 6 0.000010995 -0.000018510 0.000022446 6 1 0.000001913 0.000001367 -0.000002710 7 6 -0.000005219 0.000043905 -0.000018325 8 1 0.000016990 -0.000002077 0.000004570 9 6 -0.000031384 0.000080677 0.000014270 10 6 0.000008386 -0.000082278 0.000023796 11 1 0.000007092 0.000018355 0.000010940 12 1 -0.000011073 0.000028577 -0.000006288 13 1 -0.000011230 -0.000030135 -0.000025521 14 1 -0.000007243 -0.000017670 0.000006376 15 6 -0.000059088 -0.000050320 -0.000029442 16 1 0.000012658 -0.000005914 -0.000002827 17 6 0.000016931 0.000052539 0.000021582 18 1 -0.000015765 0.000010317 -0.000018815 19 8 0.000070137 0.000015682 0.000034864 20 8 -0.000000286 -0.000005735 0.000029022 21 6 0.000006686 -0.000001898 -0.000060369 22 1 -0.000011127 -0.000008468 0.000005877 23 1 0.000007431 0.000005316 0.000002264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082278 RMS 0.000028096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089045 RMS 0.000014594 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 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00078 0.00255 0.00342 0.00511 Eigenvalues --- 0.01345 0.01446 0.01499 0.01602 0.02307 Eigenvalues --- 0.02393 0.02531 0.02829 0.03215 0.03535 Eigenvalues --- 0.03622 0.04080 0.04362 0.04645 0.05179 Eigenvalues --- 0.05189 0.05474 0.07092 0.07200 0.07503 Eigenvalues --- 0.07512 0.07949 0.08524 0.09170 0.09460 Eigenvalues --- 0.09553 0.10191 0.10659 0.10969 0.11804 Eigenvalues --- 0.11868 0.12643 0.14569 0.18598 0.18977 Eigenvalues --- 0.23066 0.25516 0.25799 0.25893 0.28657 Eigenvalues --- 0.29213 0.29885 0.30412 0.31512 0.31912 Eigenvalues --- 0.31966 0.32765 0.33976 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37431 0.38793 0.39116 Eigenvalues --- 0.41568 0.41595 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D76 1 -0.56297 -0.56092 -0.17557 0.17392 0.15532 D72 R18 D30 D4 D35 1 -0.15348 0.12334 0.11809 -0.11701 -0.11269 RFO step: Lambda0=1.705316888D-09 Lambda=-7.81502367D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212815 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R2 2.61317 -0.00005 0.00000 -0.00013 -0.00013 2.61303 R3 2.86234 -0.00004 0.00000 -0.00010 -0.00010 2.86223 R4 4.35059 -0.00002 0.00000 -0.00151 -0.00151 4.34908 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66720 0.00001 0.00000 0.00002 0.00002 2.66722 R7 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R8 2.61312 0.00001 0.00000 -0.00004 -0.00004 2.61309 R9 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R10 2.86235 -0.00004 0.00000 -0.00011 -0.00011 2.86224 R11 4.34644 0.00001 0.00000 0.00106 0.00106 4.34750 R12 2.94320 0.00009 0.00000 0.00036 0.00036 2.94356 R13 2.07559 -0.00001 0.00000 -0.00006 -0.00006 2.07553 R14 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R15 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R16 2.07547 0.00000 0.00000 0.00005 0.00005 2.07552 R17 2.04352 0.00000 0.00000 0.00003 0.00003 2.04354 R18 2.61434 -0.00004 0.00000 -0.00011 -0.00011 2.61423 R19 2.63197 -0.00004 0.00000 0.00010 0.00010 2.63207 R20 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R21 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63211 R22 2.68449 0.00000 0.00000 -0.00014 -0.00014 2.68435 R23 2.68441 -0.00002 0.00000 0.00007 0.00007 2.68448 R24 2.08720 0.00001 0.00000 0.00005 0.00005 2.08725 R25 2.06660 0.00000 0.00000 -0.00005 -0.00005 2.06655 A1 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A2 2.02362 -0.00001 0.00000 0.00005 0.00005 2.02367 A3 1.73714 -0.00001 0.00000 -0.00071 -0.00071 1.73643 A4 2.10651 0.00002 0.00000 -0.00033 -0.00033 2.10617 A5 1.69769 0.00001 0.00000 0.00064 0.00064 1.69833 A6 1.64305 -0.00001 0.00000 0.00068 0.00068 1.64373 A7 2.09653 0.00000 0.00000 0.00013 0.00013 2.09666 A8 2.06909 0.00000 0.00000 -0.00013 -0.00013 2.06896 A9 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A10 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A11 2.06887 -0.00001 0.00000 0.00002 0.00002 2.06889 A12 2.09682 0.00000 0.00000 -0.00011 -0.00011 2.09671 A13 2.07706 0.00000 0.00000 -0.00012 -0.00012 2.07693 A14 2.10532 0.00002 0.00000 0.00065 0.00065 2.10597 A15 1.69915 0.00000 0.00000 -0.00046 -0.00046 1.69869 A16 2.02397 -0.00001 0.00000 -0.00028 -0.00028 2.02369 A17 1.73545 0.00001 0.00000 0.00064 0.00064 1.73609 A18 1.64492 0.00000 0.00000 -0.00076 -0.00076 1.64416 A19 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A20 1.92262 -0.00001 0.00000 0.00008 0.00008 1.92270 A21 1.88627 -0.00001 0.00000 -0.00026 -0.00026 1.88601 A22 1.93667 0.00001 0.00000 0.00002 0.00002 1.93669 A23 1.90540 0.00002 0.00000 0.00024 0.00024 1.90564 A24 1.83824 -0.00001 0.00000 -0.00003 -0.00003 1.83821 A25 1.96932 -0.00003 0.00000 -0.00016 -0.00017 1.96916 A26 1.88560 0.00000 0.00000 0.00034 0.00034 1.88594 A27 1.92309 0.00000 0.00000 -0.00032 -0.00032 1.92276 A28 1.90533 0.00002 0.00000 0.00030 0.00031 1.90564 A29 1.93652 0.00002 0.00000 0.00015 0.00015 1.93666 A30 1.83855 -0.00001 0.00000 -0.00029 -0.00029 1.83826 A31 1.54511 0.00000 0.00000 0.00071 0.00071 1.54582 A32 1.86802 0.00001 0.00000 0.00018 0.00018 1.86820 A33 1.78631 -0.00004 0.00000 -0.00123 -0.00123 1.78508 A34 2.22114 0.00000 0.00000 -0.00016 -0.00016 2.22098 A35 2.03246 -0.00001 0.00000 0.00017 0.00017 2.03263 A36 1.90151 0.00002 0.00000 0.00009 0.00009 1.90159 A37 1.86876 0.00000 0.00000 -0.00019 -0.00019 1.86856 A38 1.54655 0.00001 0.00000 -0.00031 -0.00031 1.54624 A39 1.78424 -0.00001 0.00000 0.00047 0.00047 1.78472 A40 2.22084 -0.00001 0.00000 -0.00007 -0.00007 2.22076 A41 1.90171 0.00000 0.00000 -0.00013 -0.00013 1.90158 A42 2.03232 0.00000 0.00000 0.00027 0.00027 2.03259 A43 1.84770 -0.00001 0.00000 -0.00040 -0.00040 1.84730 A44 1.84764 -0.00002 0.00000 -0.00037 -0.00038 1.84726 A45 1.87274 0.00001 0.00000 -0.00009 -0.00009 1.87265 A46 1.91778 0.00002 0.00000 0.00018 0.00018 1.91796 A47 1.91228 -0.00001 0.00000 -0.00007 -0.00007 1.91221 A48 1.91792 0.00000 0.00000 0.00007 0.00007 1.91799 A49 1.91232 -0.00001 0.00000 -0.00018 -0.00018 1.91214 A50 1.92993 0.00000 0.00000 0.00008 0.00008 1.93001 D1 0.09500 0.00000 0.00000 0.00007 0.00007 0.09507 D2 2.98697 0.00000 0.00000 0.00021 0.00021 2.98718 D3 2.81088 0.00000 0.00000 -0.00061 -0.00061 2.81027 D4 -0.58033 0.00000 0.00000 -0.00047 -0.00047 -0.58080 D5 -1.74045 0.00000 0.00000 0.00051 0.00051 -1.73993 D6 1.15153 0.00000 0.00000 0.00065 0.00065 1.15218 D7 -3.00869 0.00001 0.00000 0.00291 0.00291 -3.00578 D8 -0.83379 0.00002 0.00000 0.00297 0.00297 -0.83083 D9 1.16597 -0.00001 0.00000 0.00283 0.00283 1.16880 D10 0.54625 0.00000 0.00000 0.00358 0.00358 0.54983 D11 2.72114 0.00001 0.00000 0.00363 0.00363 2.72477 D12 -1.56227 -0.00001 0.00000 0.00349 0.00349 -1.55879 D13 -1.21625 -0.00001 0.00000 0.00247 0.00247 -1.21378 D14 0.95865 0.00000 0.00000 0.00252 0.00252 0.96117 D15 2.95841 -0.00002 0.00000 0.00238 0.00238 2.96080 D16 0.92330 0.00000 0.00000 0.00215 0.00215 0.92545 D17 -3.11324 0.00000 0.00000 0.00228 0.00228 -3.11096 D18 -1.11483 0.00001 0.00000 0.00191 0.00191 -1.11293 D19 3.03742 0.00000 0.00000 0.00217 0.00217 3.03959 D20 -0.99912 0.00000 0.00000 0.00230 0.00230 -0.99681 D21 0.99929 0.00001 0.00000 0.00193 0.00193 1.00122 D22 -1.12205 0.00002 0.00000 0.00207 0.00207 -1.11999 D23 1.12460 0.00002 0.00000 0.00220 0.00220 1.12679 D24 3.12300 0.00003 0.00000 0.00183 0.00183 3.12483 D25 -2.89217 0.00000 0.00000 -0.00073 -0.00073 -2.89290 D26 0.00115 0.00000 0.00000 -0.00110 -0.00110 0.00005 D27 0.00073 0.00000 0.00000 -0.00057 -0.00057 0.00016 D28 2.89405 -0.00001 0.00000 -0.00095 -0.00095 2.89310 D29 -2.98756 0.00000 0.00000 0.00026 0.00026 -2.98730 D30 0.58152 0.00001 0.00000 -0.00034 -0.00034 0.58119 D31 -1.15319 0.00001 0.00000 0.00070 0.00070 -1.15249 D32 -0.09520 0.00000 0.00000 -0.00010 -0.00010 -0.09530 D33 -2.80931 0.00000 0.00000 -0.00069 -0.00069 -2.81000 D34 1.73917 0.00000 0.00000 0.00034 0.00034 1.73951 D35 -0.55466 0.00000 0.00000 0.00348 0.00348 -0.55119 D36 1.55338 0.00001 0.00000 0.00398 0.00398 1.55736 D37 -2.72979 -0.00001 0.00000 0.00365 0.00365 -2.72614 D38 3.00204 0.00000 0.00000 0.00287 0.00287 3.00491 D39 -1.17310 0.00002 0.00000 0.00338 0.00338 -1.16973 D40 0.82691 0.00000 0.00000 0.00305 0.00305 0.82996 D41 1.21048 0.00000 0.00000 0.00259 0.00259 1.21306 D42 -2.96467 0.00001 0.00000 0.00310 0.00310 -2.96157 D43 -0.96465 0.00000 0.00000 0.00277 0.00277 -0.96189 D44 0.99385 0.00000 0.00000 0.00235 0.00235 0.99621 D45 -3.04231 0.00000 0.00000 0.00212 0.00212 -3.04020 D46 -1.00416 0.00000 0.00000 0.00236 0.00236 -1.00179 D47 3.10808 0.00000 0.00000 0.00226 0.00226 3.11034 D48 -0.92808 0.00000 0.00000 0.00203 0.00203 -0.92606 D49 1.11007 0.00000 0.00000 0.00227 0.00227 1.11234 D50 -1.12926 -0.00001 0.00000 0.00191 0.00192 -1.12734 D51 1.11776 -0.00002 0.00000 0.00168 0.00168 1.11944 D52 -3.12727 -0.00001 0.00000 0.00192 0.00192 -3.12534 D53 0.00555 0.00000 0.00000 -0.00470 -0.00470 0.00086 D54 -2.09120 0.00000 0.00000 -0.00522 -0.00522 -2.09642 D55 2.17333 -0.00001 0.00000 -0.00514 -0.00514 2.16819 D56 -2.16165 0.00001 0.00000 -0.00478 -0.00478 -2.16643 D57 2.02479 0.00000 0.00000 -0.00531 -0.00531 2.01948 D58 0.00613 -0.00001 0.00000 -0.00522 -0.00522 0.00091 D59 2.10313 0.00000 0.00000 -0.00489 -0.00489 2.09824 D60 0.00638 0.00000 0.00000 -0.00542 -0.00542 0.00096 D61 -2.01229 -0.00001 0.00000 -0.00533 -0.00533 -2.01762 D62 0.00307 -0.00001 0.00000 -0.00270 -0.00270 0.00037 D63 -1.77074 -0.00002 0.00000 -0.00209 -0.00209 -1.77283 D64 1.92057 -0.00002 0.00000 -0.00231 -0.00231 1.91827 D65 1.77446 0.00000 0.00000 -0.00167 -0.00167 1.77279 D66 0.00066 -0.00001 0.00000 -0.00106 -0.00106 -0.00041 D67 -2.59121 -0.00001 0.00000 -0.00128 -0.00128 -2.59249 D68 -1.91637 0.00002 0.00000 -0.00141 -0.00141 -1.91779 D69 2.59301 0.00001 0.00000 -0.00081 -0.00081 2.59220 D70 0.00114 0.00001 0.00000 -0.00102 -0.00102 0.00012 D71 -2.15988 -0.00001 0.00000 -0.00039 -0.00039 -2.16027 D72 2.47288 0.00000 0.00000 -0.00062 -0.00062 2.47226 D73 -0.18613 -0.00002 0.00000 -0.00073 -0.00073 -0.18686 D74 2.15803 0.00000 0.00000 0.00229 0.00228 2.16031 D75 0.18434 0.00000 0.00000 0.00233 0.00233 0.18667 D76 -2.47418 0.00001 0.00000 0.00225 0.00225 -2.47194 D77 0.29864 0.00002 0.00000 0.00218 0.00218 0.30083 D78 -1.78600 0.00000 0.00000 0.00205 0.00205 -1.78395 D79 2.37350 0.00000 0.00000 0.00188 0.00188 2.37537 D80 -0.29794 -0.00001 0.00000 -0.00281 -0.00281 -0.30075 D81 1.78661 0.00001 0.00000 -0.00261 -0.00261 1.78400 D82 -2.37277 0.00001 0.00000 -0.00257 -0.00257 -2.37534 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009827 0.001800 NO RMS Displacement 0.002128 0.001200 NO Predicted change in Energy=-3.899101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373663 0.848311 0.066773 2 1 0 -1.510689 1.927276 0.013663 3 6 0 -1.696603 0.188386 1.238193 4 1 0 -2.163154 0.728666 2.058054 5 6 0 -1.697176 -1.223044 1.238976 6 1 0 -2.164292 -1.762030 2.059360 7 6 0 -1.374696 -1.884449 0.068231 8 1 0 -1.512476 -2.963374 0.016285 9 6 0 -0.366252 0.259865 -0.899121 10 6 0 -0.366363 -1.297801 -0.897802 11 1 0 -0.537832 0.651980 -1.910617 12 1 0 0.631174 0.621099 -0.613036 13 1 0 0.630735 -1.658691 -0.610150 14 1 0 -0.537082 -1.691578 -1.908790 15 6 0 -3.198554 0.173098 -1.162234 16 1 0 -2.870431 0.827334 -1.958306 17 6 0 -3.198411 -1.210291 -1.161538 18 1 0 -2.870419 -1.865081 -1.957222 19 8 0 -4.262537 0.625763 -0.385698 20 8 0 -4.262415 -1.662385 -0.384652 21 6 0 -5.060568 -0.518187 -0.116743 22 1 0 -5.949830 -0.518501 -0.771870 23 1 0 -5.358289 -0.517754 0.935524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382756 2.134895 0.000000 4 H 2.145416 2.458030 1.087081 0.000000 5 C 2.401922 3.385363 1.411430 2.167302 0.000000 6 H 3.377776 4.268847 2.167296 2.490697 1.087076 7 C 2.732760 3.814540 2.401891 3.377785 1.382785 8 H 3.814546 4.890651 3.385344 4.268884 2.134909 9 C 1.514628 2.218822 2.518542 3.491922 2.922642 10 C 2.559464 3.541380 2.922459 4.009004 2.518427 11 H 2.155744 2.505131 3.387134 4.289277 3.844441 12 H 2.129117 2.585813 3.005467 3.867113 3.500289 13 H 3.280380 4.223032 3.499224 4.541432 3.004700 14 H 3.324719 4.211869 3.844770 4.923165 3.387296 15 C 2.301434 2.703472 2.831633 3.427968 3.157397 16 H 2.518273 2.635798 3.464641 4.079353 3.975322 17 C 3.012689 3.751510 3.157600 3.898344 2.831314 18 H 3.701261 4.485000 3.975582 4.832204 3.464736 19 O 2.932550 3.070194 3.067954 3.223341 3.555100 20 O 3.853864 4.540520 3.555612 4.011339 3.067514 21 C 3.936275 4.312648 3.694775 3.831370 3.694212 22 H 4.849000 5.128826 4.757099 4.889051 4.756569 23 H 4.300942 4.651024 3.741416 3.608674 3.740758 6 7 8 9 10 6 H 0.000000 7 C 2.145470 0.000000 8 H 2.458098 1.088927 0.000000 9 C 4.009191 2.559455 3.541337 0.000000 10 C 3.491828 1.514632 2.218843 1.557666 0.000000 11 H 4.922756 3.324101 4.211136 1.098325 2.203824 12 H 4.542646 3.281068 4.223710 1.098724 2.181364 13 H 3.866411 2.129065 2.586111 2.181363 1.098722 14 H 4.289404 2.155785 2.504950 2.203802 1.098318 15 C 3.897831 3.012308 3.750896 2.845820 3.202307 16 H 4.831674 3.701060 4.484698 2.777554 3.451264 17 C 3.427535 2.300599 2.702396 3.201772 2.845647 18 H 4.079481 2.517940 2.635334 3.450481 2.777493 19 O 4.010299 3.853160 4.539420 3.946963 4.375217 20 O 3.222615 2.931440 3.068467 4.374907 3.946576 21 C 3.830272 3.935294 4.311101 4.822248 4.822179 22 H 4.887999 4.848035 5.127251 5.639006 5.638995 23 H 3.607333 4.299892 4.649337 5.375039 5.374838 11 12 13 14 15 11 H 0.000000 12 H 1.746782 0.000000 13 H 2.897579 2.279792 0.000000 14 H 2.343559 2.896943 1.746810 0.000000 15 C 2.805146 3.894758 4.280619 3.334336 0.000000 16 H 2.339667 3.756797 4.500668 3.433932 1.081397 17 C 3.332844 4.280253 3.894541 2.805832 1.383389 18 H 3.432015 4.499898 3.757030 2.340279 2.212206 19 O 4.024859 4.898991 5.404926 4.644232 1.392829 20 O 4.642992 5.404968 4.898345 4.025165 2.259520 21 C 5.004239 5.825822 5.825386 5.005018 2.244554 22 H 5.653007 6.680833 6.680571 5.653896 2.863602 23 H 5.718881 6.290365 6.289615 5.719443 3.089065 16 17 18 19 20 16 H 0.000000 17 C 2.212312 0.000000 18 H 2.692416 1.081408 0.000000 19 O 2.109901 2.259510 3.257605 0.000000 20 O 3.257715 1.392855 2.109909 2.288149 0.000000 21 C 3.162037 2.244601 3.162000 1.420498 1.420567 22 H 3.563930 2.863690 3.563862 2.074953 2.075037 23 H 4.046350 3.089069 4.046328 2.062506 2.062519 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093574 1.806963 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 -1.103333 -1.366458 0.286686 2 1 0 -0.964877 -2.445444 0.237862 3 6 0 -0.813862 -0.706143 1.466603 4 1 0 -0.370858 -1.246154 2.299598 5 6 0 -0.813276 0.705287 1.466926 6 1 0 -0.369695 1.244543 2.300095 7 6 0 -1.102274 1.366302 0.287250 8 1 0 -0.963043 2.445207 0.238885 9 6 0 -2.082819 -0.778323 -0.707700 10 6 0 -2.082706 0.779343 -0.706904 11 1 0 -1.882517 -1.170783 -1.713768 12 1 0 -3.087996 -1.139445 -0.450009 13 1 0 -3.087581 1.140346 -0.447880 14 1 0 -1.883260 1.172776 -1.712754 15 6 0 0.755829 -0.691689 -0.890090 16 1 0 0.450490 -1.346189 -1.694961 17 6 0 0.755701 0.691700 -0.889865 18 1 0 0.450514 1.346227 -1.694787 19 8 0 1.797258 -1.144109 -0.083422 20 8 0 1.797165 1.144040 -0.083151 21 6 0 2.587336 -0.000080 0.207762 22 1 0 3.494892 -0.000001 -0.421780 23 1 0 2.854975 -0.000162 1.268079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533905 0.9990774 0.9274549 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 649.1478169245 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000787 0.000012 -0.000216 Ang= 0.09 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) = -500.490586527 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 -0.000000538 0.000004089 -0.000005875 2 1 -0.000001693 -0.000000012 -0.000001937 3 6 0.000000127 -0.000002698 0.000005532 4 1 0.000000139 -0.000001041 -0.000000888 5 6 0.000002196 0.000000750 0.000002546 6 1 0.000001513 -0.000000836 0.000000609 7 6 0.000000529 -0.000005804 0.000000295 8 1 0.000002323 -0.000000462 0.000000385 9 6 -0.000003072 -0.000000493 -0.000002809 10 6 0.000000238 0.000003872 -0.000002106 11 1 -0.000000258 -0.000000861 -0.000001696 12 1 0.000000270 -0.000001875 0.000000325 13 1 0.000000714 0.000001222 -0.000000843 14 1 -0.000002346 0.000001752 -0.000001475 15 6 -0.000000615 0.000011522 -0.000004204 16 1 -0.000004235 -0.000001459 -0.000001052 17 6 0.000010624 -0.000008113 -0.000004648 18 1 -0.000000292 -0.000001007 0.000000132 19 8 0.000021575 0.000011998 0.000002687 20 8 -0.000026203 0.000021919 0.000002202 21 6 -0.000002523 -0.000032183 0.000010746 22 1 0.000005340 -0.000003118 -0.000000337 23 1 -0.000003812 0.000002837 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032183 RMS 0.000007220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020197 RMS 0.000003145 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 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00066 0.00249 0.00338 0.00525 Eigenvalues --- 0.01346 0.01446 0.01498 0.01603 0.02308 Eigenvalues --- 0.02398 0.02532 0.02826 0.03214 0.03532 Eigenvalues --- 0.03623 0.04080 0.04362 0.04642 0.05174 Eigenvalues --- 0.05189 0.05473 0.07047 0.07200 0.07503 Eigenvalues --- 0.07505 0.07953 0.08524 0.09164 0.09454 Eigenvalues --- 0.09552 0.10243 0.10661 0.10969 0.11804 Eigenvalues --- 0.11867 0.12645 0.14569 0.18597 0.18974 Eigenvalues --- 0.23039 0.25512 0.25806 0.25893 0.28655 Eigenvalues --- 0.29205 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31958 0.32774 0.33983 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37496 0.38793 0.39131 Eigenvalues --- 0.41571 0.41598 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56335 -0.56088 -0.17498 0.17416 0.15483 D72 R18 D30 D4 D35 1 -0.15405 0.12323 0.11748 -0.11743 -0.11184 RFO step: Lambda0=1.934802804D-10 Lambda=-3.75543665D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041858 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61303 0.00001 0.00000 0.00003 0.00003 2.61307 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R4 4.34908 -0.00001 0.00000 -0.00079 -0.00079 4.34829 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34750 0.00000 0.00000 0.00083 0.00083 4.34833 R12 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R13 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R18 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R19 2.63207 0.00000 0.00000 0.00005 0.00005 2.63212 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R21 2.63211 0.00001 0.00000 0.00002 0.00002 2.63213 R22 2.68435 0.00002 0.00000 0.00010 0.00010 2.68445 R23 2.68448 -0.00002 0.00000 -0.00014 -0.00014 2.68434 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A2 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A3 1.73643 0.00000 0.00000 -0.00015 -0.00015 1.73628 A4 2.10617 0.00000 0.00000 -0.00013 -0.00013 2.10605 A5 1.69833 0.00000 0.00000 0.00017 0.00017 1.69850 A6 1.64373 0.00000 0.00000 0.00025 0.00025 1.64398 A7 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 A8 2.06896 0.00000 0.00000 -0.00004 -0.00004 2.06893 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A11 2.06889 0.00000 0.00000 0.00005 0.00005 2.06894 A12 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09667 A13 2.07693 0.00000 0.00000 0.00002 0.00002 2.07696 A14 2.10597 0.00000 0.00000 0.00012 0.00012 2.10610 A15 1.69869 0.00000 0.00000 -0.00020 -0.00020 1.69849 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73609 0.00000 0.00000 0.00015 0.00015 1.73624 A18 1.64416 0.00000 0.00000 -0.00027 -0.00027 1.64389 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 A21 1.88601 0.00000 0.00000 -0.00006 -0.00006 1.88596 A22 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A23 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A24 1.83821 0.00000 0.00000 0.00005 0.00005 1.83825 A25 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A26 1.88594 0.00000 0.00000 0.00005 0.00005 1.88599 A27 1.92276 0.00000 0.00000 -0.00004 -0.00004 1.92272 A28 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A29 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83824 A31 1.54582 0.00000 0.00000 0.00030 0.00030 1.54612 A32 1.86820 0.00000 0.00000 0.00019 0.00019 1.86839 A33 1.78508 0.00000 0.00000 -0.00028 -0.00028 1.78480 A34 2.22098 0.00000 0.00000 -0.00012 -0.00012 2.22086 A35 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A36 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A37 1.86856 0.00000 0.00000 -0.00019 -0.00019 1.86837 A38 1.54624 0.00000 0.00000 -0.00025 -0.00025 1.54599 A39 1.78472 0.00000 0.00000 0.00014 0.00014 1.78486 A40 2.22076 0.00000 0.00000 0.00016 0.00016 2.22092 A41 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90155 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A43 1.84730 0.00000 0.00000 -0.00008 -0.00008 1.84721 A44 1.84726 0.00001 0.00000 -0.00001 -0.00001 1.84725 A45 1.87265 0.00000 0.00000 -0.00005 -0.00005 1.87260 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91218 A48 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A49 1.91214 0.00001 0.00000 0.00010 0.00010 1.91223 A50 1.93001 0.00000 0.00000 0.00003 0.00003 1.93004 D1 0.09507 0.00000 0.00000 0.00018 0.00018 0.09524 D2 2.98718 0.00000 0.00000 0.00008 0.00008 2.98726 D3 2.81027 0.00000 0.00000 -0.00011 -0.00011 2.81015 D4 -0.58080 0.00000 0.00000 -0.00022 -0.00022 -0.58102 D5 -1.73993 0.00000 0.00000 0.00026 0.00026 -1.73967 D6 1.15218 0.00000 0.00000 0.00016 0.00016 1.15234 D7 -3.00578 0.00000 0.00000 0.00052 0.00052 -3.00525 D8 -0.83083 0.00000 0.00000 0.00053 0.00053 -0.83030 D9 1.16880 0.00000 0.00000 0.00058 0.00058 1.16938 D10 0.54983 0.00000 0.00000 0.00081 0.00081 0.55064 D11 2.72477 0.00000 0.00000 0.00082 0.00082 2.72559 D12 -1.55879 0.00000 0.00000 0.00087 0.00087 -1.55792 D13 -1.21378 0.00000 0.00000 0.00048 0.00048 -1.21330 D14 0.96117 0.00000 0.00000 0.00049 0.00049 0.96166 D15 2.96080 0.00000 0.00000 0.00054 0.00054 2.96134 D16 0.92545 0.00000 0.00000 0.00029 0.00029 0.92574 D17 -3.11096 0.00000 0.00000 0.00032 0.00032 -3.11064 D18 -1.11293 0.00000 0.00000 0.00024 0.00024 -1.11269 D19 3.03959 0.00000 0.00000 0.00029 0.00029 3.03988 D20 -0.99681 0.00000 0.00000 0.00032 0.00032 -0.99650 D21 1.00122 0.00000 0.00000 0.00024 0.00024 1.00146 D22 -1.11999 0.00000 0.00000 0.00024 0.00024 -1.11974 D23 1.12679 0.00000 0.00000 0.00027 0.00027 1.12706 D24 3.12483 0.00000 0.00000 0.00019 0.00019 3.12501 D25 -2.89290 0.00000 0.00000 -0.00009 -0.00009 -2.89299 D26 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D27 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00003 D28 2.89310 0.00000 0.00000 -0.00014 -0.00014 2.89296 D29 -2.98730 0.00000 0.00000 0.00008 0.00008 -2.98722 D30 0.58119 0.00000 0.00000 -0.00028 -0.00028 0.58091 D31 -1.15249 0.00000 0.00000 0.00015 0.00015 -1.15234 D32 -0.09530 0.00000 0.00000 0.00013 0.00013 -0.09517 D33 -2.81000 0.00000 0.00000 -0.00023 -0.00023 -2.81023 D34 1.73951 0.00000 0.00000 0.00019 0.00019 1.73970 D35 -0.55119 0.00000 0.00000 0.00087 0.00087 -0.55032 D36 1.55736 0.00000 0.00000 0.00090 0.00090 1.55826 D37 -2.72614 0.00000 0.00000 0.00088 0.00088 -2.72526 D38 3.00491 0.00000 0.00000 0.00051 0.00051 3.00542 D39 -1.16973 0.00000 0.00000 0.00054 0.00054 -1.16918 D40 0.82996 0.00000 0.00000 0.00052 0.00052 0.83048 D41 1.21306 0.00000 0.00000 0.00049 0.00049 1.21355 D42 -2.96157 0.00000 0.00000 0.00052 0.00052 -2.96105 D43 -0.96189 0.00000 0.00000 0.00050 0.00050 -0.96139 D44 0.99621 0.00000 0.00000 0.00032 0.00032 0.99652 D45 -3.04020 0.00000 0.00000 0.00036 0.00036 -3.03984 D46 -1.00179 0.00000 0.00000 0.00036 0.00036 -1.00143 D47 3.11034 0.00000 0.00000 0.00033 0.00033 3.11067 D48 -0.92606 0.00000 0.00000 0.00036 0.00036 -0.92569 D49 1.11234 0.00000 0.00000 0.00037 0.00037 1.11271 D50 -1.12734 0.00000 0.00000 0.00028 0.00028 -1.12706 D51 1.11944 0.00000 0.00000 0.00032 0.00032 1.11976 D52 -3.12534 0.00000 0.00000 0.00032 0.00032 -3.12502 D53 0.00086 0.00000 0.00000 -0.00105 -0.00105 -0.00020 D54 -2.09642 0.00000 0.00000 -0.00112 -0.00112 -2.09754 D55 2.16819 0.00000 0.00000 -0.00109 -0.00109 2.16710 D56 -2.16643 0.00000 0.00000 -0.00110 -0.00110 -2.16753 D57 2.01948 0.00000 0.00000 -0.00117 -0.00117 2.01832 D58 0.00091 0.00000 0.00000 -0.00114 -0.00114 -0.00023 D59 2.09824 0.00000 0.00000 -0.00114 -0.00114 2.09710 D60 0.00096 0.00000 0.00000 -0.00120 -0.00120 -0.00024 D61 -2.01762 0.00000 0.00000 -0.00117 -0.00117 -2.01879 D62 0.00037 0.00000 0.00000 -0.00038 -0.00038 -0.00002 D63 -1.77283 0.00000 0.00000 0.00004 0.00004 -1.77279 D64 1.91827 0.00000 0.00000 -0.00033 -0.00033 1.91794 D65 1.77279 0.00000 0.00000 0.00013 0.00013 1.77292 D66 -0.00041 0.00000 0.00000 0.00054 0.00054 0.00014 D67 -2.59249 0.00000 0.00000 0.00018 0.00018 -2.59231 D68 -1.91779 0.00000 0.00000 -0.00014 -0.00014 -1.91793 D69 2.59220 0.00000 0.00000 0.00028 0.00028 2.59248 D70 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D71 -2.16027 0.00000 0.00000 -0.00035 -0.00035 -2.16062 D72 2.47226 0.00000 0.00000 -0.00055 -0.00055 2.47172 D73 -0.18686 0.00000 0.00000 -0.00027 -0.00027 -0.18714 D74 2.16031 0.00000 0.00000 0.00027 0.00027 2.16058 D75 0.18667 0.00000 0.00000 0.00043 0.00043 0.18710 D76 -2.47194 0.00000 0.00000 0.00007 0.00007 -2.47187 D77 0.30083 0.00000 0.00000 0.00054 0.00054 0.30136 D78 -1.78395 0.00001 0.00000 0.00063 0.00063 -1.78332 D79 2.37537 0.00001 0.00000 0.00061 0.00061 2.37598 D80 -0.30075 0.00000 0.00000 -0.00059 -0.00059 -0.30135 D81 1.78400 0.00000 0.00000 -0.00066 -0.00066 1.78333 D82 -2.37534 0.00000 0.00000 -0.00059 -0.00059 -2.37594 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001935 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.868033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373990 0.848212 0.066662 2 1 0 -1.511272 1.927141 0.013473 3 6 0 -1.696723 0.188305 1.238170 4 1 0 -2.163511 0.728482 2.057959 5 6 0 -1.696863 -1.223130 1.239047 6 1 0 -2.163734 -1.762202 2.059517 7 6 0 -1.374261 -1.884570 0.068373 8 1 0 -1.511794 -2.963531 0.016511 9 6 0 -0.366186 0.259951 -0.898935 10 6 0 -0.366448 -1.297714 -0.898072 11 1 0 -0.537209 0.652357 -1.910408 12 1 0 0.631124 0.620987 -0.612196 13 1 0 0.630808 -1.658774 -0.611174 14 1 0 -0.537834 -1.691184 -1.909071 15 6 0 -3.198421 0.172942 -1.162216 16 1 0 -2.870417 0.826906 -1.958572 17 6 0 -3.198581 -1.210457 -1.161343 18 1 0 -2.870635 -1.865556 -1.956783 19 8 0 -4.262258 0.625910 -0.385607 20 8 0 -4.262558 -1.662181 -0.384186 21 6 0 -5.060635 -0.517900 -0.116803 22 1 0 -5.949562 -0.518198 -0.772386 23 1 0 -5.358862 -0.517184 0.935319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382775 2.134906 0.000000 4 H 2.145447 2.458073 1.087077 0.000000 5 C 2.401914 3.385363 1.411434 2.167294 0.000000 6 H 3.377785 4.268870 2.167299 2.490684 1.087078 7 C 2.732782 3.814567 2.401919 3.377781 1.382770 8 H 3.814563 4.890673 3.385368 4.268864 2.134910 9 C 1.514628 2.218836 2.518468 3.491865 2.922533 10 C 2.559463 3.541359 2.922569 4.009117 2.518500 11 H 2.155775 2.505033 3.387234 4.289357 3.844647 12 H 2.129076 2.585993 3.004986 3.866687 3.499627 13 H 3.280802 4.223444 3.499882 4.542189 3.005188 14 H 3.324336 4.211417 3.844558 4.922899 3.387192 15 C 2.301016 2.702948 2.831463 3.427709 3.157493 16 H 2.518197 2.635668 3.464754 4.079451 3.975505 17 C 3.012515 3.751229 3.157494 3.898045 2.831464 18 H 3.701191 4.484900 3.975442 4.831896 3.464648 19 O 2.931903 3.069265 3.067592 3.222775 3.555236 20 O 3.853461 4.539927 3.555256 4.010653 3.067645 21 C 3.935895 4.311980 3.694669 3.830977 3.694677 22 H 4.848395 5.127930 4.756902 4.888686 4.756915 23 H 4.300939 4.650642 3.741750 3.608639 3.741771 6 7 8 9 10 6 H 0.000000 7 C 2.145436 0.000000 8 H 2.458066 1.088927 0.000000 9 C 4.009080 2.559467 3.541369 0.000000 10 C 3.491893 1.514630 2.218834 1.557666 0.000000 11 H 4.923005 3.324489 4.211588 1.098320 2.203806 12 H 4.541902 3.280634 4.223286 1.098724 2.181351 13 H 3.866879 2.129101 2.585947 2.181355 1.098724 14 H 4.289322 2.155758 2.505061 2.203807 1.098322 15 C 3.898067 3.012518 3.751210 2.845776 3.201980 16 H 4.831968 3.701228 4.484888 2.777668 3.450874 17 C 3.427721 2.301037 2.702935 3.202096 2.845681 18 H 4.079346 2.518086 2.635506 3.450955 2.777457 19 O 4.010675 3.853457 4.539916 3.946747 4.374961 20 O 3.222849 2.931984 3.069328 4.375074 3.946719 21 C 3.831017 3.935915 4.311978 4.822306 4.822228 22 H 4.888733 4.848425 5.127942 5.638760 5.638670 23 H 3.608703 4.300975 4.650672 5.375430 5.375384 11 12 13 14 15 11 H 0.000000 12 H 1.746809 0.000000 13 H 2.897171 2.279762 0.000000 14 H 2.343541 2.897324 1.746800 0.000000 15 C 2.805651 3.894699 4.280401 3.333389 0.000000 16 H 2.340224 3.757116 4.500296 3.432808 1.081405 17 C 3.333778 4.280467 3.894598 2.805311 1.383399 18 H 3.433208 4.500349 3.756798 2.339796 2.212297 19 O 4.025135 4.898628 5.404883 4.643404 1.392857 20 O 4.643777 5.404903 4.898629 4.024883 2.259512 21 C 5.004788 5.825685 5.825678 5.004453 2.244548 22 H 5.653217 6.680482 6.680432 5.652853 2.863288 23 H 5.719644 6.290483 6.290550 5.719366 3.089245 16 17 18 19 20 16 H 0.000000 17 C 2.212264 0.000000 18 H 2.692463 1.081402 0.000000 19 O 2.109938 2.259517 3.257701 0.000000 20 O 3.257653 1.392866 2.109946 2.288091 0.000000 21 C 3.161909 2.244536 3.161931 1.420550 1.420492 22 H 3.563352 2.863286 3.563420 2.074988 2.074940 23 H 4.046423 3.089245 4.046435 2.062535 2.062521 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093572 1.806981 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 -1.102821 -1.366395 0.286898 2 1 0 -0.963991 -2.445340 0.238264 3 6 0 -0.813594 -0.705775 1.466726 4 1 0 -0.370267 -1.245429 2.299775 5 6 0 -0.813598 0.705660 1.466784 6 1 0 -0.370296 1.245255 2.299886 7 6 0 -1.102828 1.366388 0.287023 8 1 0 -0.963966 2.445333 0.238465 9 6 0 -2.082804 -0.778795 -0.707315 10 6 0 -2.082697 0.778870 -0.707353 11 1 0 -1.883049 -1.171771 -1.713285 12 1 0 -3.087836 -1.139765 -0.448846 13 1 0 -3.087740 1.139997 -0.449145 14 1 0 -1.882658 1.171770 -1.713298 15 6 0 0.755766 -0.691655 -0.889986 16 1 0 0.450600 -1.346114 -1.694967 17 6 0 0.755786 0.691744 -0.889915 18 1 0 0.450542 1.346349 -1.694743 19 8 0 1.797123 -1.144065 -0.083169 20 8 0 1.797191 1.144026 -0.083075 21 6 0 2.587436 -0.000019 0.207567 22 1 0 3.494649 -0.000012 -0.422469 23 1 0 2.855618 -0.000094 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534199 0.9990769 0.9274514 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 649.1483993610 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000000 -0.000046 Ang= 0.01 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) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000001069 0.000000744 0.000002115 2 1 -0.000000594 -0.000000079 -0.000001264 3 6 -0.000001280 -0.000000611 -0.000002064 4 1 0.000001572 0.000000385 0.000000257 5 6 0.000002413 0.000000647 0.000001421 6 1 0.000001770 0.000000365 0.000000165 7 6 -0.000001296 -0.000000389 -0.000003710 8 1 0.000001036 -0.000000021 0.000000480 9 6 -0.000000327 -0.000002753 -0.000001209 10 6 0.000001053 0.000001105 -0.000001029 11 1 -0.000001572 -0.000000326 -0.000000847 12 1 0.000000069 -0.000000261 -0.000002114 13 1 -0.000000338 0.000000638 -0.000001090 14 1 -0.000000162 0.000000031 -0.000001205 15 6 0.000001410 0.000000434 -0.000000684 16 1 0.000001487 0.000001047 0.000002226 17 6 -0.000006993 -0.000000204 0.000006516 18 1 -0.000004480 0.000001305 -0.000001344 19 8 -0.000010386 -0.000009197 0.000001939 20 8 0.000012263 -0.000014146 -0.000000026 21 6 0.000002127 0.000020863 -0.000001892 22 1 -0.000000511 0.000001717 0.000002242 23 1 0.000001669 -0.000001295 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020863 RMS 0.000004169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012765 RMS 0.000001739 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 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00043 0.00244 0.00351 0.00534 Eigenvalues --- 0.01346 0.01446 0.01498 0.01603 0.02309 Eigenvalues --- 0.02410 0.02534 0.02824 0.03213 0.03527 Eigenvalues --- 0.03624 0.04080 0.04362 0.04639 0.05170 Eigenvalues --- 0.05190 0.05472 0.07012 0.07199 0.07499 Eigenvalues --- 0.07504 0.07956 0.08524 0.09159 0.09471 Eigenvalues --- 0.09551 0.10278 0.10662 0.10971 0.11805 Eigenvalues --- 0.11867 0.12650 0.14570 0.18596 0.18969 Eigenvalues --- 0.23025 0.25509 0.25816 0.25893 0.28652 Eigenvalues --- 0.29210 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31954 0.32781 0.33988 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37547 0.38793 0.39143 Eigenvalues --- 0.41572 0.41601 0.43839 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56475 -0.55978 -0.17472 0.17411 0.15465 D72 R18 D4 D30 D10 1 -0.15430 0.12309 -0.11763 0.11710 0.11178 RFO step: Lambda0=2.037942731D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009510 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34829 0.00000 0.00000 0.00000 0.00000 4.34829 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R11 4.34833 0.00000 0.00000 0.00002 0.00002 4.34835 R12 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63212 0.00000 0.00000 0.00002 0.00002 2.63214 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63213 -0.00001 0.00000 -0.00003 -0.00003 2.63211 R22 2.68445 -0.00001 0.00000 -0.00009 -0.00009 2.68436 R23 2.68434 0.00001 0.00000 0.00009 0.00009 2.68443 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 A2 2.02369 0.00000 0.00000 0.00001 0.00001 2.02369 A3 1.73628 0.00000 0.00000 -0.00004 -0.00004 1.73624 A4 2.10605 0.00000 0.00000 -0.00001 -0.00001 2.10604 A5 1.69850 0.00000 0.00000 0.00001 0.00001 1.69851 A6 1.64398 0.00000 0.00000 -0.00001 -0.00001 1.64397 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A9 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A10 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A11 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A12 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A15 1.69849 0.00000 0.00000 -0.00002 -0.00002 1.69846 A16 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73624 0.00000 0.00000 0.00004 0.00004 1.73628 A18 1.64389 0.00000 0.00000 0.00001 0.00001 1.64390 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A21 1.88596 0.00000 0.00000 0.00000 0.00000 1.88595 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 A27 1.92272 0.00000 0.00000 0.00000 0.00000 1.92273 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A31 1.54612 0.00000 0.00000 -0.00003 -0.00003 1.54609 A32 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A33 1.78480 0.00000 0.00000 -0.00001 -0.00001 1.78479 A34 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A35 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A36 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A37 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A38 1.54599 0.00000 0.00000 0.00003 0.00003 1.54602 A39 1.78486 0.00000 0.00000 0.00000 0.00000 1.78485 A40 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22088 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03264 0.00000 0.00000 0.00001 0.00001 2.03266 A43 1.84721 0.00000 0.00000 -0.00001 -0.00001 1.84721 A44 1.84725 -0.00001 0.00000 -0.00006 -0.00006 1.84719 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91218 0.00000 0.00000 0.00004 0.00004 1.91222 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91223 0.00000 0.00000 -0.00006 -0.00006 1.91218 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 0.09524 0.00000 0.00000 -0.00005 -0.00005 0.09520 D2 2.98726 0.00000 0.00000 0.00000 0.00000 2.98726 D3 2.81015 0.00000 0.00000 -0.00001 -0.00001 2.81014 D4 -0.58102 0.00000 0.00000 0.00004 0.00004 -0.58098 D5 -1.73967 0.00000 0.00000 -0.00001 -0.00001 -1.73969 D6 1.15234 0.00000 0.00000 0.00003 0.00003 1.15238 D7 -3.00525 0.00000 0.00000 0.00009 0.00009 -3.00516 D8 -0.83030 0.00000 0.00000 0.00009 0.00009 -0.83021 D9 1.16938 0.00000 0.00000 0.00009 0.00009 1.16947 D10 0.55064 0.00000 0.00000 0.00006 0.00006 0.55069 D11 2.72559 0.00000 0.00000 0.00006 0.00006 2.72565 D12 -1.55792 0.00000 0.00000 0.00006 0.00006 -1.55786 D13 -1.21330 0.00000 0.00000 0.00005 0.00005 -1.21325 D14 0.96166 0.00000 0.00000 0.00005 0.00005 0.96171 D15 2.96134 0.00000 0.00000 0.00004 0.00004 2.96138 D16 0.92574 0.00000 0.00000 0.00010 0.00010 0.92584 D17 -3.11064 0.00000 0.00000 0.00012 0.00012 -3.11052 D18 -1.11269 0.00000 0.00000 0.00011 0.00011 -1.11258 D19 3.03988 0.00000 0.00000 0.00011 0.00011 3.03999 D20 -0.99650 0.00000 0.00000 0.00013 0.00013 -0.99637 D21 1.00146 0.00000 0.00000 0.00011 0.00011 1.00157 D22 -1.11974 0.00000 0.00000 0.00010 0.00010 -1.11964 D23 1.12706 0.00000 0.00000 0.00012 0.00012 1.12718 D24 3.12501 0.00000 0.00000 0.00011 0.00011 3.12512 D25 -2.89299 0.00000 0.00000 -0.00005 -0.00005 -2.89304 D26 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D27 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D28 2.89296 0.00000 0.00000 -0.00003 -0.00003 2.89293 D29 -2.98722 0.00000 0.00000 0.00000 0.00000 -2.98722 D30 0.58091 0.00000 0.00000 0.00003 0.00003 0.58094 D31 -1.15234 0.00000 0.00000 0.00003 0.00003 -1.15231 D32 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D33 -2.81023 0.00000 0.00000 0.00000 0.00000 -2.81023 D34 1.73970 0.00000 0.00000 0.00000 0.00000 1.73971 D35 -0.55032 0.00000 0.00000 0.00006 0.00006 -0.55026 D36 1.55826 0.00000 0.00000 0.00006 0.00006 1.55832 D37 -2.72526 0.00000 0.00000 0.00006 0.00006 -2.72520 D38 3.00542 0.00000 0.00000 0.00010 0.00010 3.00552 D39 -1.16918 0.00000 0.00000 0.00009 0.00009 -1.16909 D40 0.83048 0.00000 0.00000 0.00009 0.00009 0.83057 D41 1.21355 0.00000 0.00000 0.00004 0.00004 1.21359 D42 -2.96105 0.00000 0.00000 0.00004 0.00004 -2.96101 D43 -0.96139 0.00000 0.00000 0.00004 0.00004 -0.96135 D44 0.99652 0.00000 0.00000 0.00013 0.00013 0.99666 D45 -3.03984 0.00000 0.00000 0.00010 0.00010 -3.03974 D46 -1.00143 0.00000 0.00000 0.00012 0.00012 -1.00131 D47 3.11067 0.00000 0.00000 0.00013 0.00013 3.11079 D48 -0.92569 0.00000 0.00000 0.00009 0.00009 -0.92560 D49 1.11271 0.00000 0.00000 0.00011 0.00011 1.11283 D50 -1.12706 0.00000 0.00000 0.00013 0.00013 -1.12693 D51 1.11976 0.00000 0.00000 0.00010 0.00010 1.11986 D52 -3.12502 0.00000 0.00000 0.00012 0.00012 -3.12490 D53 -0.00020 0.00000 0.00000 -0.00010 -0.00010 -0.00029 D54 -2.09754 0.00000 0.00000 -0.00009 -0.00009 -2.09763 D55 2.16710 0.00000 0.00000 -0.00009 -0.00009 2.16701 D56 -2.16753 0.00000 0.00000 -0.00010 -0.00010 -2.16762 D57 2.01832 0.00000 0.00000 -0.00009 -0.00009 2.01822 D58 -0.00023 0.00000 0.00000 -0.00009 -0.00009 -0.00032 D59 2.09710 0.00000 0.00000 -0.00009 -0.00009 2.09701 D60 -0.00024 0.00000 0.00000 -0.00009 -0.00009 -0.00033 D61 -2.01879 0.00000 0.00000 -0.00009 -0.00009 -2.01888 D62 -0.00002 0.00000 0.00000 -0.00015 -0.00015 -0.00017 D63 -1.77279 0.00000 0.00000 -0.00017 -0.00017 -1.77297 D64 1.91794 0.00000 0.00000 -0.00015 -0.00015 1.91779 D65 1.77292 0.00000 0.00000 -0.00018 -0.00018 1.77274 D66 0.00014 0.00000 0.00000 -0.00020 -0.00020 -0.00006 D67 -2.59231 0.00000 0.00000 -0.00018 -0.00018 -2.59249 D68 -1.91793 0.00000 0.00000 -0.00013 -0.00013 -1.91806 D69 2.59248 0.00000 0.00000 -0.00016 -0.00016 2.59232 D70 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D71 -2.16062 0.00000 0.00000 0.00000 0.00000 -2.16062 D72 2.47172 0.00000 0.00000 0.00004 0.00004 2.47176 D73 -0.18714 0.00000 0.00000 -0.00001 -0.00001 -0.18714 D74 2.16058 0.00000 0.00000 0.00020 0.00020 2.16078 D75 0.18710 0.00000 0.00000 0.00020 0.00020 0.18730 D76 -2.47187 0.00000 0.00000 0.00024 0.00024 -2.47163 D77 0.30136 0.00000 0.00000 0.00013 0.00013 0.30150 D78 -1.78332 0.00000 0.00000 0.00013 0.00013 -1.78320 D79 2.37598 0.00000 0.00000 0.00009 0.00009 2.37607 D80 -0.30135 0.00000 0.00000 -0.00021 -0.00021 -0.30155 D81 1.78333 0.00000 0.00000 -0.00020 -0.00020 1.78313 D82 -2.37594 0.00000 0.00000 -0.00022 -0.00022 -2.37616 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.684503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,17) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5577 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0987 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0001 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.9487 -DE/DX = 0.0 ! ! A3 A(2,1,15) 99.4813 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.6676 -DE/DX = 0.0 ! ! A5 A(3,1,15) 97.3168 -DE/DX = 0.0 ! ! A6 A(9,1,15) 94.1932 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1312 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5408 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7619 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7623 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5415 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1305 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.0008 -DE/DX = 0.0 ! ! A14 A(5,7,10) 120.6705 -DE/DX = 0.0 ! ! A15 A(5,7,17) 97.3161 -DE/DX = 0.0 ! ! A16 A(8,7,10) 115.9484 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.4793 -DE/DX = 0.0 ! ! A18 A(10,7,17) 94.1878 -DE/DX = 0.0 ! ! A19 A(1,9,10) 112.8252 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1655 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.0573 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.9628 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1841 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.3241 -DE/DX = 0.0 ! ! A25 A(7,10,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(7,10,13) 108.0591 -DE/DX = 0.0 ! ! A27 A(7,10,14) 110.164 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.1844 -DE/DX = 0.0 ! ! A29 A(9,10,14) 110.9628 -DE/DX = 0.0 ! ! A30 A(13,10,14) 105.3233 -DE/DX = 0.0 ! ! A31 A(1,15,16) 88.5861 -DE/DX = 0.0 ! ! A32 A(1,15,17) 107.0509 -DE/DX = 0.0 ! ! A33 A(1,15,19) 102.2617 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2458 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4614 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9515 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.05 -DE/DX = 0.0 ! ! A38 A(7,17,18) 88.5786 -DE/DX = 0.0 ! ! A39 A(7,17,20) 102.2647 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2496 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9506 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4618 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8376 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8396 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2921 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8902 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.56 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8904 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5629 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5832 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.4571 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 171.1574 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 161.0099 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.2898 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) -99.6759 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 66.0244 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.1884 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -47.5725 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 67.0005 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 31.5491 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 156.1649 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -89.262 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) -69.5168 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 55.0991 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) 169.6722 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 53.041 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -178.2265 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) -63.7522 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 174.1725 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -57.095 -DE/DX = 0.0 ! ! D21 D(3,1,15,19) 57.3793 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) -64.1566 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) 64.5758 -DE/DX = 0.0 ! ! D24 D(9,1,15,19) 179.0501 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -165.7559 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0001 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0015 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 165.7545 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -171.1549 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 33.2836 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -66.0244 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.4528 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -161.0143 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 99.6776 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -31.531 -DE/DX = 0.0 ! ! D36 D(5,7,10,13) 89.2818 -DE/DX = 0.0 ! ! D37 D(5,7,10,14) -156.1458 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 172.1978 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -66.9893 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 47.583 -DE/DX = 0.0 ! ! D41 D(17,7,10,9) 69.5312 -DE/DX = 0.0 ! ! D42 D(17,7,10,13) -169.6559 -DE/DX = 0.0 ! ! D43 D(17,7,10,14) -55.0836 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 57.0966 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -174.1699 -DE/DX = 0.0 ! ! D46 D(5,7,17,20) -57.3778 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 178.2282 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -53.0383 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 63.7538 -DE/DX = 0.0 ! ! D50 D(10,7,17,15) -64.576 -DE/DX = 0.0 ! ! D51 D(10,7,17,18) 64.1575 -DE/DX = 0.0 ! ! D52 D(10,7,17,20) -179.0503 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) -0.0112 -DE/DX = 0.0 ! ! D54 D(1,9,10,13) -120.1801 -DE/DX = 0.0 ! ! D55 D(1,9,10,14) 124.1659 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -124.1901 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 115.641 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -0.0131 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) 120.155 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) -0.0139 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -115.6679 -DE/DX = 0.0 ! ! D62 D(1,15,17,7) -0.001 -DE/DX = 0.0 ! ! D63 D(1,15,17,18) -101.5736 -DE/DX = 0.0 ! ! D64 D(1,15,17,20) 109.89 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 101.5807 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.008 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -148.5283 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -109.8893 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 148.5381 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0017 -DE/DX = 0.0 ! ! D71 D(1,15,19,21) -123.7943 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 141.6188 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -10.722 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) 123.7922 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 10.7199 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -141.6278 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 17.2667 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -102.1768 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 136.1338 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -17.2659 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 102.1775 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -136.1311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373990 0.848212 0.066662 2 1 0 -1.511272 1.927141 0.013473 3 6 0 -1.696723 0.188305 1.238170 4 1 0 -2.163511 0.728482 2.057959 5 6 0 -1.696863 -1.223130 1.239047 6 1 0 -2.163734 -1.762202 2.059517 7 6 0 -1.374261 -1.884570 0.068373 8 1 0 -1.511794 -2.963531 0.016511 9 6 0 -0.366186 0.259951 -0.898935 10 6 0 -0.366448 -1.297714 -0.898072 11 1 0 -0.537209 0.652357 -1.910408 12 1 0 0.631124 0.620987 -0.612196 13 1 0 0.630808 -1.658774 -0.611174 14 1 0 -0.537834 -1.691184 -1.909071 15 6 0 -3.198421 0.172942 -1.162216 16 1 0 -2.870417 0.826906 -1.958572 17 6 0 -3.198581 -1.210457 -1.161343 18 1 0 -2.870635 -1.865556 -1.956783 19 8 0 -4.262258 0.625910 -0.385607 20 8 0 -4.262558 -1.662181 -0.384186 21 6 0 -5.060635 -0.517900 -0.116803 22 1 0 -5.949562 -0.518198 -0.772386 23 1 0 -5.358862 -0.517184 0.935319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382775 2.134906 0.000000 4 H 2.145447 2.458073 1.087077 0.000000 5 C 2.401914 3.385363 1.411434 2.167294 0.000000 6 H 3.377785 4.268870 2.167299 2.490684 1.087078 7 C 2.732782 3.814567 2.401919 3.377781 1.382770 8 H 3.814563 4.890673 3.385368 4.268864 2.134910 9 C 1.514628 2.218836 2.518468 3.491865 2.922533 10 C 2.559463 3.541359 2.922569 4.009117 2.518500 11 H 2.155775 2.505033 3.387234 4.289357 3.844647 12 H 2.129076 2.585993 3.004986 3.866687 3.499627 13 H 3.280802 4.223444 3.499882 4.542189 3.005188 14 H 3.324336 4.211417 3.844558 4.922899 3.387192 15 C 2.301016 2.702948 2.831463 3.427709 3.157493 16 H 2.518197 2.635668 3.464754 4.079451 3.975505 17 C 3.012515 3.751229 3.157494 3.898045 2.831464 18 H 3.701191 4.484900 3.975442 4.831896 3.464648 19 O 2.931903 3.069265 3.067592 3.222775 3.555236 20 O 3.853461 4.539927 3.555256 4.010653 3.067645 21 C 3.935895 4.311980 3.694669 3.830977 3.694677 22 H 4.848395 5.127930 4.756902 4.888686 4.756915 23 H 4.300939 4.650642 3.741750 3.608639 3.741771 6 7 8 9 10 6 H 0.000000 7 C 2.145436 0.000000 8 H 2.458066 1.088927 0.000000 9 C 4.009080 2.559467 3.541369 0.000000 10 C 3.491893 1.514630 2.218834 1.557666 0.000000 11 H 4.923005 3.324489 4.211588 1.098320 2.203806 12 H 4.541902 3.280634 4.223286 1.098724 2.181351 13 H 3.866879 2.129101 2.585947 2.181355 1.098724 14 H 4.289322 2.155758 2.505061 2.203807 1.098322 15 C 3.898067 3.012518 3.751210 2.845776 3.201980 16 H 4.831968 3.701228 4.484888 2.777668 3.450874 17 C 3.427721 2.301037 2.702935 3.202096 2.845681 18 H 4.079346 2.518086 2.635506 3.450955 2.777457 19 O 4.010675 3.853457 4.539916 3.946747 4.374961 20 O 3.222849 2.931984 3.069328 4.375074 3.946719 21 C 3.831017 3.935915 4.311978 4.822306 4.822228 22 H 4.888733 4.848425 5.127942 5.638760 5.638670 23 H 3.608703 4.300975 4.650672 5.375430 5.375384 11 12 13 14 15 11 H 0.000000 12 H 1.746809 0.000000 13 H 2.897171 2.279762 0.000000 14 H 2.343541 2.897324 1.746800 0.000000 15 C 2.805651 3.894699 4.280401 3.333389 0.000000 16 H 2.340224 3.757116 4.500296 3.432808 1.081405 17 C 3.333778 4.280467 3.894598 2.805311 1.383399 18 H 3.433208 4.500349 3.756798 2.339796 2.212297 19 O 4.025135 4.898628 5.404883 4.643404 1.392857 20 O 4.643777 5.404903 4.898629 4.024883 2.259512 21 C 5.004788 5.825685 5.825678 5.004453 2.244548 22 H 5.653217 6.680482 6.680432 5.652853 2.863288 23 H 5.719644 6.290483 6.290550 5.719366 3.089245 16 17 18 19 20 16 H 0.000000 17 C 2.212264 0.000000 18 H 2.692463 1.081402 0.000000 19 O 2.109938 2.259517 3.257701 0.000000 20 O 3.257653 1.392866 2.109946 2.288091 0.000000 21 C 3.161909 2.244536 3.161931 1.420550 1.420492 22 H 3.563352 2.863286 3.563420 2.074988 2.074940 23 H 4.046423 3.089245 4.046435 2.062535 2.062521 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093572 1.806981 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 -1.102821 -1.366395 0.286898 2 1 0 -0.963991 -2.445340 0.238264 3 6 0 -0.813594 -0.705775 1.466726 4 1 0 -0.370267 -1.245429 2.299775 5 6 0 -0.813598 0.705660 1.466784 6 1 0 -0.370296 1.245255 2.299886 7 6 0 -1.102828 1.366388 0.287023 8 1 0 -0.963966 2.445333 0.238465 9 6 0 -2.082804 -0.778795 -0.707315 10 6 0 -2.082697 0.778870 -0.707353 11 1 0 -1.883049 -1.171771 -1.713285 12 1 0 -3.087836 -1.139765 -0.448846 13 1 0 -3.087740 1.139997 -0.449145 14 1 0 -1.882658 1.171770 -1.713298 15 6 0 0.755766 -0.691655 -0.889986 16 1 0 0.450600 -1.346114 -1.694967 17 6 0 0.755786 0.691744 -0.889915 18 1 0 0.450542 1.346349 -1.694743 19 8 0 1.797123 -1.144065 -0.083169 20 8 0 1.797191 1.144026 -0.083075 21 6 0 2.587436 -0.000019 0.207567 22 1 0 3.494649 -0.000012 -0.422469 23 1 0 2.855618 -0.000094 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534199 0.9990769 0.9274514 ********************************************************************** 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 -19.16814 -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 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -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 -- -0.32850 -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 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 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 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996751 0.361728 0.567551 -0.049075 -0.040454 0.005863 2 H 0.361728 0.610156 -0.038391 -0.007911 0.007059 -0.000146 3 C 0.567551 -0.038391 4.863762 0.366954 0.513840 -0.050071 4 H -0.049075 -0.007911 0.366954 0.612033 -0.050070 -0.007056 5 C -0.040454 0.007059 0.513840 -0.050070 4.863725 0.366954 6 H 0.005863 -0.000146 -0.050071 -0.007056 0.366954 0.612036 7 C -0.023076 0.000197 -0.040451 0.005863 0.567568 -0.049076 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038390 -0.007911 9 C 0.371235 -0.053190 -0.024796 0.005622 -0.030115 -0.000116 10 C -0.035090 0.005215 -0.030119 -0.000116 -0.024796 0.005622 11 H -0.037705 -0.001212 0.003490 -0.000185 0.000899 0.000016 12 H -0.034292 -0.000542 -0.005808 -0.000064 0.001828 -0.000002 13 H 0.002206 -0.000109 0.001826 -0.000002 -0.005804 -0.000064 14 H 0.001628 -0.000165 0.000899 0.000016 0.003489 -0.000185 15 C 0.108686 -0.008925 -0.014280 0.000046 -0.027137 0.000247 16 H -0.025384 0.000007 -0.000241 -0.000105 0.001155 0.000012 17 C -0.005097 0.000944 -0.027141 0.000247 -0.014276 0.000047 18 H 0.001566 -0.000045 0.001156 0.000012 -0.000242 -0.000105 19 O -0.020448 0.000694 0.001625 0.000455 0.002495 -0.000013 20 O -0.000063 -0.000014 0.002495 -0.000013 0.001624 0.000455 21 C 0.001062 -0.000074 0.002094 0.000109 0.002093 0.000109 22 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 23 H 0.000223 0.000003 -0.000027 0.000088 -0.000027 0.000088 7 8 9 10 11 12 1 C -0.023076 0.000197 0.371235 -0.035090 -0.037705 -0.034292 2 H 0.000197 -0.000003 -0.053190 0.005215 -0.001212 -0.000542 3 C -0.040451 0.007059 -0.024796 -0.030119 0.003490 -0.005808 4 H 0.005863 -0.000146 0.005622 -0.000116 -0.000185 -0.000064 5 C 0.567568 -0.038390 -0.030115 -0.024796 0.000899 0.001828 6 H -0.049076 -0.007911 -0.000116 0.005622 0.000016 -0.000002 7 C 4.996741 0.361727 -0.035092 0.371243 0.001630 0.002204 8 H 0.361727 0.610156 0.005215 -0.053192 -0.000165 -0.000109 9 C -0.035092 0.005215 5.075078 0.329148 0.356913 0.368642 10 C 0.371243 -0.053192 0.329148 5.075085 -0.028744 -0.035155 11 H 0.001630 -0.000165 0.356913 -0.028744 0.625238 -0.043449 12 H 0.002204 -0.000109 0.368642 -0.035155 -0.043449 0.601474 13 H -0.034288 -0.000543 -0.035153 0.368639 0.004710 -0.010679 14 H -0.037713 -0.001210 -0.028744 0.356908 -0.011487 0.004712 15 C -0.005101 0.000944 -0.016333 -0.008676 -0.005286 0.002106 16 H 0.001566 -0.000045 -0.002064 0.000177 0.007909 -0.000275 17 C 0.108681 -0.008926 -0.008677 -0.016330 0.000464 0.000388 18 H -0.025387 0.000007 0.000177 -0.002068 -0.000510 0.000014 19 O -0.000063 -0.000014 0.000367 0.000172 0.000142 -0.000024 20 O -0.020445 0.000695 0.000172 0.000367 -0.000004 -0.000001 21 C 0.001062 -0.000074 0.000003 0.000003 -0.000011 0.000000 22 H -0.000104 0.000000 0.000003 0.000003 0.000001 0.000000 23 H 0.000223 0.000003 -0.000003 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.002206 0.001628 0.108686 -0.025384 -0.005097 0.001566 2 H -0.000109 -0.000165 -0.008925 0.000007 0.000944 -0.000045 3 C 0.001826 0.000899 -0.014280 -0.000241 -0.027141 0.001156 4 H -0.000002 0.000016 0.000046 -0.000105 0.000247 0.000012 5 C -0.005804 0.003489 -0.027137 0.001155 -0.014276 -0.000242 6 H -0.000064 -0.000185 0.000247 0.000012 0.000047 -0.000105 7 C -0.034288 -0.037713 -0.005101 0.001566 0.108681 -0.025387 8 H -0.000543 -0.001210 0.000944 -0.000045 -0.008926 0.000007 9 C -0.035153 -0.028744 -0.016333 -0.002064 -0.008677 0.000177 10 C 0.368639 0.356908 -0.008676 0.000177 -0.016330 -0.002068 11 H 0.004710 -0.011487 -0.005286 0.007909 0.000464 -0.000510 12 H -0.010679 0.004712 0.002106 -0.000275 0.000388 0.000014 13 H 0.601475 -0.043451 0.000388 0.000014 0.002107 -0.000275 14 H -0.043451 0.625256 0.000464 -0.000511 -0.005291 0.007915 15 C 0.000388 0.000464 4.925816 0.363414 0.511382 -0.045549 16 H 0.000014 -0.000511 0.363414 0.566952 -0.045552 -0.000242 17 C 0.002107 -0.005291 0.511382 -0.045552 4.925825 0.363410 18 H -0.000275 0.007915 -0.045549 -0.000242 0.363410 0.566943 19 O -0.000001 -0.000004 0.232651 -0.034867 -0.040896 0.002095 20 O -0.000024 0.000142 -0.040897 0.002095 0.232652 -0.034864 21 C 0.000000 -0.000011 -0.062512 0.005511 -0.062512 0.005511 22 H 0.000000 0.000001 0.005053 0.000721 0.005053 0.000721 23 H 0.000000 -0.000001 0.005085 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 2 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 3 C 0.001625 0.002495 0.002094 0.000173 -0.000027 4 H 0.000455 -0.000013 0.000109 0.000002 0.000088 5 C 0.002495 0.001624 0.002093 0.000173 -0.000027 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 8 H -0.000014 0.000695 -0.000074 0.000000 0.000003 9 C 0.000367 0.000172 0.000003 0.000003 -0.000003 10 C 0.000172 0.000367 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 C 0.232651 -0.040897 -0.062512 0.005053 0.005085 16 H -0.034867 0.002095 0.005511 0.000721 -0.000316 17 C -0.040896 0.232652 -0.062512 0.005053 0.005086 18 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 19 O 8.198885 -0.046016 0.265661 -0.050466 -0.034082 20 O -0.046016 8.198855 0.265679 -0.050473 -0.034083 21 C 0.265661 0.265679 4.653392 0.344926 0.370047 22 H -0.050466 -0.050473 0.344926 0.685951 -0.067650 23 H -0.034082 -0.034083 0.370047 -0.067650 0.603084 Mulliken charges: 1 1 C -0.147908 2 H 0.124723 3 C -0.101599 4 H 0.123298 5 C -0.101591 6 H 0.123298 7 C -0.147907 8 H 0.124724 9 C -0.278292 10 C -0.278296 11 H 0.127347 12 H 0.149028 13 H 0.149024 14 H 0.127342 15 C 0.078411 16 H 0.160067 17 C 0.078414 18 H 0.160074 19 O -0.478348 20 O -0.478332 21 C 0.207929 22 H 0.126016 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023185 3 C 0.021699 5 C 0.021706 7 C -0.023182 9 C -0.001916 10 C -0.001929 15 C 0.238478 17 C 0.238488 19 O -0.478348 20 O -0.478332 21 C 0.486522 Electronic spatial extent (au): = 1485.1435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7684 YYY= 0.0011 ZZZ= -0.9047 XYY= -4.0792 XXY= -0.0002 XXZ= 0.4505 XZZ= 11.0207 YZZ= -0.0005 YYZ= -2.8065 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8727 YYYY= -453.5190 ZZZZ= -374.8220 XXXY= -0.0023 XXXZ= 18.8565 YYYX= 0.0008 YYYZ= -0.0005 ZZZX= 10.3964 ZZZY= 0.0024 XXYY= -281.2164 XXZZ= -255.2228 YYZZ= -134.5005 XXYZ= -0.0011 YYXZ= 1.1869 ZZXY= -0.0002 N-N= 6.491483993610D+02 E-N=-2.463404550366D+03 KE= 4.958692739628D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C9H12O2|SR2815|20-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-1.3739903385 ,0.8482122614,0.0666615251|H,-1.5112724788,1.9271406054,0.0134725462|C ,-1.6967234592,0.1883045832,1.2381695308|H,-2.1635107068,0.7284819035, 2.0579589042|C,-1.6968629162,-1.2231296283,1.239047067|H,-2.1637342161 ,-1.7622020867,2.0595170241|C,-1.3742611823,-1.8845696791,0.0683733963 |H,-1.5117941566,-2.9635309258,0.0165114471|C,-0.3661859951,0.25995097 94,-0.8989354274|C,-0.3664480045,-1.297714331,-0.8980718002|H,-0.53720 86809,0.6523565337,-1.9104075218|H,0.6311243278,0.6209874294,-0.612195 6083|H,0.6308081961,-1.6587744816,-0.611173703|H,-0.5378339125,-1.6911 840702,-1.9090708181|C,-3.1984208336,0.1729424197,-1.1622163416|H,-2.8 7041699,0.8269062784,-1.9585715051|C,-3.1985810138,-1.2104567941,-1.16 13429186|H,-2.8706351613,-1.8655564757,-1.9567834861|O,-4.2622581373,0 .6259100534,-0.3856072049|O,-4.2625583266,-1.6621806093,-0.384186267|C ,-5.0606349837,-0.5179001931,-0.1168027614|H,-5.9495618421,-0.51819842 91,-0.7723857587|H,-5.3588623982,-0.5171844437,0.9353186814||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.950e-009|RMSF=4.169e- 006|Dipole=0.0623559,-0.0003482,-0.4248632|Quadrupole=0.4501944,-1.711 1239,1.2609295,-0.0014871,-2.1264536,0.0020947|PG=C01 [X(C9H12O2)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 27 minutes 0.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:22:27 2018. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3739903385,0.8482122614,0.0666615251 H,0,-1.5112724788,1.9271406054,0.0134725462 C,0,-1.6967234592,0.1883045832,1.2381695308 H,0,-2.1635107068,0.7284819035,2.0579589042 C,0,-1.6968629162,-1.2231296283,1.239047067 H,0,-2.1637342161,-1.7622020867,2.0595170241 C,0,-1.3742611823,-1.8845696791,0.0683733963 H,0,-1.5117941566,-2.9635309258,0.0165114471 C,0,-0.3661859951,0.2599509794,-0.8989354274 C,0,-0.3664480045,-1.297714331,-0.8980718002 H,0,-0.5372086809,0.6523565337,-1.9104075218 H,0,0.6311243278,0.6209874294,-0.6121956083 H,0,0.6308081961,-1.6587744816,-0.611173703 H,0,-0.5378339125,-1.6911840702,-1.9090708181 C,0,-3.1984208336,0.1729424197,-1.1622163416 H,0,-2.87041699,0.8269062784,-1.9585715051 C,0,-3.1985810138,-1.2104567941,-1.1613429186 H,0,-2.8706351613,-1.8655564757,-1.9567834861 O,0,-4.2622581373,0.6259100534,-0.3856072049 O,0,-4.2625583266,-1.6621806093,-0.384186267 C,0,-5.0606349837,-0.5179001931,-0.1168027614 H,0,-5.9495618421,-0.5181984291,-0.7723857587 H,0,-5.3588623982,-0.5171844437,0.9353186814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.301 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.301 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5577 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0001 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.9487 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 99.4813 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.6676 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.3168 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 94.1932 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.1312 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.5408 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7619 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.7623 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.5415 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.1305 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.0008 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 120.6705 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 97.3161 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 115.9484 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 99.4793 calculate D2E/DX2 analytically ! ! A18 A(10,7,17) 94.1878 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 112.8252 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.1655 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 108.0573 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.9628 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1841 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.3241 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 112.8254 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 108.0591 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 110.164 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.1844 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.9628 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.3233 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 88.5861 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 107.0509 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 102.2617 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2458 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4614 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9515 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.05 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 88.5786 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 102.2647 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2496 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9506 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4618 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8376 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8396 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2921 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8902 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.56 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8904 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5629 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5832 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 5.4571 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 171.1574 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 161.0099 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -33.2898 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) -99.6759 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) 66.0244 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -172.1884 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -47.5725 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 67.0005 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 31.5491 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 156.1649 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -89.262 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) -69.5168 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 55.0991 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) 169.6722 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) 53.041 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) -178.2265 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) -63.7522 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 174.1725 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -57.095 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,19) 57.3793 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) -64.1566 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) 64.5758 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,19) 179.0501 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -165.7559 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0001 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0015 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 165.7545 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -171.1549 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 33.2836 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -66.0244 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -5.4528 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -161.0143 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 99.6776 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -31.531 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,13) 89.2818 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,14) -156.1458 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 172.1978 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -66.9893 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 47.583 calculate D2E/DX2 analytically ! ! D41 D(17,7,10,9) 69.5312 calculate D2E/DX2 analytically ! ! D42 D(17,7,10,13) -169.6559 calculate D2E/DX2 analytically ! ! D43 D(17,7,10,14) -55.0836 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,15) 57.0966 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -174.1699 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,20) -57.3778 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 178.2282 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -53.0383 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 63.7538 calculate D2E/DX2 analytically ! ! D50 D(10,7,17,15) -64.576 calculate D2E/DX2 analytically ! ! D51 D(10,7,17,18) 64.1575 calculate D2E/DX2 analytically ! ! D52 D(10,7,17,20) -179.0503 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) -0.0112 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,13) -120.1801 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,14) 124.1659 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -124.1901 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 115.641 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -0.0131 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) 120.155 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) -0.0139 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -115.6679 calculate D2E/DX2 analytically ! ! D62 D(1,15,17,7) -0.001 calculate D2E/DX2 analytically ! ! D63 D(1,15,17,18) -101.5736 calculate D2E/DX2 analytically ! ! D64 D(1,15,17,20) 109.89 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 101.5807 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.008 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -148.5283 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -109.8893 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 148.5381 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0017 calculate D2E/DX2 analytically ! ! D71 D(1,15,19,21) -123.7943 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 141.6188 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -10.722 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) 123.7922 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 10.7199 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -141.6278 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 17.2667 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -102.1768 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 136.1338 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -17.2659 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 102.1775 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -136.1311 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373990 0.848212 0.066662 2 1 0 -1.511272 1.927141 0.013473 3 6 0 -1.696723 0.188305 1.238170 4 1 0 -2.163511 0.728482 2.057959 5 6 0 -1.696863 -1.223130 1.239047 6 1 0 -2.163734 -1.762202 2.059517 7 6 0 -1.374261 -1.884570 0.068373 8 1 0 -1.511794 -2.963531 0.016511 9 6 0 -0.366186 0.259951 -0.898935 10 6 0 -0.366448 -1.297714 -0.898072 11 1 0 -0.537209 0.652357 -1.910408 12 1 0 0.631124 0.620987 -0.612196 13 1 0 0.630808 -1.658774 -0.611174 14 1 0 -0.537834 -1.691184 -1.909071 15 6 0 -3.198421 0.172942 -1.162216 16 1 0 -2.870417 0.826906 -1.958572 17 6 0 -3.198581 -1.210457 -1.161343 18 1 0 -2.870635 -1.865556 -1.956783 19 8 0 -4.262258 0.625910 -0.385607 20 8 0 -4.262558 -1.662181 -0.384186 21 6 0 -5.060635 -0.517900 -0.116803 22 1 0 -5.949562 -0.518198 -0.772386 23 1 0 -5.358862 -0.517184 0.935319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382775 2.134906 0.000000 4 H 2.145447 2.458073 1.087077 0.000000 5 C 2.401914 3.385363 1.411434 2.167294 0.000000 6 H 3.377785 4.268870 2.167299 2.490684 1.087078 7 C 2.732782 3.814567 2.401919 3.377781 1.382770 8 H 3.814563 4.890673 3.385368 4.268864 2.134910 9 C 1.514628 2.218836 2.518468 3.491865 2.922533 10 C 2.559463 3.541359 2.922569 4.009117 2.518500 11 H 2.155775 2.505033 3.387234 4.289357 3.844647 12 H 2.129076 2.585993 3.004986 3.866687 3.499627 13 H 3.280802 4.223444 3.499882 4.542189 3.005188 14 H 3.324336 4.211417 3.844558 4.922899 3.387192 15 C 2.301016 2.702948 2.831463 3.427709 3.157493 16 H 2.518197 2.635668 3.464754 4.079451 3.975505 17 C 3.012515 3.751229 3.157494 3.898045 2.831464 18 H 3.701191 4.484900 3.975442 4.831896 3.464648 19 O 2.931903 3.069265 3.067592 3.222775 3.555236 20 O 3.853461 4.539927 3.555256 4.010653 3.067645 21 C 3.935895 4.311980 3.694669 3.830977 3.694677 22 H 4.848395 5.127930 4.756902 4.888686 4.756915 23 H 4.300939 4.650642 3.741750 3.608639 3.741771 6 7 8 9 10 6 H 0.000000 7 C 2.145436 0.000000 8 H 2.458066 1.088927 0.000000 9 C 4.009080 2.559467 3.541369 0.000000 10 C 3.491893 1.514630 2.218834 1.557666 0.000000 11 H 4.923005 3.324489 4.211588 1.098320 2.203806 12 H 4.541902 3.280634 4.223286 1.098724 2.181351 13 H 3.866879 2.129101 2.585947 2.181355 1.098724 14 H 4.289322 2.155758 2.505061 2.203807 1.098322 15 C 3.898067 3.012518 3.751210 2.845776 3.201980 16 H 4.831968 3.701228 4.484888 2.777668 3.450874 17 C 3.427721 2.301037 2.702935 3.202096 2.845681 18 H 4.079346 2.518086 2.635506 3.450955 2.777457 19 O 4.010675 3.853457 4.539916 3.946747 4.374961 20 O 3.222849 2.931984 3.069328 4.375074 3.946719 21 C 3.831017 3.935915 4.311978 4.822306 4.822228 22 H 4.888733 4.848425 5.127942 5.638760 5.638670 23 H 3.608703 4.300975 4.650672 5.375430 5.375384 11 12 13 14 15 11 H 0.000000 12 H 1.746809 0.000000 13 H 2.897171 2.279762 0.000000 14 H 2.343541 2.897324 1.746800 0.000000 15 C 2.805651 3.894699 4.280401 3.333389 0.000000 16 H 2.340224 3.757116 4.500296 3.432808 1.081405 17 C 3.333778 4.280467 3.894598 2.805311 1.383399 18 H 3.433208 4.500349 3.756798 2.339796 2.212297 19 O 4.025135 4.898628 5.404883 4.643404 1.392857 20 O 4.643777 5.404903 4.898629 4.024883 2.259512 21 C 5.004788 5.825685 5.825678 5.004453 2.244548 22 H 5.653217 6.680482 6.680432 5.652853 2.863288 23 H 5.719644 6.290483 6.290550 5.719366 3.089245 16 17 18 19 20 16 H 0.000000 17 C 2.212264 0.000000 18 H 2.692463 1.081402 0.000000 19 O 2.109938 2.259517 3.257701 0.000000 20 O 3.257653 1.392866 2.109946 2.288091 0.000000 21 C 3.161909 2.244536 3.161931 1.420550 1.420492 22 H 3.563352 2.863286 3.563420 2.074988 2.074940 23 H 4.046423 3.089245 4.046435 2.062535 2.062521 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093572 1.806981 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 -1.102821 -1.366395 0.286898 2 1 0 -0.963991 -2.445340 0.238264 3 6 0 -0.813594 -0.705775 1.466726 4 1 0 -0.370267 -1.245429 2.299775 5 6 0 -0.813598 0.705660 1.466784 6 1 0 -0.370296 1.245255 2.299886 7 6 0 -1.102828 1.366388 0.287023 8 1 0 -0.963966 2.445333 0.238465 9 6 0 -2.082804 -0.778795 -0.707315 10 6 0 -2.082697 0.778870 -0.707353 11 1 0 -1.883049 -1.171771 -1.713285 12 1 0 -3.087836 -1.139765 -0.448846 13 1 0 -3.087740 1.139997 -0.449145 14 1 0 -1.882658 1.171770 -1.713298 15 6 0 0.755766 -0.691655 -0.889986 16 1 0 0.450600 -1.346114 -1.694967 17 6 0 0.755786 0.691744 -0.889915 18 1 0 0.450542 1.346349 -1.694743 19 8 0 1.797123 -1.144065 -0.083169 20 8 0 1.797191 1.144026 -0.083075 21 6 0 2.587436 -0.000019 0.207567 22 1 0 3.494649 -0.000012 -0.422469 23 1 0 2.855618 -0.000094 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534199 0.9990769 0.9274514 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 649.1483993610 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Endo_TS_OptFreq_6-31G.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) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.54D-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= 5.23D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 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 -19.16814 -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 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -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 -- -0.32850 -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 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 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 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996752 0.361728 0.567551 -0.049075 -0.040454 0.005863 2 H 0.361728 0.610156 -0.038391 -0.007911 0.007059 -0.000146 3 C 0.567551 -0.038391 4.863761 0.366954 0.513840 -0.050071 4 H -0.049075 -0.007911 0.366954 0.612033 -0.050070 -0.007056 5 C -0.040454 0.007059 0.513840 -0.050070 4.863725 0.366954 6 H 0.005863 -0.000146 -0.050071 -0.007056 0.366954 0.612036 7 C -0.023076 0.000197 -0.040451 0.005863 0.567568 -0.049076 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038390 -0.007911 9 C 0.371235 -0.053190 -0.024796 0.005622 -0.030115 -0.000116 10 C -0.035090 0.005215 -0.030119 -0.000116 -0.024796 0.005622 11 H -0.037705 -0.001212 0.003490 -0.000185 0.000899 0.000016 12 H -0.034292 -0.000542 -0.005808 -0.000064 0.001828 -0.000002 13 H 0.002206 -0.000109 0.001826 -0.000002 -0.005804 -0.000064 14 H 0.001628 -0.000165 0.000899 0.000016 0.003489 -0.000185 15 C 0.108686 -0.008925 -0.014279 0.000046 -0.027137 0.000247 16 H -0.025384 0.000007 -0.000241 -0.000105 0.001155 0.000012 17 C -0.005097 0.000944 -0.027141 0.000247 -0.014276 0.000047 18 H 0.001566 -0.000045 0.001156 0.000012 -0.000242 -0.000105 19 O -0.020448 0.000694 0.001625 0.000455 0.002495 -0.000013 20 O -0.000063 -0.000014 0.002495 -0.000013 0.001624 0.000455 21 C 0.001062 -0.000074 0.002094 0.000109 0.002093 0.000109 22 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 23 H 0.000223 0.000003 -0.000027 0.000088 -0.000027 0.000088 7 8 9 10 11 12 1 C -0.023076 0.000197 0.371235 -0.035090 -0.037705 -0.034292 2 H 0.000197 -0.000003 -0.053190 0.005215 -0.001212 -0.000542 3 C -0.040451 0.007059 -0.024796 -0.030119 0.003490 -0.005808 4 H 0.005863 -0.000146 0.005622 -0.000116 -0.000185 -0.000064 5 C 0.567568 -0.038390 -0.030115 -0.024796 0.000899 0.001828 6 H -0.049076 -0.007911 -0.000116 0.005622 0.000016 -0.000002 7 C 4.996741 0.361727 -0.035092 0.371243 0.001630 0.002204 8 H 0.361727 0.610156 0.005215 -0.053192 -0.000165 -0.000109 9 C -0.035092 0.005215 5.075079 0.329148 0.356913 0.368642 10 C 0.371243 -0.053192 0.329148 5.075086 -0.028744 -0.035155 11 H 0.001630 -0.000165 0.356913 -0.028744 0.625238 -0.043449 12 H 0.002204 -0.000109 0.368642 -0.035155 -0.043449 0.601474 13 H -0.034288 -0.000543 -0.035153 0.368640 0.004710 -0.010679 14 H -0.037713 -0.001210 -0.028744 0.356908 -0.011487 0.004712 15 C -0.005101 0.000944 -0.016333 -0.008676 -0.005286 0.002106 16 H 0.001566 -0.000045 -0.002064 0.000177 0.007909 -0.000275 17 C 0.108681 -0.008926 -0.008677 -0.016330 0.000464 0.000388 18 H -0.025387 0.000007 0.000177 -0.002068 -0.000510 0.000014 19 O -0.000063 -0.000014 0.000367 0.000172 0.000142 -0.000024 20 O -0.020445 0.000695 0.000172 0.000367 -0.000004 -0.000001 21 C 0.001062 -0.000074 0.000003 0.000003 -0.000011 0.000000 22 H -0.000104 0.000000 0.000003 0.000003 0.000001 0.000000 23 H 0.000223 0.000003 -0.000003 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.002206 0.001628 0.108686 -0.025384 -0.005097 0.001566 2 H -0.000109 -0.000165 -0.008925 0.000007 0.000944 -0.000045 3 C 0.001826 0.000899 -0.014279 -0.000241 -0.027141 0.001156 4 H -0.000002 0.000016 0.000046 -0.000105 0.000247 0.000012 5 C -0.005804 0.003489 -0.027137 0.001155 -0.014276 -0.000242 6 H -0.000064 -0.000185 0.000247 0.000012 0.000047 -0.000105 7 C -0.034288 -0.037713 -0.005101 0.001566 0.108681 -0.025387 8 H -0.000543 -0.001210 0.000944 -0.000045 -0.008926 0.000007 9 C -0.035153 -0.028744 -0.016333 -0.002064 -0.008677 0.000177 10 C 0.368640 0.356908 -0.008676 0.000177 -0.016330 -0.002068 11 H 0.004710 -0.011487 -0.005286 0.007909 0.000464 -0.000510 12 H -0.010679 0.004712 0.002106 -0.000275 0.000388 0.000014 13 H 0.601475 -0.043451 0.000388 0.000014 0.002107 -0.000275 14 H -0.043451 0.625256 0.000464 -0.000511 -0.005291 0.007915 15 C 0.000388 0.000464 4.925815 0.363414 0.511382 -0.045549 16 H 0.000014 -0.000511 0.363414 0.566952 -0.045552 -0.000242 17 C 0.002107 -0.005291 0.511382 -0.045552 4.925827 0.363410 18 H -0.000275 0.007915 -0.045549 -0.000242 0.363410 0.566943 19 O -0.000001 -0.000004 0.232651 -0.034867 -0.040896 0.002095 20 O -0.000024 0.000142 -0.040897 0.002095 0.232652 -0.034864 21 C 0.000000 -0.000011 -0.062512 0.005511 -0.062512 0.005511 22 H 0.000000 0.000001 0.005053 0.000721 0.005053 0.000721 23 H 0.000000 -0.000001 0.005085 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 2 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 3 C 0.001625 0.002495 0.002094 0.000173 -0.000027 4 H 0.000455 -0.000013 0.000109 0.000002 0.000088 5 C 0.002495 0.001624 0.002093 0.000173 -0.000027 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 8 H -0.000014 0.000695 -0.000074 0.000000 0.000003 9 C 0.000367 0.000172 0.000003 0.000003 -0.000003 10 C 0.000172 0.000367 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 C 0.232651 -0.040897 -0.062512 0.005053 0.005085 16 H -0.034867 0.002095 0.005511 0.000721 -0.000316 17 C -0.040896 0.232652 -0.062512 0.005053 0.005086 18 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 19 O 8.198885 -0.046016 0.265661 -0.050466 -0.034082 20 O -0.046016 8.198855 0.265679 -0.050473 -0.034083 21 C 0.265661 0.265679 4.653392 0.344926 0.370047 22 H -0.050466 -0.050473 0.344926 0.685951 -0.067650 23 H -0.034082 -0.034083 0.370047 -0.067650 0.603084 Mulliken charges: 1 1 C -0.147909 2 H 0.124723 3 C -0.101598 4 H 0.123298 5 C -0.101591 6 H 0.123297 7 C -0.147907 8 H 0.124724 9 C -0.278292 10 C -0.278296 11 H 0.127347 12 H 0.149028 13 H 0.149025 14 H 0.127342 15 C 0.078412 16 H 0.160067 17 C 0.078412 18 H 0.160074 19 O -0.478348 20 O -0.478332 21 C 0.207929 22 H 0.126016 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023185 3 C 0.021700 5 C 0.021706 7 C -0.023183 9 C -0.001917 10 C -0.001929 15 C 0.238479 17 C 0.238486 19 O -0.478348 20 O -0.478332 21 C 0.486522 APT charges: 1 1 C 0.096383 2 H -0.023348 3 C -0.068075 4 H 0.007986 5 C -0.068028 6 H 0.007985 7 C 0.096341 8 H -0.023347 9 C 0.094286 10 C 0.094291 11 H -0.045911 12 H -0.051920 13 H -0.051915 14 H -0.045916 15 C 0.311530 16 H 0.010277 17 C 0.311564 18 H 0.010285 19 O -0.647106 20 O -0.647159 21 C 0.812943 22 H -0.128396 23 H -0.052749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073035 3 C -0.060089 5 C -0.060043 7 C 0.072994 9 C -0.003545 10 C -0.003541 15 C 0.321806 17 C 0.321849 19 O -0.647106 20 O -0.647159 21 C 0.631798 Electronic spatial extent (au): = 1485.1435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7684 YYY= 0.0011 ZZZ= -0.9047 XYY= -4.0792 XXY= -0.0002 XXZ= 0.4505 XZZ= 11.0207 YZZ= -0.0005 YYZ= -2.8065 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8726 YYYY= -453.5190 ZZZZ= -374.8220 XXXY= -0.0023 XXXZ= 18.8565 YYYX= 0.0008 YYYZ= -0.0005 ZZZX= 10.3964 ZZZY= 0.0024 XXYY= -281.2164 XXZZ= -255.2228 YYZZ= -134.5005 XXYZ= -0.0011 YYXZ= 1.1869 ZZXY= -0.0002 N-N= 6.491483993610D+02 E-N=-2.463404553038D+03 KE= 4.958692745028D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.221 Approx polarizability: 162.474 0.002 176.000 -16.889 -0.001 166.127 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 --- -520.9369 -6.4045 -4.6695 -4.5524 0.0006 0.0007 Low frequencies --- 0.0009 65.8879 111.1053 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843912 6.7619984 5.4555136 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 -- -520.9369 65.8773 111.1046 Red. masses -- 7.0575 3.4206 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 2 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 3 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 4 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 5 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 8 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 12 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 16 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 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 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8498 162.6277 167.6286 Red. masses -- 4.4024 2.6030 4.6589 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 2 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 3 6 0.08 0.04 -0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 4 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 5 6 -0.08 0.04 0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 6 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 8 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 9 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 11 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 12 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 13 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 17 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 19 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 20 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5633 264.5696 391.1464 Red. masses -- 4.1726 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 2 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 3 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 4 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 5 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 7 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 8 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 11 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 12 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 16 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 18 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 19 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 20 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5266 549.2879 582.5751 Red. masses -- 3.2829 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 2 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 3 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 4 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 5 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 7 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 8 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 11 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 12 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 17 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 19 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 20 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3796 700.9961 744.6278 Red. masses -- 5.4916 1.1696 6.5800 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4053 19.8460 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 2 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 3 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 4 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 5 6 0.08 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 6 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 7 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 8 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 9 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 10 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 11 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 12 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 13 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 16 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 17 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 18 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 19 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.2003 817.5875 818.3777 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4367 0.9460 26.6218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 2 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 3 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 4 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 5 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 7 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 8 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 9 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 10 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 11 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 12 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 13 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 14 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 15 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 16 1 0.38 0.18 -0.33 -0.01 0.02 0.04 -0.40 -0.20 0.48 17 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 18 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 0.40 -0.20 -0.48 19 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 20 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5969 849.3872 866.8341 Red. masses -- 1.9910 1.6200 3.8475 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6360 1.7945 11.9653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 2 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 3 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 4 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 5 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 8 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 11 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 12 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8646 961.4582 961.7357 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1785 0.7972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 2 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.11 3 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 4 1 0.10 -0.23 -0.24 -0.32 -0.09 0.14 -0.53 -0.12 0.32 5 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 6 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 0.54 -0.12 -0.32 7 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 8 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 9 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 10 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 11 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 12 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 16 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.04 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 18 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1203 1008.1363 1016.8835 Red. masses -- 3.5432 1.7772 5.8224 Frc consts -- 1.9728 1.0642 3.5473 IR Inten -- 62.0202 6.3566 2.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 2 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 3 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 4 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 5 6 0.02 0.02 0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 6 1 0.01 0.02 0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 7 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 8 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 9 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 10 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 11 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 12 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 13 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 0.01 0.04 0.02 14 1 0.02 0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 15 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 0.21 0.04 0.18 16 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 17 6 0.05 0.00 0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 18 1 0.38 0.25 0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 19 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 20 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 21 6 0.00 0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9456 1051.8563 1072.3440 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6116 5.3950 82.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 2 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 3 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 4 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 5 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 6 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 7 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 8 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 10 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 11 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 12 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 15 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 16 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 17 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 19 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 20 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2093 1111.3727 1163.9653 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4132 4.7896 9.4415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 2 1 -0.02 0.01 -0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 3 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 4 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 0.03 0.02 5 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 6 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 7 6 0.01 0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 8 1 0.02 0.01 0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 12 1 0.01 0.03 0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 13 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 14 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 15 6 0.13 0.00 0.18 0.02 0.01 0.01 0.02 -0.03 0.01 16 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 17 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 0.02 0.03 0.01 18 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 19 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 20 8 0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6596 1191.3282 1198.8542 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2728 0.0072 235.7004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.00 0.00 2 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 3 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 4 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 5 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 6 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 7 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 8 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 9 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 12 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 13 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 14 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 15 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 16 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 17 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 18 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5653 1233.9247 1290.5936 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8116 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 4 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 11 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 12 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 16 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 18 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 19 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1305.0096 1324.0174 1370.2915 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8584 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 2 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 3 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 4 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 5 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 6 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 8 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 12 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 13 1 0.02 0.06 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 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 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 19 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1422 1459.6426 1461.2544 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7881 5.4395 58.7513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 2 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 3 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 4 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 5 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 6 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 7 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 8 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 11 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 12 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 13 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 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 0.05 -0.03 0.04 -0.07 0.23 -0.01 16 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 19 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 20 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 22 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 23 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5669 1518.1602 1539.0056 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7023 0.8048 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 2 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 3 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 4 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 5 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 6 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 7 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 8 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 11 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 12 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9761 1573.4746 1613.1452 Red. masses -- 2.6972 1.2339 3.8025 Frc consts -- 3.9120 1.7999 5.8299 IR Inten -- 18.6312 1.2080 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 2 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 3 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 4 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 5 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.22 6 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 7 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 8 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 9 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 10 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 11 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 12 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 13 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 14 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 15 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 16 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 17 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7226 3016.5001 3032.3275 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7029 36.2140 76.4986 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 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 10 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 11 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.41 12 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 13 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 14 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.16 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4182 3058.2834 3111.4496 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7290 54.7745 40.9710 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 1 0.00 -0.01 0.00 0.00 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 12 1 -0.35 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 13 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 0.20 -0.53 -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 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3519 3163.3294 3182.8044 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0067 2.4062 29.6847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 2 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 3 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 4 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 5 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 6 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 7 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 8 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 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 1 0.00 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3198.6369 3240.2312 3259.6135 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2849 0.3586 8.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 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 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.888011806.408651945.91462 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 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 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.85 189.70 233.98 241.18 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.49 1008.58 1071.35 1123.97 1176.32 1177.46 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.88 1744.61 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.88 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.68 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= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 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 25.101 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 0.133082D-72 -72.875880 -167.802915 Total V=0 0.126415D+17 16.101800 37.075764 Vib (Bot) 0.279843D-86 -86.553085 -199.295844 Vib (Bot) 1 0.313241D+01 0.495879 1.141803 Vib (Bot) 2 0.184298D+01 0.265520 0.611383 Vib (Bot) 3 0.154547D+01 0.189061 0.435330 Vib (Bot) 4 0.124211D+01 0.094159 0.216809 Vib (Bot) 5 0.120314D+01 0.080317 0.184936 Vib (Bot) 6 0.845948D+00 -0.072656 -0.167297 Vib (Bot) 7 0.732481D+00 -0.135204 -0.311318 Vib (Bot) 8 0.458610D+00 -0.338556 -0.779555 Vib (Bot) 9 0.303866D+00 -0.517319 -1.191170 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252124 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343650 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265824D+03 2.424594 5.582835 Vib (V=0) 1 0.367207D+01 0.564910 1.300754 Vib (V=0) 2 0.240960D+01 0.381945 0.879461 Vib (V=0) 3 0.212434D+01 0.327224 0.753462 Vib (V=0) 4 0.183897D+01 0.264574 0.609204 Vib (V=0) 5 0.180290D+01 0.255972 0.589397 Vib (V=0) 6 0.148266D+01 0.171043 0.393840 Vib (V=0) 7 0.138686D+01 0.142034 0.327045 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 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 0.645098D+06 5.809626 13.377158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001016 0.000000722 0.000002241 2 1 -0.000000585 -0.000000103 -0.000001278 3 6 -0.000001310 -0.000000663 -0.000002121 4 1 0.000001603 0.000000351 0.000000197 5 6 0.000002411 0.000000774 0.000001456 6 1 0.000001787 0.000000365 0.000000134 7 6 -0.000001280 -0.000000383 -0.000003644 8 1 0.000001032 -0.000000051 0.000000467 9 6 -0.000000303 -0.000002750 -0.000001200 10 6 0.000001086 0.000001126 -0.000001013 11 1 -0.000001573 -0.000000325 -0.000000866 12 1 0.000000059 -0.000000268 -0.000002123 13 1 -0.000000347 0.000000635 -0.000001096 14 1 -0.000000174 0.000000017 -0.000001238 15 6 0.000001322 0.000000633 -0.000000640 16 1 0.000001500 0.000001025 0.000002223 17 6 -0.000006896 -0.000000166 0.000006506 18 1 -0.000004455 0.000001227 -0.000001433 19 8 -0.000010314 -0.000009253 0.000001902 20 8 0.000012110 -0.000014232 0.000000079 21 6 0.000002158 0.000020932 -0.000001854 22 1 -0.000000518 0.000001698 0.000002218 23 1 0.000001672 -0.000001311 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020932 RMS 0.000004168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012764 RMS 0.000001738 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 --- -0.03048 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 0.10636 0.11631 0.11815 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 0.32976 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: R4 R11 D67 D69 D72 1 -0.56947 -0.56942 0.17307 -0.17307 -0.15254 D76 D4 D30 D35 D10 1 0.15253 -0.12040 0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 78.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007384 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 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34829 0.00000 0.00000 0.00003 0.00003 4.34832 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34833 R12 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R22 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R23 2.68434 0.00001 0.00000 0.00006 0.00006 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A2 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A3 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A4 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A5 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A6 1.64398 0.00000 0.00000 -0.00004 -0.00004 1.64394 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A14 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A15 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A16 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A18 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A21 1.88596 0.00000 0.00000 0.00002 0.00002 1.88597 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A27 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A32 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A33 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A34 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A35 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 A36 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A37 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A38 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A39 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A40 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84725 -0.00001 0.00000 -0.00004 -0.00004 1.84721 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 0.09524 0.00000 0.00000 -0.00004 -0.00004 0.09520 D2 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D3 2.81015 0.00000 0.00000 0.00003 0.00003 2.81018 D4 -0.58102 0.00000 0.00000 0.00006 0.00006 -0.58096 D5 -1.73967 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D6 1.15234 0.00000 0.00000 0.00000 0.00000 1.15235 D7 -3.00525 0.00000 0.00000 -0.00009 -0.00009 -3.00534 D8 -0.83030 0.00000 0.00000 -0.00009 -0.00009 -0.83039 D9 1.16938 0.00000 0.00000 -0.00010 -0.00010 1.16928 D10 0.55064 0.00000 0.00000 -0.00016 -0.00016 0.55048 D11 2.72559 0.00000 0.00000 -0.00017 -0.00017 2.72543 D12 -1.55792 0.00000 0.00000 -0.00017 -0.00017 -1.55809 D13 -1.21330 0.00000 0.00000 -0.00013 -0.00013 -1.21342 D14 0.96166 0.00000 0.00000 -0.00013 -0.00013 0.96153 D15 2.96134 0.00000 0.00000 -0.00014 -0.00014 2.96120 D16 0.92574 0.00000 0.00000 -0.00002 -0.00002 0.92572 D17 -3.11064 0.00000 0.00000 -0.00002 -0.00002 -3.11066 D18 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D19 3.03988 0.00000 0.00000 -0.00002 -0.00002 3.03987 D20 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D21 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D22 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D23 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D24 3.12501 0.00000 0.00000 0.00000 0.00000 3.12502 D25 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D29 -2.98722 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D30 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D31 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D32 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D33 -2.81023 0.00000 0.00000 0.00005 0.00005 -2.81018 D34 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73970 D35 -0.55032 0.00000 0.00000 -0.00015 -0.00015 -0.55048 D36 1.55826 0.00000 0.00000 -0.00017 -0.00017 1.55809 D37 -2.72526 0.00000 0.00000 -0.00017 -0.00017 -2.72542 D38 3.00542 0.00000 0.00000 -0.00008 -0.00008 3.00534 D39 -1.16918 0.00000 0.00000 -0.00010 -0.00010 -1.16928 D40 0.83048 0.00000 0.00000 -0.00009 -0.00009 0.83039 D41 1.21355 0.00000 0.00000 -0.00013 -0.00013 1.21342 D42 -2.96105 0.00000 0.00000 -0.00014 -0.00014 -2.96120 D43 -0.96139 0.00000 0.00000 -0.00014 -0.00014 -0.96153 D44 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D45 -3.03984 0.00000 0.00000 -0.00003 -0.00003 -3.03987 D46 -1.00143 0.00000 0.00000 -0.00002 -0.00002 -1.00145 D47 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D48 -0.92569 0.00000 0.00000 -0.00003 -0.00003 -0.92572 D49 1.11271 0.00000 0.00000 -0.00002 -0.00002 1.11270 D50 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D51 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D52 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D53 -0.00020 0.00000 0.00000 0.00019 0.00019 0.00000 D54 -2.09754 0.00000 0.00000 0.00022 0.00022 -2.09732 D55 2.16710 0.00000 0.00000 0.00021 0.00021 2.16732 D56 -2.16753 0.00000 0.00000 0.00021 0.00021 -2.16732 D57 2.01832 0.00000 0.00000 0.00023 0.00023 2.01855 D58 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D59 2.09710 0.00000 0.00000 0.00022 0.00022 2.09732 D60 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D61 -2.01879 0.00000 0.00000 0.00023 0.00023 -2.01855 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 -1.77279 0.00000 0.00000 -0.00006 -0.00006 -1.77285 D64 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D65 1.77292 0.00000 0.00000 -0.00007 -0.00007 1.77285 D66 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D67 -2.59231 0.00000 0.00000 -0.00009 -0.00009 -2.59239 D68 -1.91793 0.00000 0.00000 -0.00001 -0.00001 -1.91794 D69 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59239 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 -2.16062 0.00000 0.00000 -0.00004 -0.00004 -2.16065 D72 2.47172 0.00000 0.00000 0.00002 0.00002 2.47174 D73 -0.18714 0.00000 0.00000 -0.00003 -0.00003 -0.18717 D74 2.16058 0.00000 0.00000 0.00007 0.00007 2.16065 D75 0.18710 0.00000 0.00000 0.00007 0.00007 0.18717 D76 -2.47187 0.00000 0.00000 0.00013 0.00013 -2.47174 D77 0.30136 0.00000 0.00000 0.00008 0.00008 0.30144 D78 -1.78332 0.00000 0.00000 0.00008 0.00008 -1.78325 D79 2.37598 0.00000 0.00000 0.00005 0.00005 2.37604 D80 -0.30135 0.00000 0.00000 -0.00009 -0.00009 -0.30144 D81 1.78333 0.00000 0.00000 -0.00009 -0.00009 1.78325 D82 -2.37594 0.00000 0.00000 -0.00010 -0.00010 -2.37604 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.150381D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,17) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5577 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0987 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0001 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.9487 -DE/DX = 0.0 ! ! A3 A(2,1,15) 99.4813 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.6676 -DE/DX = 0.0 ! ! A5 A(3,1,15) 97.3168 -DE/DX = 0.0 ! ! A6 A(9,1,15) 94.1932 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1312 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5408 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7619 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7623 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5415 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1305 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.0008 -DE/DX = 0.0 ! ! A14 A(5,7,10) 120.6705 -DE/DX = 0.0 ! ! A15 A(5,7,17) 97.3161 -DE/DX = 0.0 ! ! A16 A(8,7,10) 115.9484 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.4793 -DE/DX = 0.0 ! ! A18 A(10,7,17) 94.1878 -DE/DX = 0.0 ! ! A19 A(1,9,10) 112.8252 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1655 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.0573 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.9628 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1841 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.3241 -DE/DX = 0.0 ! ! A25 A(7,10,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(7,10,13) 108.0591 -DE/DX = 0.0 ! ! A27 A(7,10,14) 110.164 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.1844 -DE/DX = 0.0 ! ! A29 A(9,10,14) 110.9628 -DE/DX = 0.0 ! ! A30 A(13,10,14) 105.3233 -DE/DX = 0.0 ! ! A31 A(1,15,16) 88.5861 -DE/DX = 0.0 ! ! A32 A(1,15,17) 107.0509 -DE/DX = 0.0 ! ! A33 A(1,15,19) 102.2617 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2458 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4614 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9515 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.05 -DE/DX = 0.0 ! ! A38 A(7,17,18) 88.5786 -DE/DX = 0.0 ! ! A39 A(7,17,20) 102.2647 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2496 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9506 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4618 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8376 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8396 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2921 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8902 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.56 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8904 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5629 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5832 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.4571 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 171.1574 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 161.0099 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.2898 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) -99.6759 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 66.0244 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.1884 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -47.5725 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 67.0005 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 31.5491 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 156.1649 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -89.262 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) -69.5168 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 55.0991 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) 169.6722 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 53.041 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -178.2265 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) -63.7522 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 174.1725 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -57.095 -DE/DX = 0.0 ! ! D21 D(3,1,15,19) 57.3793 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) -64.1566 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) 64.5758 -DE/DX = 0.0 ! ! D24 D(9,1,15,19) 179.0501 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -165.7559 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0001 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0015 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 165.7545 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -171.1549 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 33.2836 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -66.0244 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.4528 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -161.0143 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 99.6776 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -31.531 -DE/DX = 0.0 ! ! D36 D(5,7,10,13) 89.2818 -DE/DX = 0.0 ! ! D37 D(5,7,10,14) -156.1458 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 172.1978 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -66.9893 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 47.583 -DE/DX = 0.0 ! ! D41 D(17,7,10,9) 69.5312 -DE/DX = 0.0 ! ! D42 D(17,7,10,13) -169.6559 -DE/DX = 0.0 ! ! D43 D(17,7,10,14) -55.0836 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 57.0966 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -174.1699 -DE/DX = 0.0 ! ! D46 D(5,7,17,20) -57.3778 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 178.2282 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -53.0383 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 63.7538 -DE/DX = 0.0 ! ! D50 D(10,7,17,15) -64.576 -DE/DX = 0.0 ! ! D51 D(10,7,17,18) 64.1575 -DE/DX = 0.0 ! ! D52 D(10,7,17,20) -179.0503 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) -0.0112 -DE/DX = 0.0 ! ! D54 D(1,9,10,13) -120.1801 -DE/DX = 0.0 ! ! D55 D(1,9,10,14) 124.1659 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -124.1901 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 115.641 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -0.0131 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) 120.155 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) -0.0139 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -115.6679 -DE/DX = 0.0 ! ! D62 D(1,15,17,7) -0.001 -DE/DX = 0.0 ! ! D63 D(1,15,17,18) -101.5736 -DE/DX = 0.0 ! ! D64 D(1,15,17,20) 109.89 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 101.5807 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.008 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -148.5283 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -109.8893 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 148.5381 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0017 -DE/DX = 0.0 ! ! D71 D(1,15,19,21) -123.7943 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 141.6188 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -10.722 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) 123.7922 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 10.7199 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -141.6278 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 17.2667 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -102.1768 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 136.1338 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -17.2659 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 102.1775 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -136.1311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C9H12O2|SR2815|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.3739903385,0.8482122614,0.06 66615251|H,-1.5112724788,1.9271406054,0.0134725462|C,-1.6967234592,0.1 883045832,1.2381695308|H,-2.1635107068,0.7284819035,2.0579589042|C,-1. 6968629162,-1.2231296283,1.239047067|H,-2.1637342161,-1.7622020867,2.0 595170241|C,-1.3742611823,-1.8845696791,0.0683733963|H,-1.5117941566,- 2.9635309258,0.0165114471|C,-0.3661859951,0.2599509794,-0.8989354274|C ,-0.3664480045,-1.297714331,-0.8980718002|H,-0.5372086809,0.6523565337 ,-1.9104075218|H,0.6311243278,0.6209874294,-0.6121956083|H,0.630808196 1,-1.6587744816,-0.611173703|H,-0.5378339125,-1.6911840702,-1.90907081 81|C,-3.1984208336,0.1729424197,-1.1622163416|H,-2.87041699,0.82690627 84,-1.9585715051|C,-3.1985810138,-1.2104567941,-1.1613429186|H,-2.8706 351613,-1.8655564757,-1.9567834861|O,-4.2622581373,0.6259100534,-0.385 6072049|O,-4.2625583266,-1.6621806093,-0.384186267|C,-5.0606349837,-0. 5179001931,-0.1168027614|H,-5.9495618421,-0.5181984291,-0.7723857587|H ,-5.3588623982,-0.5171844437,0.9353186814||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.4905865|RMSD=5.410e-009|RMSF=4.168e-006|ZeroPoint=0.19 34436|Thermal=0.2029314|Dipole=0.062357,-0.0003445,-0.4248586|DipoleDe riv=0.1647208,0.1541013,-0.0429985,0.0079404,0.116061,-0.0165236,0.036 4267,0.0081902,0.0083678,0.0276131,-0.0108905,0.0273142,0.0154855,-0.1 37766,-0.0016061,0.0340344,-0.0166855,0.0401079,-0.1498239,-0.206573,- 0.1191459,0.0337519,-0.0098755,0.0164614,-0.1843323,0.0268447,-0.04452 57,0.0593168,0.0516635,0.1214204,0.0195805,0.0107476,-0.0631824,0.0559 929,-0.0594323,-0.0461052,-0.1497639,0.2064307,-0.1193843,-0.0339738,- 0.0099037,-0.0164858,-0.1842559,-0.0268408,-0.044416,0.0593074,-0.0515 142,0.1214908,-0.0195195,0.0109114,0.0630939,0.0560251,0.0593577,-0.04 62632,0.1645981,-0.1541177,-0.0428219,-0.0078815,0.1160892,0.0164171,0 .036357,-0.0082981,0.0083343,0.0276219,0.0108693,0.0272971,-0.0154791, -0.1377388,0.0018243,0.0340612,0.0168852,0.0400769,0.0993934,0.0057234 ,0.0604325,0.0073942,-0.002732,-0.0127557,-0.0213839,-0.1017921,0.1861 952,0.0994241,-0.0056802,0.0604703,-0.0074381,-0.0025896,0.0129597,-0. 021326,0.102011,0.1860371,0.0311701,0.0379986,-0.0637681,0.0060733,-0. 019528,0.0600921,0.0401667,0.1069652,-0.149374,-0.2008213,-0.1147022,- 0.0051773,-0.0145646,0.0250567,-0.0148776,-0.0048891,0.0055787,0.02000 55,-0.2007899,0.1147594,-0.0052777,0.0146514,0.0250218,0.0148564,-0.00 48497,-0.0056022,0.0200216,0.0311544,-0.0381204,-0.0638068,-0.0060746, -0.0197154,-0.0602143,0.0401087,-0.1071257,-0.1491865,0.7229804,-0.255 1001,-0.0148847,-0.5377858,0.1343655,-0.0453295,-0.4145241,0.0984068,0 .077243,0.0036085,0.0388134,0.0188561,0.0000079,0.061792,0.0384201,0.0 293035,0.095603,-0.0345701,0.7232541,0.2549396,-0.015205,0.5371128,0.1 341638,0.0452516,-0.4152468,-0.0984165,0.0772729,0.0036155,-0.038745,0 .0189291,0.000058,0.0616201,-0.0385419,0.029277,-0.0957207,-0.0343792, -1.2395831,0.0274602,0.0570049,0.0324577,-0.5101495,0.0648942,0.584684 2,-0.1051071,-0.1915844,-1.239746,-0.0272233,0.0570062,-0.0314901,-0.5 101219,-0.0645126,0.5848198,0.1053853,-0.1916094,1.327117,-0.0000924,- 0.0029375,-0.0003098,0.6170314,-0.0000812,-0.2261397,-0.0000461,0.4946 794,-0.3090875,-0.0000114,-0.079374,-0.0000861,0.016669,-0.0000563,-0. 1984285,-0.0000426,-0.0927709,-0.0552801,0.0000111,0.00456,0.0000894,0 .0305911,-0.0001037,0.1141189,-0.0001181,-0.1335569|Polar=113.2391785, -0.000219,96.1869978,2.2819652,-0.000282,95.3363343|PG=C01 [X(C9H12O2) ]|NImag=1||0.25088412,-0.05486290,0.66684592,-0.21524399,-0.13445137,0 .48537088,-0.04267136,0.03654169,0.00846907,0.04103141,0.04050758,-0.3 2768083,0.01796497,-0.04306751,0.34642162,0.00860151,0.01116547,-0.051 35544,-0.01059971,-0.01819176,0.05147134,-0.08475729,-0.02676413,0.082 22382,0.00291165,0.00221857,-0.00288882,0.23433022,-0.04132186,-0.1729 5396,0.07625742,-0.00559911,-0.01151541,0.03097509,-0.04390167,0.65087 217,0.10297635,0.13314502,-0.28645525,0.00021398,-0.00224928,0.0032386 9,-0.21282251,0.00522641,0.64378435,0.00067284,0.00393249,0.00769821,- 0.00358793,-0.00113677,-0.00245329,-0.08906873,0.06779864,0.10060089,0 .08523128,-0.00939895,0.01075457,0.01276596,-0.00073596,0.00085855,-0. 00072229,0.06316865,-0.12691190,-0.10232700,-0.06691790,0.13243896,0.0 1498791,-0.01496828,-0.01426903,-0.00191625,-0.00014102,0.00013734,0.0 9719339,-0.10057865,-0.21289436,-0.10995408,0.11105648,0.22267058,0.00 223762,-0.00797203,-0.01272956,0.00664648,0.00063413,0.00470992,-0.071 21171,-0.02162156,0.03181191,0.00136847,0.01419331,-0.00106786,0.23433 769,0.01192581,-0.03514228,0.06922817,-0.00190965,0.00061648,0.0007329 4,0.02161684,-0.30418129,-0.02847994,-0.00455460,-0.01139711,0.0002276 1,0.04371319,0.65084843,0.00323504,0.02564469,0.02372956,0.00172980,0. 00325245,-0.00441084,0.03178998,0.02871924,-0.10799158,0.00000785,-0.0 2625174,0.00358386,-0.21287319,-0.00518924,0.64380798,0.00564588,-0.00 051066,0.00261848,0.00032340,0.00014484,0.00012017,0.00136668,0.004551 48,0.00000768,-0.00222763,-0.00035348,-0.00180110,-0.08909016,-0.06767 679,0.10069951,0.08525234,0.00065262,-0.00563052,-0.00225373,-0.000028 98,-0.00064409,0.00175466,-0.01419633,-0.01136221,0.02627059,0.0003518 7,0.00126504,-0.00028765,-0.06305191,-0.12663551,0.10220180,0.06678677 ,0.13213772,0.00293425,-0.00074432,0.00306185,0.00014808,-0.00010381,0 .00017534,-0.00105022,-0.00020893,0.00355168,-0.00180146,0.00028617,-0 .00017382,0.09728715,0.10045366,-0.21314911,-0.11005418,-0.11092375,0. 22294998,-0.00926188,-0.00184269,-0.01443601,-0.00002161,0.00021493,0. 00069179,0.00223776,-0.01193083,0.00324447,0.00564592,-0.00065112,0.00 293532,-0.08474191,0.04143345,0.10290071,0.00067312,0.00941948,0.01497 823,0.25088119,0.00182598,-0.00522279,-0.00708071,-0.00192156,0.000454 01,-0.00072162,0.00794865,-0.03526072,-0.02557127,0.00051182,-0.005626 61,0.00075464,0.02684995,-0.17323192,-0.13331296,-0.00392099,0.0107561 2,0.01493433,0.05468088,0.66715744,-0.01443593,0.00703515,-0.04412288, 0.00102023,-0.00011732,-0.00074332,-0.01275252,-0.06914932,0.02384507, 0.00261806,0.00226398,0.00305801,0.08218063,-0.07642533,-0.28620504,0. 00770091,-0.01279936,-0.01427312,-0.21528158,0.13427484,0.48507549,-0. 00002108,0.00192289,0.00101732,-0.00030411,-0.00020474,-0.00031926,0.0 0664684,0.00191018,0.00172680,0.00032342,0.00002889,0.00014809,0.00291 200,0.00559693,0.00020834,-0.00358761,0.00073445,-0.00191706,-0.042686 88,-0.03659844,0.00850857,0.04104961,-0.00021415,0.00045467,0.00011566 ,0.00020442,0.00000572,0.00012454,-0.00062959,0.00061151,-0.00325901,- 0.00014489,-0.00064609,0.00010479,-0.00222540,-0.01155201,0.00226728,0 .00113476,0.00085923,0.00014052,-0.04056193,-0.32769760,-0.01762497,0. 04312416,0.34644588,0.00069236,0.00071977,-0.00074456,-0.00031955,-0.0 0012441,0.00004874,0.00471042,-0.00074015,-0.00440572,0.00012006,-0.00 175366,0.00017744,-0.00289297,-0.03095540,0.00327463,-0.00245444,0.000 72177,0.00013634,0.00864847,-0.01082767,-0.05132252,-0.01064839,0.0178 2952,0.05142839,-0.11747730,0.03424583,0.06875626,-0.00075664,-0.00082 317,0.00066760,-0.00339962,0.00470045,0.00405999,0.00478863,0.00084613 ,-0.00008080,-0.00023679,-0.00120758,-0.00373677,-0.00083024,0.0002155 5,-0.00065934,0.00273468,-0.02174389,0.00096109,-0.00312784,-0.0010854 7,0.00282815,0.52306298,0.03140848,-0.10808161,-0.01823924,0.02259770, -0.00829828,-0.01941333,-0.00951976,0.01843084,0.00193413,0.00103885,- 0.00088070,0.00376197,-0.00058897,-0.00458947,-0.00483494,0.00072087,- 0.00027167,-0.00036635,-0.01095015,-0.01668881,0.01074306,0.00208569,0 .00068844,0.00161094,0.02505515,0.45856303,0.05887353,-0.02644643,-0.1 2063450,-0.00041002,0.00179794,0.00256473,0.02246192,-0.00360114,-0.02 589892,0.00480890,0.00327842,-0.00119759,-0.00258558,-0.00699472,-0.00 382991,-0.00035502,-0.00036113,0.00004999,-0.00358610,0.02061878,0.007 06707,0.00391131,0.00114877,-0.00142842,0.03000613,-0.03411125,0.55341 814,0.00274451,0.02174606,0.00093368,-0.00312941,0.00109043,0.00282716 ,-0.00023696,0.00120365,-0.00373762,-0.00083082,-0.00021635,-0.0006590 9,-0.00339350,-0.00469168,0.00406303,0.00478960,-0.00084753,-0.0000800 4,-0.11747649,-0.03415512,0.06879718,-0.00076291,0.00082178,0.00067132 ,-0.07261725,0.00425005,0.00170208,0.52307286,0.01094401,-0.01673520,- 0.01071361,-0.00207943,0.00068548,-0.00161413,0.00058412,-0.00457517,0 .00483669,-0.00072128,-0.00027060,0.00036688,0.00955212,0.01843123,-0. 00199100,-0.00103390,-0.00088916,-0.00376225,-0.03133306,-0.10801363,0 .01821427,-0.02259873,-0.00827202,0.01942830,-0.00428147,-0.16116435,0 .00290559,-0.02503865,0.45866038,-0.00360534,-0.02058275,0.00710132,0. 00391201,-0.00115152,-0.00142390,-0.00258474,0.00699489,-0.00384362,-0 .00035380,0.00036162,0.00004929,0.02244679,0.00354301,-0.02590004,0.00 480938,-0.00327946,-0.00118809,0.05891636,0.02642052,-0.12070336,-0.00 038285,-0.00178511,0.00254410,0.00170295,-0.00282119,-0.08131647,0.030 05022,0.03421050,0.55330375,0.00130101,-0.01012512,0.02363982,0.000482 32,-0.00000555,-0.00103401,-0.00140443,0.00302960,0.00282504,-0.000747 54,-0.00064615,0.00091871,0.00015089,0.00022786,-0.00018898,0.00001388 ,-0.00003965,-0.00004070,-0.00020190,-0.00074764,-0.00002317,-0.000150 51,-0.00010439,0.00002015,-0.05605181,0.01474414,-0.04194493,-0.000860 59,-0.00043841,0.00181327,0.06207576,-0.00431107,0.00626306,-0.0104677 7,-0.00055217,0.00040280,0.00035076,0.00233528,0.00075867,-0.00184540, 0.00048271,0.00029942,-0.00030858,-0.00008111,-0.00101817,-0.00064926, -0.00011542,0.00012115,0.00001417,0.00178979,-0.00324568,-0.00051237,- 0.00061409,-0.00056821,0.00089249,0.01518179,-0.08092579,0.08082579,0. 00524682,-0.01169177,0.02668602,-0.01735333,0.08825525,-0.00158276,0.0 0791602,-0.01975261,0.00032897,-0.00041499,0.00061246,0.00182222,-0.00 374317,-0.00234982,0.00118967,0.00080291,-0.00050649,-0.00027974,-0.00 109232,0.00049786,-0.00011293,0.00012097,-0.00005653,0.00066430,0.0000 9940,0.00066289,-0.00028464,0.00003297,-0.00021799,-0.04004759,0.08215 391,-0.26233190,-0.00040567,-0.00237713,0.00275870,0.04197416,-0.08629 142,0.28676054,-0.02243529,-0.00498642,0.00135249,0.00034695,0.0004787 6,0.00015695,0.00087811,0.00359845,-0.00233091,0.00058852,0.00012238,0 .00032136,0.00032774,-0.00226757,-0.00103775,-0.00012959,-0.00000408,- 0.00004184,0.00058791,0.00048127,0.00131525,-0.00013738,0.00007459,-0. 00011126,-0.25516231,-0.07681240,-0.06622307,0.00158035,0.00191780,-0. 00008602,-0.00547774,-0.00129308,-0.00322938,0.27865595,0.01122735,0.0 0528241,0.00166086,-0.00062648,0.00011149,0.00026160,0.00053147,-0.001 48355,0.00096078,-0.00050024,-0.00008414,-0.00011741,0.00032129,0.0009 7758,0.00100207,-0.00001101,0.00005768,0.00010491,0.00112099,-0.003243 48,-0.00274190,-0.00150157,-0.00017549,0.00045141,-0.07202168,-0.07002 349,-0.02084299,-0.02679008,-0.01572188,-0.00794056,0.01061658,0.00373 344,0.00305259,0.07674718,0.08329557,0.02262090,0.00714546,0.00178328, -0.00066054,-0.00003032,0.00057171,0.00075639,-0.00231058,0.00115950,- 0.00097309,-0.00018700,-0.00033229,-0.00014620,0.00054588,0.00100458,0 .00009552,0.00002031,0.00004411,0.00007285,0.00042036,-0.00115964,0.00 011984,0.00001435,0.00012805,-0.06281536,-0.02119936,-0.06749076,0.000 43343,0.00182674,-0.00011497,-0.03003328,-0.00930187,-0.00972458,0.068 06708,0.02425453,0.07137073,0.00058791,-0.00048126,0.00131626,-0.00013 681,-0.00007485,-0.00011135,0.00032810,0.00226582,-0.00104048,-0.00012 950,0.00000407,-0.00004186,0.00087598,-0.00360146,-0.00232639,0.000588 51,-0.00012196,0.00032169,-0.02243102,0.00499683,0.00135007,0.00034740 ,-0.00047871,0.00015740,0.00158956,-0.00192422,-0.00008216,-0.25514290 ,0.07680675,-0.06625468,0.00026954,-0.00017456,0.00069252,0.00274519,- 0.00084708,0.00039903,0.27863641,-0.00112291,-0.00324317,0.00274486,0. 00150232,-0.00017661,-0.00045142,-0.00032109,0.00097559,-0.00100152,0. 00001117,0.00005754,-0.00010493,-0.00053149,-0.00148191,-0.00095682,0. 00049893,-0.00008376,0.00011709,-0.01119356,0.00527471,-0.00166332,0.0 0062547,0.00011154,-0.00026132,0.02678757,-0.01572295,0.00794746,0.072 02080,-0.07002775,0.02085322,0.00062482,-0.00399543,-0.00002853,0.0008 4727,0.00125329,-0.00012484,-0.07674492,0.08329440,0.00007448,-0.00041 840,-0.00116308,0.00011836,-0.00001402,0.00012868,-0.00014607,-0.00054 726,0.00100703,0.00009563,-0.00002032,0.00004432,0.00075631,0.00231530 ,0.00115810,-0.00097386,0.00018682,-0.00033304,0.02263693,-0.00715909, 0.00178836,-0.00066148,0.00003106,0.00057235,0.00040291,-0.00181119,-0 .00012198,-0.06284272,0.02120781,-0.06750580,0.00033104,0.00060370,0.0 0046429,0.00039814,0.00012481,0.00187592,0.06809538,-0.02427072,0.0713 9120,-0.00020160,0.00074623,-0.00002405,-0.00015037,0.00010422,0.00001 962,0.00015088,-0.00022863,-0.00018821,0.00001394,0.00003961,-0.000040 76,-0.00140541,-0.00302407,0.00282900,-0.00074759,0.00064731,0.0009177 4,0.00130916,0.01015041,0.02362689,0.00048222,0.00000420,-0.00103385,- 0.00086272,0.00043524,0.00180433,-0.05607783,-0.01481577,-0.04200183,0 .00139084,-0.00028897,0.00027430,0.00027008,-0.00062637,0.00033160,-0. 00548893,-0.01064689,-0.03001952,0.06211089,-0.00178926,-0.00324204,0. 00051588,0.00061320,-0.00056932,-0.00089148,0.00008073,-0.00101633,0.0 0065099,0.00011528,0.00012093,-0.00001435,-0.00233197,0.00076697,0.001 84091,-0.00048109,0.00029876,0.00030719,0.00431377,0.00626206,0.010428 29,0.00055236,0.00040244,-0.00035056,-0.00526065,-0.01171727,-0.026668 41,-0.01525185,-0.08109648,-0.08100479,0.00028878,0.00146275,-0.000207 34,0.00017456,-0.00399873,-0.00059924,0.00129490,0.00374355,0.00929684 ,0.01743028,0.08843353,0.00066683,-0.00009574,0.00066173,-0.00028534,- 0.00003269,-0.00021707,-0.00027981,0.00109349,0.00049641,-0.00011297,- 0.00012116,-0.00005632,0.00182461,0.00374062,-0.00235700,0.00119050,-0 .00080420,-0.00050584,-0.00159163,-0.00794652,-0.01976157,0.00032872,0 .00041514,0.00061239,-0.00039842,0.00239291,0.00278476,-0.04010534,-0. 08233569,-0.26212605,0.00027415,0.00020835,0.00234369,0.00069242,0.000 03379,0.00046573,-0.00323332,-0.00306405,-0.00972453,0.04203380,0.0864 9058,0.28654362,0.02873181,0.00623421,0.04698997,-0.00129867,0.0006509 9,-0.00071522,0.00077306,0.03102604,-0.03098800,-0.00167101,0.00054931 ,0.00013648,0.00403364,-0.02852809,-0.00947531,-0.00090190,-0.00059326 ,-0.00050926,0.00870142,0.00451583,0.02202949,-0.00122053,-0.00036831, -0.00064028,-0.01771770,-0.00206427,-0.00312238,-0.00291567,-0.0001234 2,-0.00141164,-0.00014282,-0.00005395,-0.00209483,-0.00106294,0.001161 07,0.00033924,-0.00044591,-0.00058273,0.00026937,-0.00009785,-0.000102 60,-0.00062560,0.30000413,0.03749165,-0.00981314,0.05551443,-0.0080397 6,-0.00175695,-0.00439993,0.00515288,0.04103337,-0.03307118,-0.0026258 0,0.00023024,-0.00163186,0.00902433,-0.04487664,-0.02469339,-0.0023629 7,-0.00014682,-0.00174631,0.03082292,-0.00436465,0.05298028,-0.0021174 9,0.00017826,-0.00074751,-0.00553535,0.00067809,-0.00330996,-0.0058707 8,0.00050590,-0.00326145,0.00011288,-0.00012011,0.00027619,-0.00141543 ,0.00078265,0.00097994,-0.00243253,-0.00094687,0.00082719,0.00040443,0 .00007858,-0.00070600,0.00114033,0.69099236,0.02553841,0.00467858,0.02 418017,-0.00180847,-0.00016731,-0.00056940,-0.00292279,0.02913983,-0.0 2883641,-0.00165385,-0.00031549,-0.00140264,-0.00183493,-0.01821771,-0 .01693665,-0.00088061,-0.00033088,-0.00051955,0.00942634,0.00089174,0. 01554043,-0.00119631,0.00025386,-0.00040121,-0.00212888,0.00075765,-0. 00105216,-0.00177425,0.00074929,-0.00135088,0.00287346,-0.00042636,-0. 00025062,0.00076033,-0.00032899,-0.00030784,-0.00084194,-0.00043690,0. 00012471,-0.00038006,-0.00039937,-0.00009042,-0.24434730,-0.18452150,0 .40883164,-0.00648938,0.00158660,-0.01184338,0.00040385,-0.00028944,0. 00014043,-0.00091239,-0.00407845,0.00389524,0.00021121,-0.00017307,0.0 0005664,-0.00185579,0.00581858,0.00133397,0.00026030,0.00001138,0.0002 1144,-0.00257372,-0.00032260,-0.00626779,0.00017758,-0.00003700,0.0002 2349,0.00073671,0.00069649,-0.00276582,0.00076836,0.00028410,0.0003592 0,-0.00042100,-0.00036191,0.00148896,0.00054683,-0.00035547,0.00055134 ,0.00011937,-0.00012636,-0.00008183,-0.00019443,0.00001826,0.00003119, -0.05168693,-0.03695368,0.07342470,0.07278244,-0.00311202,0.00172872,- 0.00423950,0.00027692,0.00008474,-0.00004661,-0.00061062,-0.00153918,0 .00144673,0.00006207,-0.00001381,-0.00001900,-0.00033297,0.00168490,-0 .00003296,0.00011038,-0.00000998,0.00007699,-0.00107166,-0.00055430,-0 .00165015,0.00026616,-0.00005871,0.00015381,0.00023676,-0.00008596,-0. 00015601,0.00030713,-0.00010692,0.00021094,0.00040302,0.00011210,0.000 08655,0.00011654,-0.00006408,-0.00013762,0.00010121,0.00005760,-0.0001 3066,0.00005823,-0.00009198,-0.00005213,-0.04903113,-0.17032924,0.1442 3045,0.05505178,0.16987109,-0.00697188,0.00117630,-0.01237662,0.000295 21,-0.00059478,0.00001407,-0.00084946,-0.00457812,0.00416389,0.0003441 4,-0.00006674,0.00014239,-0.00158790,0.00507774,0.00127910,0.00020004, -0.00002448,0.00018727,-0.00180021,-0.00038631,-0.00517777,0.00006512, -0.00001521,0.00011598,0.00169361,0.00035451,0.00029390,0.00052676,0.0 0041230,0.00030304,-0.00056916,-0.00005727,0.00091665,0.00031531,-0.00 026797,0.00038486,0.00016757,-0.00002193,0.00003520,-0.00002147,0.0000 0823,0.00023143,0.08990876,0.15383448,-0.19563602,-0.08495907,-0.14751 580,0.20669975,0.00869206,-0.00449091,0.02202300,-0.00121982,0.0003678 7,-0.00064053,0.00403656,0.02850484,-0.00950511,-0.00090147,0.00059277 ,-0.00050968,0.00076569,-0.03105575,-0.03094098,-0.00167026,-0.0005488 4,0.00013758,0.02872255,-0.00618249,0.04698141,-0.00129712,-0.00065179 ,-0.00071342,-0.00291324,0.00012205,-0.00141133,-0.01771912,0.00206484 ,-0.00312085,-0.00009760,0.00010191,-0.00062560,-0.00044517,0.00058288 ,0.00026828,-0.00106331,-0.00116083,0.00034027,-0.00014547,0.00005118, -0.00209602,-0.05809799,-0.05262144,-0.00304428,0.00321073,-0.01000473 ,-0.00292362,0.30002058,-0.03081458,-0.00442615,-0.05296418,0.00211632 ,0.00017833,0.00074699,-0.00903578,-0.04482698,0.02473121,0.00236247,- 0.00014480,0.00174617,-0.00514881,0.04104603,0.03298869,0.00262367,0.0 0023229,0.00162954,-0.03746648,-0.00987972,-0.05547563,0.00803729,-0.0 0175286,0.00440111,0.00586926,0.00050823,0.00326052,0.00553613,0.00068 062,0.00330815,-0.00040510,0.00008008,0.00070595,0.00243141,-0.0009481 5,-0.00082550,0.00141683,0.00078167,-0.00098203,-0.00010959,-0.0001192 8,-0.00027670,0.05255642,-0.34537510,0.02233358,-0.00880338,-0.0064169 5,-0.01000560,-0.00139534,0.69148905,0.00946588,-0.00086785,0.01561172 ,-0.00119896,-0.00025426,-0.00040185,-0.00182048,0.01825497,-0.0169921 7,-0.00088386,0.00033057,-0.00052234,-0.00292089,-0.02922974,-0.028841 73,-0.00165699,0.00031379,-0.00140497,0.02558358,-0.00464023,0.0242574 5,-0.00181865,0.00016908,-0.00057508,-0.00178197,-0.00075127,-0.001354 92,-0.00213726,-0.00075988,-0.00105741,-0.00037896,0.00039904,-0.00009 173,-0.00084491,0.00043842,0.00012496,0.00075825,0.00032740,-0.0003067 5,0.00287588,0.00042605,-0.00025112,-0.00311879,-0.02199439,-0.0797675 6,0.00119157,0.02100947,0.00786904,-0.24431453,0.18422226,0.40832270,- 0.00257310,0.00031495,-0.00626650,0.00017751,0.00003725,0.00022340,-0. 00185644,-0.00581487,0.00134078,0.00026024,-0.00001114,0.00021142,-0.0 0091120,0.00408204,0.00388911,0.00021107,0.00017310,0.00005642,-0.0064 9033,-0.00159967,-0.01183861,0.00040379,0.00028947,0.00013991,0.000768 31,-0.00028364,0.00035953,0.00073444,-0.00070003,-0.00276753,-0.000194 40,-0.00001801,0.00003122,0.00011936,0.00012641,-0.00008196,0.00054702 ,0.00035586,0.00055089,-0.00042154,0.00036350,0.00148932,0.00321513,0. 00879851,0.00117311,-0.00130237,-0.00028010,-0.00098757,-0.05168414,0. 03704748,0.07336362,0.07277717,0.00106984,-0.00055179,0.00164573,-0.00 026607,-0.00005880,-0.00015361,0.00033158,0.00167964,0.00003188,-0.000 11023,-0.00001002,-0.00007678,0.00060942,-0.00153635,-0.00144016,-0.00 006167,-0.00001372,0.00001920,0.00310527,0.00173253,0.00422361,-0.0002 7651,0.00008559,0.00004670,-0.00030669,-0.00010759,-0.00021049,-0.0002 3450,-0.00008622,0.00015709,-0.00005824,-0.00009180,0.00005243,-0.0001 0104,0.00005779,0.00013062,-0.00011620,-0.00006351,0.00013832,-0.00040 396,0.00011204,-0.00008558,0.00999981,-0.00643164,-0.02098882,0.000279 08,-0.00014695,0.00082531,0.04914207,-0.17075258,-0.14428043,-0.055160 61,0.17029170,-0.00180143,0.00038075,-0.00518137,0.00006543,0.00001540 ,0.00011615,-0.00158949,-0.00507884,0.00128576,0.00020027,0.00002471,0 .00018737,-0.00084934,0.00458631,0.00416049,0.00034428,0.00006690,0.00 014233,-0.00697878,-0.00119264,-0.01238297,0.00029574,0.00059470,0.000 01326,0.00052679,-0.00041180,0.00030408,0.00169507,-0.00035454,0.00029 394,-0.00002153,-0.00000768,0.00023122,0.00016769,0.00002188,0.0000349 9,0.00031590,0.00026863,0.00038450,-0.00056798,0.00005825,0.00091763,- 0.00293468,0.01002387,0.00788273,-0.00098841,-0.00082606,-0.00074156,0 .08982679,-0.15388439,-0.19522581,-0.08486868,0.14758082,0.20629296,-0 .01335709,0.00411806,-0.00339501,0.00068205,-0.00051853,0.00052799,-0. 00237444,-0.00708879,0.00804569,0.00020558,0.00007873,-0.00043582,0.00 109911,0.00506393,-0.00110804,0.00000273,0.00045179,-0.00019103,-0.000 09519,-0.00067832,-0.00289387,-0.00003693,0.00032892,0.00000723,-0.002 42847,-0.00161798,-0.00203303,0.00053971,-0.00080793,0.00024494,0.0000 9742,0.00020939,0.00042044,-0.00185004,0.00094236,0.00103841,-0.000025 09,0.00020139,-0.00028253,0.00017802,0.00019209,0.00008320,-0.14230798 ,0.07049802,0.09239954,-0.01634452,0.00598032,0.00718443,-0.03145938,0 .02203005,0.03144778,0.00469254,0.00066692,0.00099786,0.33986195,-0.00 433115,0.00165768,-0.00282989,0.00141738,0.00084557,0.00060201,-0.0009 0403,-0.00240526,0.00253458,0.00046727,0.00011845,0.00066499,-0.002012 50,0.00351377,0.00149791,0.00019138,0.00004382,0.00005804,-0.00207418, 0.00010584,-0.00460218,0.00014593,0.00031095,0.00006674,-0.00049659,-0 .00037359,0.00073596,0.00054506,-0.00021682,0.00038686,-0.00018192,0.0 0025223,-0.00090110,-0.00009957,0.00019386,-0.00046017,0.00038576,0.00 019224,-0.00014460,-0.00004655,0.00000954,0.00011628,0.03271268,-0.107 86612,-0.01914853,-0.01606262,0.01138503,0.00541446,0.02260662,-0.0423 7654,-0.01396131,-0.00007790,-0.00395524,0.00267220,0.01817552,0.35303 357,-0.00277569,0.00065362,-0.00265928,0.00055648,0.00057718,-0.000001 78,-0.00220374,-0.00520616,0.00092746,0.00023524,0.00069676,0.00125071 ,0.00161193,0.00132955,0.00659368,0.00035416,-0.00018677,0.00028753,-0 .00368722,0.00140871,-0.00326628,0.00022422,0.00004553,-0.00004485,-0. 00027442,-0.00003762,0.00063971,0.00050508,-0.00037234,0.00015643,-0.0 0028081,-0.00001376,-0.00029369,0.00036215,-0.00013096,-0.00016223,0.0 0035716,0.00013194,0.00007684,-0.00005182,-0.00003843,0.00001323,0.077 97672,-0.04031730,-0.09838822,0.01845977,-0.01089885,-0.00806316,0.037 81918,-0.02944946,-0.01158582,0.00028519,-0.00047054,0.00148668,-0.154 25615,0.04160722,0.16597940,-0.00009410,0.00067488,-0.00289437,-0.0000 3712,-0.00032891,0.00000761,0.00109871,-0.00506530,-0.00110248,0.00000 265,-0.00045206,-0.00019046,-0.00237252,0.00709925,0.00803685,0.000205 46,-0.00007917,-0.00043592,-0.01335453,-0.00411896,-0.00339044,0.00068 181,0.00051927,0.00052719,0.00054002,0.00080795,0.00024418,-0.00242757 ,0.00161654,-0.00203358,0.00017767,-0.00019220,0.00008361,-0.00002500, -0.00020162,-0.00028226,-0.00184988,-0.00094064,0.00103950,0.00009707, -0.00020891,0.00042101,-0.03147123,-0.02199342,0.03148032,0.00469256,- 0.00066761,0.00099720,-0.14232602,-0.07036811,0.09248515,-0.01634270,- 0.00596622,0.00718878,0.02266328,0.00966780,-0.00840439,0.33988285,0.0 0206973,0.00010919,0.00459917,-0.00014557,0.00031097,-0.00006717,0.002 01482,0.00351127,-0.00149398,-0.00019100,0.00004414,-0.00005771,0.0009 0120,-0.00240426,-0.00253221,-0.00046695,0.00011688,-0.00066339,0.0043 3010,0.00166034,0.00282463,-0.00141654,0.00084422,-0.00060304,-0.00054 462,-0.00021693,-0.00038659,0.00049715,-0.00037509,-0.00073513,0.00004 645,0.00000954,-0.00011631,-0.00038532,0.00019248,0.00014448,0.0001006 5,0.00019483,0.00045971,0.00018220,0.00025338,0.00090100,-0.02256119,- 0.04231259,0.01399034,0.00007564,-0.00395770,-0.00266507,-0.03260052,- 0.10776512,0.01913329,0.01609245,0.01139033,-0.00544164,-0.00970012,-0 .06065058,0.01571596,-0.01842003,0.35299614,-0.00369121,-0.00141241,-0 .00327169,0.00022448,-0.00004600,-0.00004470,0.00160947,-0.00132706,0. 00659832,0.00035450,0.00018703,0.00028742,-0.00220407,0.00521230,0.000 92471,0.00023578,-0.00069537,0.00125234,-0.00278133,-0.00065890,-0.002 66277,0.00055822,-0.00057838,-0.00000033,0.00050601,0.00037272,0.00015 666,-0.00027527,0.00003899,0.00064091,-0.00005186,0.00003845,0.0000132 0,0.00035750,-0.00013217,0.00007692,0.00036198,0.00013030,-0.00016319, -0.00028129,0.00001322,-0.00029504,0.03785720,0.02948193,-0.01163828,0 .00028451,0.00047717,0.00148849,0.07802411,0.04030297,-0.09844998,0.01 843837,0.01086951,-0.00806887,-0.00839531,-0.01563028,0.00632515,-0.15 424992,-0.04177951,0.16606939,-0.00250864,-0.00032627,-0.00131153,0.00 028472,-0.00000064,0.00005546,0.00015030,-0.00218794,0.00120447,-0.000 08096,0.00009732,-0.00004978,0.00015054,0.00218959,0.00120195,-0.00008 092,-0.00009743,-0.00004956,-0.00250863,0.00032515,-0.00131201,0.00028 476,0.00000054,0.00005545,-0.00039857,-0.00014178,0.00063934,-0.000398 49,0.00014264,0.00063944,-0.00025917,0.00005604,-0.00031303,0.00034770 ,0.00001342,-0.00016264,0.00034762,-0.00001379,-0.00016271,-0.00025952 ,-0.00005637,-0.00031303,-0.03580108,-0.01752346,0.02528964,-0.0008232 5,0.00186512,-0.00163501,-0.03578870,0.01756751,0.02526062,-0.00082466 ,-0.00186808,-0.00163159,-0.13034664,-0.03522199,0.02000888,-0.1303603 1,0.03529177,0.01997511,0.59700408,0.00317003,-0.00045258,0.00026860,- 0.00042985,-0.00035910,-0.00011582,-0.00019168,0.00000091,-0.00363260, -0.00027518,-0.00021764,-0.00034911,0.00019108,0.00000575,0.00363245,0 .00027501,-0.00021667,0.00034898,-0.00317067,-0.00045281,-0.00026848,0 .00042986,-0.00035905,0.00011636,0.00033508,0.00044506,0.00072829,-0.0 0033485,0.00044452,-0.00072935,0.00002675,-0.00013896,-0.00009325,0.00 053284,-0.00030219,-0.00038186,-0.00053327,-0.00030178,0.00038256,-0.0 0002702,-0.00013859,0.00009400,-0.04481847,0.00783719,0.03316428,0.006 06029,-0.00212606,-0.00115633,0.04486548,0.00776135,-0.03320350,-0.006 05385,-0.00212045,0.00115598,-0.05248383,-0.14110013,0.00294955,0.0525 4532,-0.14118093,-0.00288858,-0.00009726,0.36736653,-0.00106069,0.0002 5967,-0.00003481,0.00014530,0.00006244,0.00009818,-0.00050183,-0.00016 515,-0.00001889,-0.00013985,-0.00040149,-0.00029351,-0.00050192,0.0001 6521,-0.00002332,-0.00014011,0.00040142,-0.00029445,-0.00105671,-0.000 25880,-0.00003428,0.00014473,-0.00006188,0.00009809,-0.00014229,-0.000 07256,-0.00060727,-0.00014186,0.00007130,-0.00060644,-0.00009674,-0.00 012712,0.00028071,-0.00037122,0.00013142,0.00025407,-0.00037055,-0.000 13059,0.00025386,-0.00009666,0.00012765,0.00028064,0.02949260,0.014071 71,-0.01964792,0.00492371,-0.00202329,-0.00235886,0.02943256,-0.014114 14,-0.01958934,0.00493136,0.00202216,-0.00236278,0.01432599,-0.0023846 1,-0.07466805,0.01427448,0.00244826,-0.07467030,-0.03236940,0.00020936 ,0.66390902,0.00020341,0.00032409,0.00091625,0.00002582,-0.00001360,0. 00000937,0.00022237,0.00023100,-0.00018331,-0.00001857,-0.00003572,-0. 00003208,0.00022232,-0.00023126,-0.00018309,-0.00001857,0.00003569,-0. 00003213,0.00020347,-0.00032290,0.00091641,0.00002581,0.00001362,0.000 00935,-0.00020203,-0.00006182,-0.00028283,-0.00020198,0.00006150,-0.00 028276,0.00001819,-0.00000980,0.00004235,-0.00022576,0.00007660,0.0000 7417,-0.00022574,-0.00007642,0.00007424,0.00001820,0.00000983,0.000042 33,0.00113525,-0.00090759,-0.00133252,-0.00036663,-0.00009799,-0.00008 434,0.00113489,0.00090532,-0.00133214,-0.00036642,0.00009787,-0.000084 37,-0.01965363,-0.01779013,-0.00818993,-0.01964494,0.01778536,-0.00821 153,-0.19044582,-0.00004949,-0.10749017,0.21944705,-0.00092332,0.00011 692,0.00008411,0.00011162,0.00005238,0.00004619,0.00012981,0.00011287, 0.00081663,0.00004196,0.00002466,0.00000633,-0.00012990,0.00011103,-0. 00081739,-0.00004193,0.00002457,-0.00000633,0.00092404,0.00011648,-0.0 0008334,-0.00011167,0.00005238,-0.00004627,-0.00017406,-0.00012101,-0. 00019681,0.00017396,-0.00012081,0.00019675,-0.00002168,0.00002391,0.00 001850,-0.00015104,0.00007996,0.00009334,0.00015098,0.00007980,-0.0000 9341,0.00002177,0.00002389,-0.00001852,0.00481835,-0.00240224,-0.00713 580,-0.00086979,-0.00018539,-0.00059890,-0.00482193,-0.00239411,0.0071 3951,0.00086970,-0.00018479,0.00059948,-0.03573026,-0.00945132,-0.0055 3476,0.03574934,-0.00945562,0.00556497,-0.00005440,-0.04503118,-0.0000 5975,0.00005396,0.06204899,0.00054786,0.00015372,0.00061275,-0.0000476 8,-0.00003954,-0.00000859,-0.00008438,0.00055577,-0.00045011,0.0000251 4,0.00005998,0.00002029,-0.00008428,-0.00055651,-0.00044834,0.00002519 ,-0.00005999,0.00002037,0.00054659,-0.00015319,0.00061305,-0.00004752, 0.00003947,-0.00000857,-0.00004511,-0.00001972,-0.00009235,-0.00004534 ,0.00001978,-0.00009266,0.00002126,-0.00000663,0.00004303,-0.00004834, 0.00001586,0.00002748,-0.00004854,-0.00001592,0.00002764,0.00002128,0. 00000665,0.00004305,-0.00230366,0.00092732,-0.00027233,0.00004769,0.00 007986,0.00030613,-0.00229746,-0.00092416,-0.00028062,0.00004649,-0.00 007915,0.00030538,0.00946684,-0.00135492,0.01355684,0.00942252,0.00138 184,0.01355076,-0.11280472,-0.00005929,-0.16105866,0.12221360,0.000041 51,0.15191858,0.00014695,-0.00002558,0.00018976,-0.00000231,0.00001414 ,0.00000321,0.00009077,0.00001886,-0.00005465,-0.00004853,-0.00012927, -0.00012969,0.00009084,-0.00001896,-0.00005466,-0.00004850,0.00012911, -0.00012984,0.00014692,0.00002580,0.00018973,-0.00000232,-0.00001413,0 .00000322,-0.00003836,0.00000234,-0.00000898,-0.00003835,-0.00000233,- 0.00000895,0.00003198,0.00001595,-0.00003657,-0.00004350,0.00001398,-0 .00001275,-0.00004350,-0.00001398,-0.00001273,0.00003197,-0.00001601,- 0.00003657,0.00024578,-0.00304623,0.00178034,-0.00093953,0.00037318,0. 00069155,0.00024574,0.00304702,0.00177606,-0.00093930,-0.00037183,0.00 069167,-0.00974300,-0.00701629,0.02136799,-0.00973616,0.00704435,0.021 35457,-0.06768436,0.00003369,0.04680928,0.00871329,-0.00001553,-0.0245 2744,0.07956350,-0.00009090,-0.00003707,-0.00012581,0.00002054,0.00003 125,0.00002892,-0.00003875,0.00004512,0.00034556,0.00000129,-0.0000090 9,-0.00003454,0.00003859,0.00004474,-0.00034541,-0.00000123,-0.0000091 5,0.00003464,0.00009071,-0.00003682,0.00012554,-0.00002050,0.00003121, -0.00002896,0.00000764,-0.00004421,0.00003840,-0.00000762,-0.00004428, -0.00003826,0.00000630,0.00002153,-0.00005281,-0.00000712,0.00002696,- 0.00001765,0.00000723,0.00002700,0.00001761,-0.00000631,0.00002158,0.0 0005282,0.00346240,-0.00557452,0.00222806,-0.00144842,0.00076303,0.000 85117,-0.00346794,-0.00557930,-0.00222098,0.00144910,0.00076183,-0.000 85229,-0.02031174,-0.00326695,0.02754094,0.02032282,-0.00331487,-0.027 54089,0.00004030,-0.04936322,-0.00017121,0.00000189,0.00647861,-0.0000 1271,-0.00004827,0.05902664,-0.00004640,-0.00008667,-0.00009214,0.0000 1913,0.00000265,-0.00000054,-0.00007077,0.00001742,0.00007870,0.000027 69,0.00005230,0.00003937,-0.00007082,-0.00001737,0.00007901,0.00002767 ,-0.00005225,0.00003939,-0.00004637,0.00008661,-0.00009230,0.00001914, -0.00000269,-0.00000051,-0.00000054,0.00000800,0.00007814,-0.00000055, -0.00000786,0.00007820,-0.00002692,-0.00000327,-0.00000928,0.00005804, -0.00001199,-0.00001458,0.00005803,0.00001192,-0.00001462,-0.00002692, 0.00000325,-0.00000935,-0.00271289,0.00148343,0.00050843,0.00028243,-0 .00004334,-0.00007720,-0.00270975,-0.00147537,0.00051332,0.00028072,0. 00004221,-0.00007611,0.00680044,0.00506035,0.00183971,0.00677543,-0.00 505693,0.00188091,0.05778466,-0.00017224,-0.30890570,0.00342312,-0.000 01603,-0.01833312,-0.06984458,0.00017787,0.32249027||-0.00000102,-0.00 000072,-0.00000224,0.00000059,0.00000010,0.00000128,0.00000131,0.00000 066,0.00000212,-0.00000160,-0.00000035,-0.00000020,-0.00000241,-0.0000 0077,-0.00000146,-0.00000179,-0.00000037,-0.00000013,0.00000128,0.0000 0038,0.00000364,-0.00000103,0.00000005,-0.00000047,0.00000030,0.000002 75,0.00000120,-0.00000109,-0.00000113,0.00000101,0.00000157,0.00000032 ,0.00000087,-0.00000006,0.00000027,0.00000212,0.00000035,-0.00000063,0 .00000110,0.00000017,-0.00000002,0.00000124,-0.00000132,-0.00000063,0. 00000064,-0.00000150,-0.00000103,-0.00000222,0.00000690,0.00000017,-0. 00000651,0.00000446,-0.00000123,0.00000143,0.00001031,0.00000925,-0.00 000190,-0.00001211,0.00001423,-0.00000008,-0.00000216,-0.00002093,0.00 000185,0.00000052,-0.00000170,-0.00000222,-0.00000167,0.00000131,-0.00 000108|||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 9 minutes 41.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:32:08 2018.