Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15128. 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 05-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=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=101,11=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=101,11=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 -1.30031 0.82043 0. C -1.42326 1.45333 -1.3703 C -1.42412 -1.15145 -1.37255 C -1.30083 -0.52092 -0.00111 H -1.22206 1.45856 0.86552 H -1.40579 2.55936 -1.32373 H -1.40744 -2.25756 -1.32775 H -1.22356 -1.16062 0.86335 C -2.73967 0.92524 -2.00631 H -2.85511 1.3182 -3.03019 H -3.60105 1.30768 -1.43052 C -2.74025 -0.62131 -2.00751 H -2.85668 -1.01252 -3.03195 H -3.60179 -1.00409 -1.43216 C 0.27578 -0.6227 -2.8323 C 0.27582 0.93599 -2.83149 C 2.17378 0.15621 -1.69409 H 0.25349 -1.0767 -3.84062 H 0.25272 1.39098 -3.83937 H 3.23664 0.15598 -1.9704 H 1.95565 0.15621 -0.61694 O 1.57047 -0.99572 -2.31259 O 1.57097 1.30841 -2.31253 Add virtual bond connecting atoms C15 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5545 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2999 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1071 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5545 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3022 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1028 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5466 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1028 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1045 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5587 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.106 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4441 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.099 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.44 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4399 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6542 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0073 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3386 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.2199 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 107.2775 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 114.8905 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 111.7133 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 103.8732 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 106.8135 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.2144 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 107.2675 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.7368 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 111.7162 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 104.1225 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 106.7286 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.653 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 126.343 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.004 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.333 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 109.2405 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.899 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2016 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8296 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2669 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.9017 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 110.3567 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.2364 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.825 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2713 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.1789 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 103.2597 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 117.9628 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 111.9915 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 114.2639 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9567 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 103.8939 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 103.0175 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 118.0972 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 112.1006 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 114.2607 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9573 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.8932 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.0206 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 107.2928 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 107.294 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.7445 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.7466 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.2745 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8791 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.8716 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.2793 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 57.6562 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -60.9157 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.7044 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -122.3601 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 119.0681 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0065 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -179.9852 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9758 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0325 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -177.2529 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 66.3556 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -54.7437 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 59.3706 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -57.0209 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -178.1202 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -53.5804 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -169.9719 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 68.9288 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 54.5773 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -178.4456 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.7436 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 177.534 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -55.4889 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 65.2131 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -64.2544 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 62.7227 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -176.5753 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.2759 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.7318 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -57.6664 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 122.3259 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 60.6989 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -119.3088 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 54.7581 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 177.2791 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -66.3457 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 178.1227 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -59.3563 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 57.0188 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -68.677 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 53.844 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 170.2192 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -54.5453 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) 178.3623 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 57.8585 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -177.5811 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 55.3265 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -65.1772 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 64.1232 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -62.9692 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) 176.527 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -0.0103 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -122.2539 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 120.4699 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 122.2046 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0389 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -117.3151 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -120.491 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 117.2654 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0108 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,2) 0.0308 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -129.3456 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) 117.5123 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 129.4242 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0478 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -113.0942 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -117.4317 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 113.1919 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0498 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) -96.5172 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 14.8241 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 135.1058 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 96.201 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -14.9064 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -135.1844 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -138.9209 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 94.2159 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -24.3868 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 138.9534 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -94.1811 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 24.4203 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 -1.300310 0.820433 0.000000 2 6 0 -1.423262 1.453333 -1.370296 3 6 0 -1.424124 -1.151455 -1.372554 4 6 0 -1.300830 -0.520923 -0.001113 5 1 0 -1.222056 1.458560 0.865517 6 1 0 -1.405787 2.559362 -1.323731 7 1 0 -1.407443 -2.257562 -1.327745 8 1 0 -1.223565 -1.160624 0.863353 9 6 0 -2.739673 0.925235 -2.006315 10 1 0 -2.855107 1.318199 -3.030187 11 1 0 -3.601047 1.307677 -1.430523 12 6 0 -2.740250 -0.621315 -2.007514 13 1 0 -2.856676 -1.012522 -3.031946 14 1 0 -3.601794 -1.004094 -1.432157 15 6 0 0.275777 -0.622704 -2.832299 16 6 0 0.275821 0.935990 -2.831492 17 6 0 2.173778 0.156213 -1.694087 18 1 0 0.253493 -1.076697 -3.840620 19 1 0 0.252721 1.390980 -3.839371 20 1 0 3.236639 0.155977 -1.970402 21 1 0 1.955650 0.156212 -0.616939 22 8 0 1.570466 -0.995719 -2.312591 23 8 0 1.570971 1.308406 -2.312529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514395 0.000000 3 C 2.405738 2.604789 0.000000 4 C 1.341357 2.405689 1.514471 0.000000 5 H 1.078169 2.244854 3.444121 2.162315 0.000000 6 H 2.187982 1.107147 3.711183 3.353877 2.457301 7 H 3.353869 3.711173 1.107140 2.187975 4.319066 8 H 2.162373 3.444102 2.244903 1.078188 2.619185 9 C 2.471447 1.554460 2.538693 2.860503 3.291659 10 H 3.441976 2.196288 3.300705 3.869552 4.226472 11 H 2.752670 2.183481 3.284765 3.267719 3.309707 12 C 2.860450 2.538635 1.554481 2.471367 3.858121 13 H 3.869715 3.300939 2.196609 3.442132 4.895758 14 H 3.267537 3.284627 2.183464 2.752413 4.123969 15 C 3.548044 3.055179 2.302194 3.242170 4.499890 16 C 3.242667 2.299918 3.061983 3.552389 4.023008 17 C 3.921786 3.837455 3.841650 3.923974 4.447400 18 H 4.556728 3.913446 2.985186 4.179308 5.545494 19 H 4.180694 2.984818 3.919307 4.560824 4.931075 20 H 4.990781 4.874211 4.877449 4.992486 5.442345 21 H 3.379805 3.696906 3.701867 3.382664 3.740535 22 O 4.109482 3.980978 3.142530 3.716544 4.891016 23 O 3.718893 3.142330 3.988115 4.115377 4.233618 6 7 8 9 10 6 H 0.000000 7 H 4.816926 0.000000 8 H 4.319125 2.457233 0.000000 9 C 2.217103 3.516460 3.858029 0.000000 10 H 2.559884 4.216646 4.895523 1.102751 0.000000 11 H 2.529286 4.187289 4.123930 1.104429 1.765067 12 C 3.516398 2.217152 3.291362 1.546551 2.195624 13 H 4.216804 2.560215 4.226386 2.195566 2.330722 14 H 4.187173 2.529281 3.309054 2.189799 2.916211 15 C 3.902433 2.787413 4.024330 3.488740 3.688997 16 C 2.781454 3.910678 4.505089 3.126378 3.160423 17 C 4.327306 4.334243 4.451573 4.983059 5.331516 18 H 4.723226 3.235381 4.931136 4.041219 4.006959 19 H 3.231750 4.730356 5.550290 3.539977 3.212269 20 H 5.267501 5.273109 5.445826 6.025724 6.291524 21 H 4.192129 4.200231 3.746028 4.956594 5.506120 22 O 4.740731 3.380845 4.233252 4.728760 5.045281 23 O 3.376937 4.749408 4.898139 4.338460 4.483893 11 12 13 14 15 11 H 0.000000 12 C 2.189726 0.000000 13 H 2.915813 1.102751 0.000000 14 H 2.311772 1.104452 1.764822 0.000000 15 C 4.552045 3.126770 3.162922 4.140219 0.000000 16 C 4.138958 3.492968 3.694512 4.556091 1.558694 17 C 5.894399 4.985023 5.334911 5.896792 2.346198 18 H 5.133350 3.539795 3.214222 4.546340 1.106037 19 H 4.545439 4.045109 4.012120 5.136959 2.251588 20 H 6.954986 6.027335 6.294502 6.956985 3.180553 21 H 5.732772 4.958803 5.509690 5.735510 2.887300 22 O 5.729592 4.337686 4.485236 5.246666 1.444111 23 O 5.246685 4.733232 5.050577 5.734127 2.382619 16 17 18 19 20 16 C 0.000000 17 C 2.346057 0.000000 18 H 2.251610 3.132916 0.000000 19 H 1.106060 3.133266 2.467677 0.000000 20 H 3.180619 1.098191 3.730464 3.731226 0.000000 21 H 2.886888 1.099012 3.848314 3.848206 1.863544 22 O 2.382617 1.439958 2.018873 3.124715 2.054174 23 O 1.444102 1.439929 3.124024 2.018873 2.054165 21 22 23 21 H 0.000000 22 O 2.085797 0.000000 23 O 2.085798 2.304125 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 -1.245013 0.661753 1.475697 2 6 0 -1.032447 1.301380 0.119568 3 6 0 -1.038143 -1.303353 0.103421 4 6 0 -1.248032 -0.679575 1.467412 5 1 0 -1.376546 1.295613 2.337886 6 1 0 -1.024427 2.407118 0.174810 7 1 0 -1.035059 -2.409704 0.145093 8 1 0 -1.382922 -1.323514 2.321598 9 6 0 -2.157636 0.780556 -0.818002 10 1 0 -2.021844 1.178625 -1.837395 11 1 0 -3.131679 1.163162 -0.464992 12 6 0 -2.161115 -0.765962 -0.827467 13 1 0 -2.027777 -1.152046 -1.851782 14 1 0 -3.136806 -1.148562 -0.478959 15 6 0 0.964797 -0.773452 -0.900338 16 6 0 0.967879 0.785213 -0.891318 17 6 0 2.533767 -0.006046 0.666208 18 1 0 1.185479 -1.222704 -1.886639 19 1 0 1.189548 1.244930 -1.872589 20 1 0 3.631893 -0.008498 0.654448 21 1 0 2.062229 -0.010308 1.658911 22 8 0 2.095095 -1.153118 -0.085638 23 8 0 2.100350 1.150968 -0.073295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8829794 0.8548178 0.8205557 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.9895914963 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= 225 RedAO= T EigKep= 1.62D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.434005574 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0114 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.69D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.33D-04 3.10D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.47D-07 1.21D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 7.72D-10 3.62D-06. 60 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 6.53D-13 9.40D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 6.02D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16458 -19.16448 -10.28365 -10.26252 -10.26232 Alpha occ. eigenvalues -- -10.20864 -10.20858 -10.18861 -10.18779 -10.18661 Alpha occ. eigenvalues -- -10.18642 -1.07226 -0.98560 -0.82882 -0.74491 Alpha occ. eigenvalues -- -0.73650 -0.71298 -0.62029 -0.59991 -0.58985 Alpha occ. eigenvalues -- -0.58660 -0.50858 -0.49637 -0.48380 -0.48252 Alpha occ. eigenvalues -- -0.45221 -0.42564 -0.41048 -0.40603 -0.38922 Alpha occ. eigenvalues -- -0.38099 -0.37579 -0.35784 -0.34594 -0.33075 Alpha occ. eigenvalues -- -0.31851 -0.30742 -0.30439 -0.28027 -0.21034 Alpha occ. eigenvalues -- -0.20778 Alpha virt. eigenvalues -- -0.02941 -0.02487 0.07408 0.09183 0.09472 Alpha virt. eigenvalues -- 0.11760 0.11968 0.13131 0.13533 0.15053 Alpha virt. eigenvalues -- 0.15132 0.16651 0.17347 0.17806 0.18560 Alpha virt. eigenvalues -- 0.19878 0.20504 0.21239 0.22595 0.23230 Alpha virt. eigenvalues -- 0.25306 0.25890 0.29574 0.30692 0.38061 Alpha virt. eigenvalues -- 0.39965 0.47661 0.48471 0.49738 0.52039 Alpha virt. eigenvalues -- 0.52484 0.54085 0.54630 0.56287 0.57737 Alpha virt. eigenvalues -- 0.59033 0.60861 0.61674 0.61867 0.64493 Alpha virt. eigenvalues -- 0.67753 0.68644 0.68948 0.71729 0.72696 Alpha virt. eigenvalues -- 0.76081 0.77791 0.79489 0.81353 0.81517 Alpha virt. eigenvalues -- 0.82427 0.82918 0.82931 0.83482 0.84554 Alpha virt. eigenvalues -- 0.85509 0.86169 0.86782 0.89339 0.90156 Alpha virt. eigenvalues -- 0.92619 0.92638 0.93880 0.96145 0.97426 Alpha virt. eigenvalues -- 0.99978 1.00506 1.02601 1.06056 1.09752 Alpha virt. eigenvalues -- 1.10202 1.13902 1.14919 1.19832 1.22107 Alpha virt. eigenvalues -- 1.28565 1.31637 1.34245 1.37549 1.39728 Alpha virt. eigenvalues -- 1.40326 1.42886 1.45156 1.50013 1.52798 Alpha virt. eigenvalues -- 1.55236 1.63832 1.67595 1.67704 1.70593 Alpha virt. eigenvalues -- 1.70884 1.72141 1.73763 1.75222 1.80204 Alpha virt. eigenvalues -- 1.81498 1.82820 1.83107 1.87261 1.89560 Alpha virt. eigenvalues -- 1.90261 1.91407 1.92435 1.93299 1.93499 Alpha virt. eigenvalues -- 1.94476 1.97312 1.97970 2.01080 2.01282 Alpha virt. eigenvalues -- 2.02062 2.03622 2.04202 2.04526 2.10468 Alpha virt. eigenvalues -- 2.11921 2.15636 2.18576 2.20152 2.23501 Alpha virt. eigenvalues -- 2.24457 2.25919 2.30819 2.31972 2.32020 Alpha virt. eigenvalues -- 2.36840 2.37894 2.40826 2.41862 2.42478 Alpha virt. eigenvalues -- 2.43125 2.45154 2.46299 2.48122 2.48494 Alpha virt. eigenvalues -- 2.51188 2.52252 2.55470 2.56358 2.57670 Alpha virt. eigenvalues -- 2.59343 2.59622 2.63376 2.64536 2.69042 Alpha virt. eigenvalues -- 2.70895 2.71572 2.72229 2.75905 2.76819 Alpha virt. eigenvalues -- 2.77623 2.80713 2.81852 2.83203 2.85485 Alpha virt. eigenvalues -- 2.86161 2.88205 2.91690 2.98055 3.05300 Alpha virt. eigenvalues -- 3.14196 3.22094 3.25345 3.26855 3.29442 Alpha virt. eigenvalues -- 3.30214 3.34581 3.38425 3.39258 3.39427 Alpha virt. eigenvalues -- 3.40917 3.53524 3.69587 3.94049 4.04003 Alpha virt. eigenvalues -- 4.19069 4.34359 4.39843 4.43814 4.46144 Alpha virt. eigenvalues -- 4.56468 4.66922 4.70330 4.94716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891158 0.416646 -0.049912 0.598791 0.379581 -0.041611 2 C 0.416646 5.021775 -0.018640 -0.049873 -0.045579 0.361343 3 C -0.049912 -0.018640 5.021635 0.416643 0.005388 0.000292 4 C 0.598791 -0.049873 0.416643 4.890792 -0.048902 0.007655 5 H 0.379581 -0.045579 0.005388 -0.048902 0.624507 -0.006499 6 H -0.041611 0.361343 0.000292 0.007655 -0.006499 0.654440 7 H 0.007649 0.000285 0.361407 -0.041621 -0.000129 -0.000033 8 H -0.048895 0.005393 -0.045581 0.379515 -0.006404 -0.000129 9 C -0.037088 0.356739 -0.046330 -0.033874 0.003955 -0.043533 10 H 0.004719 -0.033852 0.002019 0.001155 -0.000202 -0.001328 11 H -0.005972 -0.034225 0.002705 0.001798 0.000589 -0.002558 12 C -0.033857 -0.046343 0.356940 -0.037125 -0.000139 0.006026 13 H 0.001155 0.002019 -0.033821 0.004721 0.000019 -0.000139 14 H 0.001794 0.002718 -0.034290 -0.005992 -0.000015 -0.000128 15 C -0.009566 -0.016090 0.213666 -0.002234 -0.000069 0.000939 16 C -0.002274 0.213761 -0.015982 -0.009414 0.000907 -0.014377 17 C -0.000451 0.001470 0.001457 -0.000455 -0.000002 -0.000073 18 H 0.000170 0.001333 -0.014072 0.000160 0.000002 -0.000034 19 H 0.000163 -0.014033 0.001316 0.000165 -0.000013 0.000412 20 H 0.000054 -0.000083 -0.000082 0.000053 -0.000001 0.000001 21 H 0.000462 0.001542 0.001520 0.000460 0.000108 -0.000009 22 O 0.000629 -0.000073 -0.015438 0.000214 0.000001 -0.000008 23 O 0.000206 -0.015433 -0.000061 0.000611 -0.000058 0.000706 7 8 9 10 11 12 1 C 0.007649 -0.048895 -0.037088 0.004719 -0.005972 -0.033857 2 C 0.000285 0.005393 0.356739 -0.033852 -0.034225 -0.046343 3 C 0.361407 -0.045581 -0.046330 0.002019 0.002705 0.356940 4 C -0.041621 0.379515 -0.033874 0.001155 0.001798 -0.037125 5 H -0.000129 -0.006404 0.003955 -0.000202 0.000589 -0.000139 6 H -0.000033 -0.000129 -0.043533 -0.001328 -0.002558 0.006026 7 H 0.654345 -0.006482 0.006023 -0.000139 -0.000129 -0.043530 8 H -0.006482 0.624543 -0.000140 0.000019 -0.000014 0.003948 9 C 0.006023 -0.000140 4.976417 0.369621 0.377595 0.336450 10 H -0.000139 0.000019 0.369621 0.641856 -0.040393 -0.031444 11 H -0.000129 -0.000014 0.377595 -0.040393 0.641248 -0.038450 12 C -0.043530 0.003948 0.336450 -0.031444 -0.038450 4.976124 13 H -0.001338 -0.000202 -0.031435 -0.010611 0.004797 0.369640 14 H -0.002537 0.000594 -0.038496 0.004801 -0.012110 0.377550 15 C -0.014192 0.000909 -0.005973 0.001161 0.000010 -0.008947 16 C 0.000920 -0.000068 -0.008965 -0.002272 0.001404 -0.005871 17 C -0.000071 -0.000002 -0.000033 0.000001 0.000001 -0.000033 18 H 0.000414 -0.000013 0.000187 -0.000135 0.000007 0.000127 19 H -0.000033 0.000002 0.000133 0.001111 -0.000052 0.000181 20 H 0.000001 -0.000001 0.000001 0.000000 0.000000 0.000001 21 H -0.000009 0.000106 -0.000036 -0.000001 0.000001 -0.000036 22 O 0.000698 -0.000059 0.000051 -0.000001 0.000000 0.000249 23 O -0.000008 0.000001 0.000251 0.000021 -0.000007 0.000050 13 14 15 16 17 18 1 C 0.001155 0.001794 -0.009566 -0.002274 -0.000451 0.000170 2 C 0.002019 0.002718 -0.016090 0.213761 0.001470 0.001333 3 C -0.033821 -0.034290 0.213666 -0.015982 0.001457 -0.014072 4 C 0.004721 -0.005992 -0.002234 -0.009414 -0.000455 0.000160 5 H 0.000019 -0.000015 -0.000069 0.000907 -0.000002 0.000002 6 H -0.000139 -0.000128 0.000939 -0.014377 -0.000073 -0.000034 7 H -0.001338 -0.002537 -0.014192 0.000920 -0.000071 0.000414 8 H -0.000202 0.000594 0.000909 -0.000068 -0.000002 -0.000013 9 C -0.031435 -0.038496 -0.005973 -0.008965 -0.000033 0.000187 10 H -0.010611 0.004801 0.001161 -0.002272 0.000001 -0.000135 11 H 0.004797 -0.012110 0.000010 0.001404 0.000001 0.000007 12 C 0.369640 0.377550 -0.008947 -0.005871 -0.000033 0.000127 13 H 0.641911 -0.040471 -0.002269 0.001146 0.000001 0.001111 14 H -0.040471 0.641592 0.001405 0.000008 0.000001 -0.000052 15 C -0.002269 0.001405 4.907150 0.343490 -0.055994 0.362967 16 C 0.001146 0.000008 0.343490 4.907208 -0.055987 -0.038462 17 C 0.000001 0.000001 -0.055994 -0.055987 4.571537 0.005842 18 H 0.001111 -0.000052 0.362967 -0.038462 0.005842 0.607491 19 H -0.000133 0.000007 -0.038382 0.363158 0.005840 -0.002414 20 H 0.000000 0.000000 0.004129 0.004134 0.373793 -0.000055 21 H -0.000001 0.000001 0.000825 0.000799 0.367991 -0.000384 22 O 0.000021 -0.000007 0.240143 -0.037642 0.244320 -0.042048 23 O -0.000001 0.000000 -0.037692 0.240206 0.244299 0.002187 19 20 21 22 23 1 C 0.000163 0.000054 0.000462 0.000629 0.000206 2 C -0.014033 -0.000083 0.001542 -0.000073 -0.015433 3 C 0.001316 -0.000082 0.001520 -0.015438 -0.000061 4 C 0.000165 0.000053 0.000460 0.000214 0.000611 5 H -0.000013 -0.000001 0.000108 0.000001 -0.000058 6 H 0.000412 0.000001 -0.000009 -0.000008 0.000706 7 H -0.000033 0.000001 -0.000009 0.000698 -0.000008 8 H 0.000002 -0.000001 0.000106 -0.000059 0.000001 9 C 0.000133 0.000001 -0.000036 0.000051 0.000251 10 H 0.001111 0.000000 -0.000001 -0.000001 0.000021 11 H -0.000052 0.000000 0.000001 0.000000 -0.000007 12 C 0.000181 0.000001 -0.000036 0.000249 0.000050 13 H -0.000133 0.000000 -0.000001 0.000021 -0.000001 14 H 0.000007 0.000000 0.000001 -0.000007 0.000000 15 C -0.038382 0.004129 0.000825 0.240143 -0.037692 16 C 0.363158 0.004134 0.000799 -0.037642 0.240206 17 C 0.005840 0.373793 0.367991 0.244320 0.244299 18 H -0.002414 -0.000055 -0.000384 -0.042048 0.002187 19 H 0.607055 -0.000057 -0.000385 0.002184 -0.042050 20 H -0.000057 0.625671 -0.057621 -0.032838 -0.032817 21 H -0.000385 -0.057621 0.662881 -0.044681 -0.044659 22 O 0.002184 -0.032838 -0.044681 8.226576 -0.047028 23 O -0.042050 -0.032817 -0.044659 -0.047028 8.226510 Mulliken charges: 1 1 C -0.073550 2 C -0.110799 3 C -0.110780 4 C -0.073242 5 H 0.092954 6 H 0.078646 7 H 0.078512 8 H 0.092959 9 C -0.181520 10 H 0.093896 11 H 0.103754 12 C -0.181511 13 H 0.093881 14 H 0.103627 15 C 0.114614 16 C 0.114173 17 C 0.296546 18 H 0.115673 19 H 0.115822 20 H 0.115717 21 H 0.111124 22 O -0.495262 23 O -0.495233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019405 2 C -0.032153 3 C -0.032268 4 C 0.019716 9 C 0.016130 12 C 0.015996 15 C 0.230287 16 C 0.229996 17 C 0.523387 22 O -0.495262 23 O -0.495233 APT charges: 1 1 C -0.415636 2 C -0.696951 3 C -0.696835 4 C -0.414844 5 H 0.552832 6 H 0.469800 7 H 0.470964 8 H 0.553350 9 C -0.857911 10 H 0.388875 11 H 0.550939 12 C -0.858909 13 H 0.389511 14 H 0.550786 15 C -0.447487 16 C -0.446104 17 C -0.457330 18 H 0.539520 19 H 0.540130 20 H 0.694565 21 H 0.210247 22 O -0.309874 23 O -0.309636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.137196 2 C -0.227152 3 C -0.225871 4 C 0.138505 9 C 0.081902 12 C 0.081388 15 C 0.092033 16 C 0.094026 17 C 0.447482 22 O -0.309874 23 O -0.309636 Electronic spatial extent (au): = 1648.2627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0535 Y= 0.0038 Z= 0.0070 Tot= 1.0535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9919 YY= -68.1757 ZZ= -59.7267 XY= -0.0014 XZ= 0.0624 YZ= -0.0555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0271 YY= -4.2110 ZZ= 4.2381 XY= -0.0014 XZ= 0.0624 YZ= -0.0555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.1926 YYY= -0.0140 ZZZ= -0.8830 XYY= -6.9798 XXY= -0.1129 XXZ= 6.1790 XZZ= 10.0303 YZZ= 0.0219 YYZ= 1.0780 XYZ= -0.0974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.8368 YYYY= -459.6695 ZZZZ= -397.1712 XXXY= -0.3935 XXXZ= 25.3567 YYYX= 0.2455 YYYZ= -0.1610 ZZZX= -14.4569 ZZZY= 0.0484 XXYY= -311.0618 XXZZ= -273.9355 YYZZ= -136.8015 XXYZ= -0.2370 YYXZ= -8.2961 ZZXY= 0.0254 N-N= 6.229895914963D+02 E-N=-2.410329239004D+03 KE= 4.948136747516D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 236.099 0.484 164.693 -47.785 -0.074 168.296 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 0.010962456 0.019497298 -0.038161589 2 6 0.000175245 0.012026749 0.004206603 3 6 0.000095656 -0.011380113 0.004278058 4 6 0.010857414 -0.019483424 -0.038240988 5 1 0.003683736 0.001043462 0.006261082 6 1 0.004373565 -0.010385948 -0.004400957 7 1 0.004529284 0.010384665 -0.004507439 8 1 0.003697075 -0.001037880 0.006264630 9 6 0.012572316 0.005306695 -0.010988249 10 1 0.000757564 -0.001301919 0.003802701 11 1 0.005951704 0.000120286 -0.001204744 12 6 0.012476512 -0.005359125 -0.010964362 13 1 0.000812425 0.001281849 0.003799768 14 1 0.005932811 -0.000093856 -0.001197142 15 6 0.010606082 0.028076940 0.032907193 16 6 0.010371919 -0.028730347 0.033131913 17 6 -0.023835468 -0.000021047 -0.018492530 18 1 -0.019032987 -0.003212280 0.012477457 19 1 -0.019070164 0.003197756 0.012541331 20 1 -0.001929272 0.000010538 0.008202401 21 1 0.006301554 0.000001966 -0.000888183 22 8 -0.020107410 0.011905312 0.000566143 23 8 -0.020182016 -0.011847578 0.000606905 ------------------------------------------------------------------- Cartesian Forces: Max 0.038240988 RMS 0.013479994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054332286 RMS 0.009890599 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 --- -0.03642 -0.01351 0.00059 0.00206 0.00330 Eigenvalues --- 0.01180 0.01243 0.01439 0.01509 0.01908 Eigenvalues --- 0.02080 0.02515 0.02779 0.02985 0.03123 Eigenvalues --- 0.03294 0.03680 0.03781 0.03877 0.04109 Eigenvalues --- 0.04288 0.04711 0.05355 0.05485 0.06241 Eigenvalues --- 0.06694 0.06960 0.07720 0.07763 0.08533 Eigenvalues --- 0.09433 0.09583 0.09749 0.10601 0.10777 Eigenvalues --- 0.10926 0.11895 0.12660 0.14430 0.17059 Eigenvalues --- 0.20300 0.20989 0.21118 0.22417 0.22583 Eigenvalues --- 0.24940 0.25891 0.26451 0.27235 0.31041 Eigenvalues --- 0.31341 0.31427 0.31431 0.31479 0.31621 Eigenvalues --- 0.32068 0.32369 0.32585 0.32849 0.34626 Eigenvalues --- 0.37585 0.37669 0.52649 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D5 D32 1 0.67333 0.67329 -0.10762 -0.07859 0.07858 R1 R7 D31 D2 D35 1 -0.07501 -0.07499 0.05174 -0.05164 -0.05088 RFO step: Lambda0=3.919327350D-02 Lambda=-7.24775025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03133760 RMS(Int)= 0.00244113 Iteration 2 RMS(Cart)= 0.00379782 RMS(Int)= 0.00044270 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00044269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.02846 0.00000 -0.05035 -0.05045 2.81134 R2 2.53480 0.01881 0.00000 0.02270 0.02319 2.55798 R3 2.03745 0.00591 0.00000 0.00399 0.00399 2.04143 R4 2.09220 -0.01049 0.00000 -0.00788 -0.00788 2.08432 R5 2.93750 -0.01156 0.00000 -0.01151 -0.01182 2.92568 R6 4.34621 -0.05433 0.00000 -0.02356 -0.02364 4.32257 R7 2.86194 -0.02842 0.00000 -0.06453 -0.06401 2.79792 R8 2.09219 -0.01049 0.00000 -0.00908 -0.00908 2.08311 R9 2.93754 -0.01153 0.00000 -0.01846 -0.01808 2.91946 R10 4.35052 -0.05429 0.00000 0.23001 0.22983 4.58034 R11 2.03748 0.00590 0.00000 0.00450 0.00450 2.04198 R12 2.08390 -0.00407 0.00000 -0.00289 -0.00289 2.08101 R13 2.08707 -0.00523 0.00000 -0.00416 -0.00416 2.08290 R14 2.92256 0.00808 0.00000 0.00722 0.00732 2.92988 R15 2.08390 -0.00407 0.00000 -0.00368 -0.00368 2.08022 R16 2.08711 -0.00522 0.00000 -0.00269 -0.00269 2.08443 R17 2.94551 -0.02625 0.00000 -0.07344 -0.07382 2.87169 R18 2.09011 -0.00967 0.00000 -0.00823 -0.00823 2.08187 R19 2.72897 -0.02862 0.00000 -0.03653 -0.03638 2.69259 R20 2.09015 -0.00971 0.00000 -0.00806 -0.00806 2.08209 R21 2.72896 -0.02864 0.00000 -0.02027 -0.02031 2.70865 R22 2.07528 -0.00393 0.00000 -0.00191 -0.00191 2.07337 R23 2.07683 -0.00212 0.00000 -0.00097 -0.00097 2.07586 R24 2.72113 -0.01585 0.00000 -0.00572 -0.00587 2.71526 R25 2.72107 -0.01585 0.00000 -0.01290 -0.01308 2.70799 A1 2.00109 0.00147 0.00000 0.01350 0.01316 2.01426 A2 2.07707 0.00237 0.00000 0.00479 0.00492 2.08199 A3 2.20502 -0.00384 0.00000 -0.01830 -0.01816 2.18686 A4 1.95861 0.00320 0.00000 0.01084 0.01071 1.96932 A5 1.87235 0.01284 0.00000 0.03026 0.02893 1.90128 A6 2.00522 -0.01439 0.00000 -0.01816 -0.01751 1.98771 A7 1.94977 0.00133 0.00000 0.00627 0.00604 1.95580 A8 1.81293 0.00382 0.00000 -0.01494 -0.01538 1.79755 A9 1.86425 -0.00789 0.00000 -0.01688 -0.01622 1.84802 A10 1.95851 0.00325 0.00000 0.02518 0.02420 1.98271 A11 1.87217 0.01276 0.00000 0.04304 0.04089 1.91306 A12 2.00254 -0.01430 0.00000 -0.05132 -0.05084 1.95170 A13 1.94982 0.00137 0.00000 0.01780 0.01666 1.96648 A14 1.81728 0.00365 0.00000 0.00802 0.00844 1.82572 A15 1.86277 -0.00780 0.00000 -0.04741 -0.04682 1.81594 A16 2.00107 0.00155 0.00000 0.01007 0.01030 2.01137 A17 2.20510 -0.00389 0.00000 -0.01892 -0.01909 2.18602 A18 2.07701 0.00235 0.00000 0.00884 0.00866 2.08568 A19 1.92567 0.00015 0.00000 -0.00075 -0.00054 1.92514 A20 1.90661 -0.00247 0.00000 -0.00618 -0.00610 1.90050 A21 1.91810 0.00048 0.00000 0.00802 0.00749 1.92559 A22 1.85357 0.00039 0.00000 0.00101 0.00093 1.85450 A23 1.93434 0.00071 0.00000 0.00258 0.00289 1.93723 A24 1.92452 0.00068 0.00000 -0.00519 -0.00518 1.91934 A25 1.91815 0.00050 0.00000 0.00613 0.00632 1.92446 A26 1.92609 0.00008 0.00000 0.00227 0.00209 1.92818 A27 1.90654 -0.00242 0.00000 -0.00692 -0.00688 1.89965 A28 1.93426 0.00074 0.00000 0.00141 0.00151 1.93577 A29 1.92460 0.00064 0.00000 -0.00385 -0.00408 1.92051 A30 1.85317 0.00041 0.00000 0.00055 0.00059 1.85376 A31 1.80222 0.00623 0.00000 -0.02633 -0.02694 1.77528 A32 2.05884 -0.01168 0.00000 -0.02553 -0.02487 2.03397 A33 1.95462 -0.00651 0.00000 -0.01310 -0.01281 1.94181 A34 1.99428 0.00229 0.00000 0.02617 0.02553 2.01981 A35 1.83184 0.00348 0.00000 0.01740 0.01722 1.84906 A36 1.81329 0.00720 0.00000 0.02601 0.02508 1.83837 A37 1.79799 0.00649 0.00000 0.04099 0.04102 1.83901 A38 2.06119 -0.01178 0.00000 -0.05283 -0.05307 2.00811 A39 1.95653 -0.00654 0.00000 -0.02661 -0.02714 1.92939 A40 1.99422 0.00219 0.00000 0.00942 0.00996 2.00419 A41 1.83185 0.00341 0.00000 0.00824 0.00871 1.84056 A42 1.81328 0.00725 0.00000 0.02446 0.02326 1.83654 A43 2.02494 -0.00670 0.00000 -0.01393 -0.01393 2.01101 A44 1.87261 0.00126 0.00000 0.00625 0.00644 1.87905 A45 1.87263 0.00126 0.00000 0.00926 0.00939 1.88203 A46 1.91540 0.00165 0.00000 -0.00172 -0.00187 1.91353 A47 1.91544 0.00163 0.00000 0.00444 0.00434 1.91978 A48 1.85484 0.00153 0.00000 -0.00343 -0.00351 1.85133 A49 1.90030 -0.00468 0.00000 -0.00984 -0.00968 1.89062 A50 1.90017 -0.00463 0.00000 -0.01043 -0.01070 1.88947 D1 -3.12901 0.00146 0.00000 -0.00481 -0.00503 -3.13404 D2 1.00629 -0.01111 0.00000 -0.04046 -0.04086 0.96543 D3 -1.06318 -0.00141 0.00000 -0.02931 -0.02966 -1.09283 D4 0.01229 0.00279 0.00000 -0.01782 -0.01779 -0.00550 D5 -2.13559 -0.00978 0.00000 -0.05347 -0.05363 -2.18922 D6 2.07813 -0.00008 0.00000 -0.04233 -0.04242 2.03571 D7 0.00011 0.00004 0.00000 -0.00604 -0.00579 -0.00568 D8 -3.14133 0.00146 0.00000 -0.02362 -0.02311 3.11874 D9 -3.14117 -0.00141 0.00000 0.00809 0.00785 -3.13332 D10 0.00057 0.00001 0.00000 -0.00949 -0.00947 -0.00890 D11 -3.09365 0.00936 0.00000 0.03077 0.03086 -3.06279 D12 1.15812 0.01026 0.00000 0.03360 0.03361 1.19173 D13 -0.95546 0.01068 0.00000 0.03889 0.03921 -0.91625 D14 1.03621 -0.00424 0.00000 -0.00739 -0.00740 1.02881 D15 -0.99520 -0.00335 0.00000 -0.00456 -0.00466 -0.99986 D16 -3.10878 -0.00292 0.00000 0.00074 0.00094 -3.10784 D17 -0.93515 -0.00501 0.00000 0.01667 0.01684 -0.91832 D18 -2.96657 -0.00412 0.00000 0.01950 0.01958 -2.94699 D19 1.20303 -0.00369 0.00000 0.02479 0.02518 1.22822 D20 0.95255 0.00223 0.00000 0.00961 0.00925 0.96180 D21 -3.11446 0.00246 0.00000 0.02013 0.01900 -3.09547 D22 -1.00782 -0.00246 0.00000 -0.01072 -0.01069 -1.01851 D23 3.09855 0.00040 0.00000 0.00173 0.00180 3.10035 D24 -0.96846 0.00064 0.00000 0.01224 0.01154 -0.95692 D25 1.13818 -0.00428 0.00000 -0.01860 -0.01815 1.12004 D26 -1.12145 0.00024 0.00000 -0.00573 -0.00539 -1.12684 D27 1.09472 0.00047 0.00000 0.00479 0.00436 1.09908 D28 -3.08182 -0.00444 0.00000 -0.02606 -0.02533 -3.10715 D29 3.12895 -0.00150 0.00000 -0.02057 -0.02101 3.10795 D30 -0.01277 -0.00281 0.00000 -0.00438 -0.00476 -0.01753 D31 -1.00647 0.01108 0.00000 0.04747 0.04826 -0.95821 D32 2.13499 0.00977 0.00000 0.06366 0.06451 2.19950 D33 1.05940 0.00151 0.00000 -0.01316 -0.01313 1.04627 D34 -2.08233 0.00020 0.00000 0.00302 0.00312 -2.07921 D35 0.95571 -0.01066 0.00000 -0.04794 -0.04878 0.90693 D36 3.09410 -0.00934 0.00000 -0.04054 -0.04119 3.05292 D37 -1.15795 -0.01023 0.00000 -0.04263 -0.04331 -1.20127 D38 3.10883 0.00297 0.00000 0.02415 0.02424 3.13307 D39 -1.03596 0.00428 0.00000 0.03155 0.03183 -1.00413 D40 0.99517 0.00340 0.00000 0.02946 0.02971 1.02487 D41 -1.19864 0.00359 0.00000 0.01587 0.01584 -1.18280 D42 0.93975 0.00491 0.00000 0.02327 0.02344 0.96319 D43 2.97089 0.00403 0.00000 0.02118 0.02131 2.99220 D44 -0.95200 -0.00229 0.00000 0.00732 0.00668 -0.94531 D45 3.11301 -0.00245 0.00000 0.01253 0.01170 3.12471 D46 1.00982 0.00233 0.00000 0.00788 0.00729 1.01711 D47 -3.09937 -0.00040 0.00000 0.00081 0.00086 -3.09852 D48 0.96563 -0.00056 0.00000 0.00602 0.00588 0.97151 D49 -1.13756 0.00422 0.00000 0.00137 0.00146 -1.13609 D50 1.11916 -0.00020 0.00000 -0.00203 -0.00114 1.11802 D51 -1.09902 -0.00036 0.00000 0.00318 0.00388 -1.09514 D52 3.08098 0.00442 0.00000 -0.00146 -0.00053 3.08045 D53 -0.00018 -0.00004 0.00000 0.00978 0.00956 0.00938 D54 -2.13373 -0.00097 0.00000 0.00181 0.00157 -2.13216 D55 2.10260 -0.00232 0.00000 0.00265 0.00245 2.10505 D56 2.13287 0.00095 0.00000 0.01600 0.01597 2.14884 D57 -0.00068 0.00001 0.00000 0.00803 0.00797 0.00730 D58 -2.04754 -0.00134 0.00000 0.00887 0.00886 -2.03868 D59 -2.10297 0.00228 0.00000 0.01562 0.01567 -2.08730 D60 2.04667 0.00135 0.00000 0.00765 0.00767 2.05434 D61 -0.00019 0.00000 0.00000 0.00849 0.00855 0.00836 D62 0.00054 0.00001 0.00000 -0.00134 -0.00144 -0.00091 D63 -2.25751 0.00866 0.00000 0.02855 0.02831 -2.22919 D64 2.05098 -0.00315 0.00000 -0.01029 -0.01026 2.04071 D65 2.25888 -0.00865 0.00000 -0.03700 -0.03742 2.22145 D66 0.00083 0.00001 0.00000 -0.00711 -0.00767 -0.00683 D67 -1.97387 -0.01180 0.00000 -0.04596 -0.04624 -2.02011 D68 -2.04957 0.00319 0.00000 0.01733 0.01744 -2.03213 D69 1.97557 0.01184 0.00000 0.04722 0.04719 2.02277 D70 0.00087 0.00003 0.00000 0.00838 0.00862 0.00949 D71 -1.68454 -0.00545 0.00000 0.01791 0.01839 -1.66616 D72 0.25873 0.00080 0.00000 -0.00927 -0.00957 0.24916 D73 2.35804 0.00818 0.00000 0.03969 0.03999 2.39804 D74 1.67902 0.00566 0.00000 0.03520 0.03494 1.71397 D75 -0.26017 -0.00085 0.00000 -0.00527 -0.00520 -0.26536 D76 -2.35941 -0.00811 0.00000 -0.03061 -0.03160 -2.39101 D77 -2.42463 -0.00419 0.00000 -0.00308 -0.00302 -2.42765 D78 1.64438 0.00224 0.00000 0.01121 0.01124 1.65562 D79 -0.42563 -0.00143 0.00000 0.00880 0.00907 -0.41656 D80 2.42519 0.00422 0.00000 0.00660 0.00646 2.43165 D81 -1.64377 -0.00222 0.00000 -0.00157 -0.00168 -1.64545 D82 0.42621 0.00147 0.00000 -0.00322 -0.00361 0.42260 Item Value Threshold Converged? Maximum Force 0.054332 0.000450 NO RMS Force 0.009891 0.000300 NO Maximum Displacement 0.149587 0.001800 NO RMS Displacement 0.032031 0.001200 NO Predicted change in Energy=-9.269059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271900 0.817504 -0.023327 2 6 0 -1.418429 1.441503 -1.365863 3 6 0 -1.477409 -1.180913 -1.326383 4 6 0 -1.298721 -0.535743 -0.005780 5 1 0 -1.142898 1.450563 0.842466 6 1 0 -1.383109 2.543390 -1.331866 7 1 0 -1.461631 -2.282366 -1.285215 8 1 0 -1.186562 -1.150347 0.875874 9 6 0 -2.720650 0.921465 -2.022154 10 1 0 -2.810808 1.306669 -3.049860 11 1 0 -3.584573 1.320685 -1.466131 12 6 0 -2.750506 -0.628580 -2.005288 13 1 0 -2.848376 -1.030793 -3.025297 14 1 0 -3.633875 -0.983528 -1.448200 15 6 0 0.306567 -0.601014 -2.861313 16 6 0 0.267879 0.917559 -2.819848 17 6 0 2.153779 0.170098 -1.688580 18 1 0 0.259045 -1.053373 -3.864713 19 1 0 0.202775 1.405831 -3.805394 20 1 0 3.221454 0.194669 -1.940123 21 1 0 1.926594 0.136692 -0.614351 22 8 0 1.578768 -0.974512 -2.339561 23 8 0 1.535985 1.317510 -2.284633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487699 0.000000 3 C 2.394548 2.623376 0.000000 4 C 1.353627 2.402844 1.480596 0.000000 5 H 1.080279 2.225470 3.426437 2.165460 0.000000 6 H 2.168714 1.102977 3.725500 3.353608 2.445340 7 H 3.352246 3.724992 1.102335 2.171217 4.308524 8 H 2.165244 3.434651 2.221589 1.080569 2.601491 9 C 2.470828 1.548204 2.539633 2.865501 3.312898 10 H 3.430368 2.189234 3.307022 3.866176 4.237078 11 H 2.771882 2.171827 3.273784 3.286954 3.362776 12 C 2.864542 2.543332 1.544914 2.472717 3.875170 13 H 3.861774 3.303137 2.188241 3.429867 4.901569 14 H 3.294375 3.285690 2.168905 2.781013 4.168564 15 C 3.543715 3.063308 2.423812 3.276474 4.475253 16 C 3.193972 2.287406 3.111278 3.533455 3.960673 17 C 3.863610 3.805429 3.891265 3.905098 4.349007 18 H 4.538746 3.909293 3.078093 4.193559 5.512955 19 H 4.101807 2.929315 3.957241 4.523413 4.838950 20 H 4.924658 4.838686 4.934391 4.970631 5.326127 21 H 3.323128 3.668308 3.718912 3.350401 3.642850 22 O 4.086877 3.970945 3.226352 3.730817 4.838775 23 O 3.639743 3.096462 4.030000 4.082068 4.119814 6 7 8 9 10 6 H 0.000000 7 H 4.826620 0.000000 8 H 4.307718 2.455084 0.000000 9 C 2.212726 3.520332 3.878710 0.000000 10 H 2.553294 4.220832 4.907799 1.101223 0.000000 11 H 2.521801 4.185879 4.164305 1.102226 1.762699 12 C 3.519185 2.216914 3.319525 1.550424 2.199991 13 H 4.217760 2.552916 4.242058 2.198618 2.337893 14 H 4.185527 2.536176 3.379125 2.189156 2.913376 15 C 3.883489 2.904747 4.061744 3.490870 3.659622 16 C 2.753757 3.947888 4.477722 3.093160 3.111692 17 C 4.274264 4.387309 4.413375 4.943266 5.271812 18 H 4.695603 3.335410 4.957050 4.021640 3.956991 19 H 3.150779 4.767006 5.511676 3.458463 3.108431 20 H 5.204658 5.338155 5.400881 5.986949 6.233478 21 H 4.154655 4.216868 3.683610 4.918806 5.453763 22 O 4.707844 3.473637 4.244642 4.709614 4.997668 23 O 3.306306 4.789953 4.846791 4.283070 4.413649 11 12 13 14 15 11 H 0.000000 12 C 2.187691 0.000000 13 H 2.915893 1.100806 0.000000 14 H 2.304810 1.103031 1.762521 0.000000 15 C 4.558556 3.174781 3.188302 4.203605 0.000000 16 C 4.103224 3.487793 3.680941 4.551839 1.519631 17 C 5.856793 4.978976 5.315121 5.906402 2.319937 18 H 5.114953 3.563047 3.218881 4.582493 1.101680 19 H 4.452348 4.012615 3.981860 5.097576 2.220245 20 H 6.914809 6.028788 6.286668 6.973212 3.158840 21 H 5.700906 4.939191 5.475036 5.733151 2.866624 22 O 5.717595 4.355917 4.480291 5.288313 1.424858 23 O 5.185564 4.715857 5.028492 5.720302 2.350481 16 17 18 19 20 16 C 0.000000 17 C 2.322732 0.000000 18 H 2.230783 3.134080 0.000000 19 H 1.101794 3.132788 2.460563 0.000000 20 H 3.165453 1.097181 3.746668 3.749477 0.000000 21 H 2.867979 1.098497 3.842112 3.842528 1.854102 22 O 2.351390 1.436853 2.018409 3.115776 2.055469 23 O 1.433356 1.433005 3.122229 2.024343 2.054328 21 22 23 21 H 0.000000 22 O 2.081371 0.000000 23 O 2.082486 2.293079 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 -1.200196 0.669006 1.463769 2 6 0 -1.012878 1.300302 0.129743 3 6 0 -1.111810 -1.321202 0.135192 4 6 0 -1.247061 -0.683809 1.464704 5 1 0 -1.274780 1.296784 2.339746 6 1 0 -0.973208 2.401460 0.179090 7 1 0 -1.119893 -2.422924 0.171067 8 1 0 -1.357124 -1.303402 2.343124 9 6 0 -2.126043 0.800698 -0.823250 10 1 0 -1.962422 1.191197 -1.839827 11 1 0 -3.093111 1.209439 -0.487674 12 6 0 -2.178108 -0.748851 -0.825110 13 1 0 -2.033491 -1.145614 -1.841692 14 1 0 -3.173573 -1.093941 -0.498553 15 6 0 0.995139 -0.759561 -0.923199 16 6 0 0.966293 0.759220 -0.881364 17 6 0 2.516613 -0.018403 0.663594 18 1 0 1.184033 -1.207219 -1.911946 19 1 0 1.145392 1.252267 -1.850269 20 1 0 3.613675 -0.007391 0.675481 21 1 0 2.038097 -0.052998 1.651785 22 8 0 2.100444 -1.152456 -0.114401 23 8 0 2.073895 1.139699 -0.054949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8851652 0.8593845 0.8254531 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 624.9257858576 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= 225 RedAO= T EigKep= 1.57D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001894 -0.000909 0.003576 Ang= -0.48 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=329173426. 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) = -500.443334319 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0110 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 0.008163170 0.015107063 -0.031109298 2 6 0.000468661 0.011406835 0.002546834 3 6 -0.003191032 -0.010324022 0.006199432 4 6 0.007288085 -0.015257852 -0.031200048 5 1 0.005048811 0.000222046 0.004679881 6 1 0.003801499 -0.007981650 -0.004022935 7 1 0.004454953 0.007835050 -0.004483323 8 1 0.005065508 -0.000285393 0.004665203 9 6 0.011497393 0.002641938 -0.010318649 10 1 0.000418855 -0.001244636 0.002768644 11 1 0.004739481 0.000316334 -0.000830697 12 6 0.011792135 -0.002937437 -0.010461238 13 1 0.000555288 0.001000736 0.002851581 14 1 0.004600192 -0.000237546 -0.000855391 15 6 0.009904769 0.024253223 0.025152083 16 6 0.007642280 -0.022795400 0.027986790 17 6 -0.018710870 0.000053627 -0.014920693 18 1 -0.018161922 -0.003847144 0.010839381 19 1 -0.017794419 0.002957074 0.010992458 20 1 -0.001346185 -0.000185464 0.006968978 21 1 0.005438888 0.000047626 -0.000444210 22 8 -0.015933184 0.007988660 0.001877968 23 8 -0.015742354 -0.008733669 0.001117250 ------------------------------------------------------------------- Cartesian Forces: Max 0.031200048 RMS 0.011137838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047731615 RMS 0.008282867 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 --- -0.03924 -0.01180 0.00059 0.00206 0.00330 Eigenvalues --- 0.01176 0.01243 0.01439 0.01510 0.01912 Eigenvalues --- 0.02079 0.02514 0.02777 0.02979 0.03120 Eigenvalues --- 0.03291 0.03667 0.03779 0.03877 0.04105 Eigenvalues --- 0.04286 0.04705 0.05351 0.05454 0.06223 Eigenvalues --- 0.06694 0.06954 0.07717 0.07762 0.08465 Eigenvalues --- 0.09433 0.09580 0.09747 0.10602 0.10776 Eigenvalues --- 0.10924 0.11890 0.12663 0.14422 0.17054 Eigenvalues --- 0.20304 0.20984 0.21117 0.22412 0.22599 Eigenvalues --- 0.24936 0.25919 0.26447 0.27233 0.31041 Eigenvalues --- 0.31341 0.31427 0.31432 0.31479 0.31621 Eigenvalues --- 0.32068 0.32369 0.32585 0.32856 0.34637 Eigenvalues --- 0.37585 0.37669 0.52611 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D32 D5 1 -0.67915 -0.65794 0.10851 -0.08731 0.08466 R1 R7 D31 D35 D2 1 0.07554 0.07503 -0.06027 0.05833 0.05664 RFO step: Lambda0=2.884158263D-02 Lambda=-6.12574529D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.03437631 RMS(Int)= 0.00229746 Iteration 2 RMS(Cart)= 0.00353965 RMS(Int)= 0.00048661 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00048661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81134 -0.02252 0.00000 -0.04612 -0.04623 2.76511 R2 2.55798 0.01541 0.00000 0.02351 0.02399 2.58198 R3 2.04143 0.00448 0.00000 0.00323 0.00323 2.04466 R4 2.08432 -0.00798 0.00000 -0.00648 -0.00648 2.07784 R5 2.92568 -0.00888 0.00000 -0.01021 -0.01053 2.91516 R6 4.32257 -0.04773 0.00000 -0.04979 -0.04985 4.27272 R7 2.79792 -0.02222 0.00000 -0.05887 -0.05834 2.73958 R8 2.08311 -0.00793 0.00000 -0.00759 -0.00759 2.07552 R9 2.91946 -0.00873 0.00000 -0.01607 -0.01567 2.90379 R10 4.58034 -0.04476 0.00000 0.22717 0.22694 4.80728 R11 2.04198 0.00449 0.00000 0.00383 0.00383 2.04581 R12 2.08101 -0.00305 0.00000 -0.00220 -0.00220 2.07881 R13 2.08290 -0.00402 0.00000 -0.00367 -0.00367 2.07923 R14 2.92988 0.00641 0.00000 0.00619 0.00631 2.93618 R15 2.08022 -0.00306 0.00000 -0.00307 -0.00307 2.07715 R16 2.08443 -0.00404 0.00000 -0.00220 -0.00220 2.08223 R17 2.87169 -0.02122 0.00000 -0.06896 -0.06933 2.80235 R18 2.08187 -0.00751 0.00000 -0.00773 -0.00773 2.07414 R19 2.69259 -0.02136 0.00000 -0.02988 -0.02972 2.66287 R20 2.08209 -0.00747 0.00000 -0.00718 -0.00718 2.07491 R21 2.70865 -0.02160 0.00000 -0.01460 -0.01464 2.69401 R22 2.07337 -0.00291 0.00000 -0.00139 -0.00139 2.07199 R23 2.07586 -0.00156 0.00000 -0.00078 -0.00078 2.07508 R24 2.71526 -0.01182 0.00000 -0.00313 -0.00328 2.71198 R25 2.70799 -0.01183 0.00000 -0.01062 -0.01081 2.69718 A1 2.01426 0.00128 0.00000 0.01297 0.01258 2.02684 A2 2.08199 0.00221 0.00000 0.00477 0.00490 2.08688 A3 2.18686 -0.00348 0.00000 -0.01794 -0.01780 2.16906 A4 1.96932 0.00280 0.00000 0.01064 0.01050 1.97982 A5 1.90128 0.01063 0.00000 0.02922 0.02781 1.92909 A6 1.98771 -0.01220 0.00000 -0.01680 -0.01610 1.97161 A7 1.95580 0.00124 0.00000 0.00647 0.00623 1.96204 A8 1.79755 0.00277 0.00000 -0.01750 -0.01795 1.77959 A9 1.84802 -0.00666 0.00000 -0.01649 -0.01583 1.83220 A10 1.98271 0.00284 0.00000 0.02445 0.02341 2.00612 A11 1.91306 0.01048 0.00000 0.04144 0.03896 1.95203 A12 1.95170 -0.01256 0.00000 -0.05440 -0.05381 1.89789 A13 1.96648 0.00115 0.00000 0.01682 0.01564 1.98211 A14 1.82572 0.00319 0.00000 0.01126 0.01165 1.83737 A15 1.81594 -0.00700 0.00000 -0.05049 -0.04981 1.76613 A16 2.01137 0.00153 0.00000 0.01099 0.01120 2.02257 A17 2.18602 -0.00361 0.00000 -0.01902 -0.01919 2.16682 A18 2.08568 0.00209 0.00000 0.00774 0.00754 2.09322 A19 1.92514 0.00020 0.00000 -0.00040 -0.00016 1.92498 A20 1.90050 -0.00208 0.00000 -0.00626 -0.00619 1.89431 A21 1.92559 0.00050 0.00000 0.00802 0.00746 1.93305 A22 1.85450 0.00032 0.00000 0.00083 0.00074 1.85524 A23 1.93723 0.00061 0.00000 0.00258 0.00288 1.94011 A24 1.91934 0.00038 0.00000 -0.00534 -0.00532 1.91402 A25 1.92446 0.00062 0.00000 0.00738 0.00757 1.93203 A26 1.92818 0.00007 0.00000 0.00217 0.00195 1.93014 A27 1.89965 -0.00203 0.00000 -0.00729 -0.00722 1.89244 A28 1.93577 0.00064 0.00000 0.00143 0.00154 1.93730 A29 1.92051 0.00029 0.00000 -0.00450 -0.00474 1.91578 A30 1.85376 0.00034 0.00000 0.00024 0.00028 1.85404 A31 1.77528 0.00476 0.00000 -0.02946 -0.03011 1.74517 A32 2.03397 -0.01065 0.00000 -0.02786 -0.02708 2.00689 A33 1.94181 -0.00546 0.00000 -0.01302 -0.01270 1.92911 A34 2.01981 0.00241 0.00000 0.02841 0.02757 2.04738 A35 1.84906 0.00308 0.00000 0.01731 0.01705 1.86612 A36 1.83837 0.00634 0.00000 0.02657 0.02547 1.86384 A37 1.83901 0.00593 0.00000 0.04446 0.04450 1.88351 A38 2.00811 -0.01125 0.00000 -0.05870 -0.05896 1.94916 A39 1.92939 -0.00582 0.00000 -0.02770 -0.02825 1.90114 A40 2.00419 0.00244 0.00000 0.01170 0.01228 2.01646 A41 1.84056 0.00300 0.00000 0.00818 0.00865 1.84921 A42 1.83654 0.00624 0.00000 0.02403 0.02264 1.85917 A43 2.01101 -0.00582 0.00000 -0.01371 -0.01372 1.99729 A44 1.87905 0.00133 0.00000 0.00645 0.00663 1.88568 A45 1.88203 0.00138 0.00000 0.00930 0.00942 1.89145 A46 1.91353 0.00122 0.00000 -0.00278 -0.00294 1.91059 A47 1.91978 0.00128 0.00000 0.00395 0.00385 1.92364 A48 1.85133 0.00115 0.00000 -0.00224 -0.00231 1.84902 A49 1.89062 -0.00392 0.00000 -0.00992 -0.00973 1.88089 A50 1.88947 -0.00383 0.00000 -0.01049 -0.01074 1.87873 D1 -3.13404 0.00129 0.00000 -0.00491 -0.00513 -3.13918 D2 0.96543 -0.01035 0.00000 -0.04303 -0.04338 0.92204 D3 -1.09283 -0.00163 0.00000 -0.03176 -0.03210 -1.12494 D4 -0.00550 0.00193 0.00000 -0.02102 -0.02100 -0.02650 D5 -2.18922 -0.00971 0.00000 -0.05914 -0.05925 -2.24847 D6 2.03571 -0.00099 0.00000 -0.04787 -0.04797 1.98773 D7 -0.00568 -0.00005 0.00000 -0.00747 -0.00718 -0.01286 D8 3.11874 0.00062 0.00000 -0.02722 -0.02668 3.09206 D9 -3.13332 -0.00078 0.00000 0.00953 0.00931 -3.12401 D10 -0.00890 -0.00011 0.00000 -0.01022 -0.01019 -0.01909 D11 -3.06279 0.00860 0.00000 0.03270 0.03275 -3.03003 D12 1.19173 0.00931 0.00000 0.03557 0.03553 1.22726 D13 -0.91625 0.00986 0.00000 0.04116 0.04143 -0.87482 D14 1.02881 -0.00380 0.00000 -0.00739 -0.00740 1.02141 D15 -0.99986 -0.00309 0.00000 -0.00452 -0.00462 -1.00448 D16 -3.10784 -0.00255 0.00000 0.00107 0.00128 -3.10656 D17 -0.91832 -0.00398 0.00000 0.01920 0.01939 -0.89892 D18 -2.94699 -0.00327 0.00000 0.02207 0.02217 -2.92482 D19 1.22822 -0.00273 0.00000 0.02766 0.02807 1.25629 D20 0.96180 0.00189 0.00000 0.01079 0.01044 0.97224 D21 -3.09547 0.00190 0.00000 0.02029 0.01902 -3.07645 D22 -1.01851 -0.00204 0.00000 -0.00939 -0.00932 -1.02783 D23 3.10035 0.00040 0.00000 0.00274 0.00285 3.10320 D24 -0.95692 0.00042 0.00000 0.01224 0.01143 -0.94549 D25 1.12004 -0.00353 0.00000 -0.01744 -0.01691 1.10313 D26 -1.12684 0.00028 0.00000 -0.00456 -0.00414 -1.13098 D27 1.09908 0.00029 0.00000 0.00494 0.00444 1.10352 D28 -3.10715 -0.00365 0.00000 -0.02474 -0.02390 -3.13105 D29 3.10795 -0.00169 0.00000 -0.02147 -0.02192 3.08602 D30 -0.01753 -0.00227 0.00000 -0.00265 -0.00302 -0.02055 D31 -0.95821 0.01061 0.00000 0.05384 0.05462 -0.90359 D32 2.19950 0.01004 0.00000 0.07265 0.07353 2.27302 D33 1.04627 0.00114 0.00000 -0.01421 -0.01421 1.03206 D34 -2.07921 0.00057 0.00000 0.00461 0.00470 -2.07451 D35 0.90693 -0.01019 0.00000 -0.05332 -0.05417 0.85276 D36 3.05292 -0.00890 0.00000 -0.04497 -0.04563 3.00729 D37 -1.20127 -0.00964 0.00000 -0.04772 -0.04840 -1.24967 D38 3.13307 0.00288 0.00000 0.02534 0.02538 -3.12474 D39 -1.00413 0.00416 0.00000 0.03368 0.03393 -0.97020 D40 1.02487 0.00342 0.00000 0.03094 0.03115 1.05602 D41 -1.18280 0.00322 0.00000 0.01788 0.01787 -1.16493 D42 0.96319 0.00451 0.00000 0.02623 0.02641 0.98961 D43 2.99220 0.00377 0.00000 0.02348 0.02363 3.01583 D44 -0.94531 -0.00202 0.00000 0.00724 0.00650 -0.93881 D45 3.12471 -0.00209 0.00000 0.01133 0.01034 3.13505 D46 1.01711 0.00180 0.00000 0.00705 0.00634 1.02345 D47 -3.09852 -0.00034 0.00000 0.00137 0.00142 -3.09709 D48 0.97151 -0.00041 0.00000 0.00546 0.00526 0.97677 D49 -1.13609 0.00348 0.00000 0.00117 0.00126 -1.13484 D50 1.11802 0.00003 0.00000 -0.00042 0.00058 1.11860 D51 -1.09514 -0.00003 0.00000 0.00366 0.00442 -1.09072 D52 3.08045 0.00386 0.00000 -0.00062 0.00042 3.08086 D53 0.00938 0.00001 0.00000 0.01023 0.00997 0.01935 D54 -2.13216 -0.00094 0.00000 0.00140 0.00112 -2.13104 D55 2.10505 -0.00193 0.00000 0.00300 0.00277 2.10782 D56 2.14884 0.00103 0.00000 0.01704 0.01698 2.16583 D57 0.00730 0.00007 0.00000 0.00820 0.00814 0.01544 D58 -2.03868 -0.00091 0.00000 0.00981 0.00979 -2.02889 D59 -2.08730 0.00204 0.00000 0.01632 0.01634 -2.07095 D60 2.05434 0.00108 0.00000 0.00748 0.00750 2.06184 D61 0.00836 0.00010 0.00000 0.00909 0.00915 0.01751 D62 -0.00091 -0.00008 0.00000 -0.00219 -0.00231 -0.00321 D63 -2.22919 0.00818 0.00000 0.03091 0.03067 -2.19853 D64 2.04071 -0.00264 0.00000 -0.00982 -0.00976 2.03095 D65 2.22145 -0.00852 0.00000 -0.04239 -0.04291 2.17854 D66 -0.00683 -0.00025 0.00000 -0.00929 -0.00994 -0.01677 D67 -2.02011 -0.01108 0.00000 -0.05002 -0.05037 -2.07048 D68 -2.03213 0.00279 0.00000 0.01816 0.01827 -2.01386 D69 2.02277 0.01105 0.00000 0.05126 0.05124 2.07401 D70 0.00949 0.00023 0.00000 0.01053 0.01082 0.02031 D71 -1.66616 -0.00440 0.00000 0.01874 0.01925 -1.64691 D72 0.24916 0.00029 0.00000 -0.01229 -0.01263 0.23652 D73 2.39804 0.00797 0.00000 0.04337 0.04363 2.44167 D74 1.71397 0.00517 0.00000 0.03768 0.03742 1.75139 D75 -0.26536 -0.00062 0.00000 -0.00556 -0.00549 -0.27085 D76 -2.39101 -0.00798 0.00000 -0.03488 -0.03591 -2.42692 D77 -2.42765 -0.00342 0.00000 -0.00136 -0.00131 -2.42896 D78 1.65562 0.00214 0.00000 0.01322 0.01325 1.66887 D79 -0.41656 -0.00066 0.00000 0.01126 0.01153 -0.40504 D80 2.43165 0.00354 0.00000 0.00614 0.00601 2.43766 D81 -1.64545 -0.00197 0.00000 -0.00204 -0.00216 -1.64760 D82 0.42260 0.00080 0.00000 -0.00454 -0.00495 0.41765 Item Value Threshold Converged? Maximum Force 0.047732 0.000450 NO RMS Force 0.008283 0.000300 NO Maximum Displacement 0.163446 0.001800 NO RMS Displacement 0.034946 0.001200 NO Predicted change in Energy=-1.025970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240643 0.813191 -0.048564 2 6 0 -1.408859 1.428211 -1.365572 3 6 0 -1.532310 -1.211189 -1.279344 4 6 0 -1.296613 -0.551444 -0.010136 5 1 0 -1.056406 1.440064 0.813868 6 1 0 -1.353802 2.526200 -1.345719 7 1 0 -1.519897 -2.308739 -1.240176 8 1 0 -1.145118 -1.140923 0.885174 9 6 0 -2.697587 0.915953 -2.041215 10 1 0 -2.762190 1.290911 -3.073381 11 1 0 -3.563147 1.334254 -1.506005 12 6 0 -2.759600 -0.636111 -2.003394 13 1 0 -2.840008 -1.051946 -3.017699 14 1 0 -3.664938 -0.959858 -1.465188 15 6 0 0.332704 -0.576930 -2.888967 16 6 0 0.254125 0.901492 -2.804074 17 6 0 2.132480 0.185132 -1.680890 18 1 0 0.257830 -1.028690 -3.886469 19 1 0 0.142399 1.425337 -3.762558 20 1 0 3.203822 0.235998 -1.908563 21 1 0 1.898409 0.115036 -0.610336 22 8 0 1.586112 -0.951748 -2.365398 23 8 0 1.496638 1.328767 -2.250936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463235 0.000000 3 C 2.387049 2.643692 0.000000 4 C 1.366323 2.401840 1.449725 0.000000 5 H 1.081990 2.207788 3.411329 2.168591 0.000000 6 H 2.151700 1.099548 3.742238 3.355434 2.435560 7 H 3.353263 3.740702 1.098319 2.156604 4.299703 8 H 2.167845 3.425765 2.199998 1.082597 2.583495 9 C 2.470608 1.542634 2.542253 2.870760 3.334617 10 H 3.419480 2.183339 3.315370 3.863374 4.247665 11 H 2.790998 2.160904 3.264193 3.306155 3.417128 12 C 2.868635 2.548085 1.536621 2.473979 3.892087 13 H 3.853891 3.305887 2.181126 3.417310 4.906350 14 H 3.320803 3.286744 2.155414 2.809438 4.214044 15 C 3.532103 3.061758 2.543904 3.308019 4.439469 16 C 3.136075 2.261026 3.159047 3.510256 3.885493 17 C 3.799593 3.766398 3.942288 3.884924 4.238828 18 H 4.513033 3.894757 3.167808 4.203571 5.469473 19 H 4.010147 2.855162 3.990272 4.478737 4.730859 20 H 4.852424 4.795106 4.992116 4.947525 5.197206 21 H 3.264453 3.637696 3.738486 3.318524 3.537653 22 O 4.058729 3.953949 3.312308 3.744009 4.776129 23 O 3.550912 3.039025 4.070614 4.044580 3.990420 6 7 8 9 10 6 H 0.000000 7 H 4.838942 0.000000 8 H 4.297466 2.453847 0.000000 9 C 2.209608 3.525231 3.899314 0.000000 10 H 2.548395 4.226277 4.919237 1.100061 0.000000 11 H 2.515479 4.185324 4.206080 1.100283 1.760704 12 C 3.522643 2.217442 3.347419 1.553762 2.204153 13 H 4.219888 2.545940 4.255936 2.201461 2.344810 14 H 4.184283 2.543877 3.450577 2.187748 2.909845 15 C 3.854262 3.024865 4.092210 3.482821 3.619559 16 C 2.711440 3.987295 4.442959 3.048732 3.053250 17 C 4.212731 4.444489 4.368724 4.898313 5.207646 18 H 4.657254 3.435361 4.974880 3.990123 3.893864 19 H 3.048217 4.803017 5.463039 3.359764 2.988256 20 H 5.131643 5.407029 5.349220 5.941933 6.169518 21 H 4.114775 4.237476 3.616218 4.879760 5.400968 22 O 4.666794 3.571393 4.249897 4.684387 4.943531 23 O 3.221533 4.832450 4.786797 4.219706 4.337680 11 12 13 14 15 11 H 0.000000 12 C 2.185274 0.000000 13 H 2.915837 1.099182 0.000000 14 H 2.296732 1.101869 1.760478 0.000000 15 C 4.554434 3.217155 3.210657 4.260860 0.000000 16 C 4.055100 3.476759 3.665409 4.540518 1.482941 17 C 5.813023 4.971005 5.295570 5.913340 2.297690 18 H 5.084288 3.578403 3.217437 4.610363 1.097590 19 H 4.339516 3.970620 3.947974 5.046076 2.192818 20 H 6.867321 6.027601 6.278286 6.986167 3.140918 21 H 5.667214 4.919540 5.441493 5.730358 2.849983 22 O 5.699056 4.372172 4.475051 5.327662 1.409129 23 O 5.114331 4.694421 5.006219 5.700621 2.322393 16 17 18 19 20 16 C 0.000000 17 C 2.302809 0.000000 18 H 2.212961 3.138830 0.000000 19 H 1.097993 3.135582 2.459863 0.000000 20 H 3.153654 1.096448 3.767017 3.771490 0.000000 21 H 2.852134 1.098084 3.838314 3.838875 1.845028 22 O 2.324032 1.435118 2.020869 3.112378 2.058258 23 O 1.425610 1.427287 3.125255 2.031820 2.055685 21 22 23 21 H 0.000000 22 O 2.077450 0.000000 23 O 2.079935 2.285138 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 -1.148125 0.661165 1.458637 2 6 0 -0.984562 1.297507 0.151207 3 6 0 -1.189352 -1.338237 0.155297 4 6 0 -1.244918 -0.701723 1.456629 5 1 0 -1.158134 1.271486 2.352007 6 1 0 -0.908971 2.393158 0.204515 7 1 0 -1.213381 -2.436112 0.175285 8 1 0 -1.324223 -1.306665 2.350930 9 6 0 -2.088720 0.830566 -0.819628 10 1 0 -1.897849 1.220387 -1.830441 11 1 0 -3.045930 1.266273 -0.496319 12 6 0 -2.195816 -0.719482 -0.827238 13 1 0 -2.043841 -1.119856 -1.839564 14 1 0 -3.210495 -1.024381 -0.524618 15 6 0 1.018743 -0.736375 -0.955346 16 6 0 0.958428 0.742469 -0.863171 17 6 0 2.499252 -0.041009 0.658326 18 1 0 1.171236 -1.173028 -1.950728 19 1 0 1.089717 1.281493 -1.810696 20 1 0 3.594949 -0.017527 0.691403 21 1 0 2.016650 -0.118166 1.641653 22 8 0 2.102948 -1.153137 -0.157566 23 8 0 2.044639 1.127343 -0.023897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8873724 0.8655844 0.8319536 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 627.0687251485 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= 225 RedAO= T EigKep= 1.52D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007089 -0.001508 0.004358 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.453597207 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0106 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 0.005512309 0.012238627 -0.024366770 2 6 -0.000582250 0.010967472 0.002326603 3 6 -0.006925170 -0.009742232 0.008133463 4 6 0.004848470 -0.011967558 -0.024320040 5 1 0.006122109 -0.000451769 0.003158721 6 1 0.003337651 -0.005952616 -0.003707517 7 1 0.004145814 0.005622256 -0.004260685 8 1 0.006211268 0.000104292 0.003031736 9 6 0.010437592 0.000371097 -0.009657074 10 1 0.000143708 -0.001242938 0.001845902 11 1 0.003709891 0.000548384 -0.000585289 12 6 0.011297202 -0.001010894 -0.010293345 13 1 0.000279750 0.000788634 0.002005850 14 1 0.003526910 -0.000420677 -0.000663232 15 6 0.009801336 0.020499795 0.016939484 16 6 0.006257883 -0.016594359 0.022101820 17 6 -0.014321821 0.000071017 -0.011580598 18 1 -0.017202439 -0.004460663 0.009598735 19 1 -0.016423212 0.002615413 0.009707390 20 1 -0.000907695 -0.000301763 0.005692166 21 1 0.004622885 0.000078740 -0.000094505 22 8 -0.011938773 0.004333379 0.003281462 23 8 -0.011953415 -0.006093640 0.001705723 ------------------------------------------------------------------- Cartesian Forces: Max 0.024366770 RMS 0.009087296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040095869 RMS 0.006778981 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 --- -0.04314 -0.00779 0.00059 0.00206 0.00330 Eigenvalues --- 0.01179 0.01242 0.01438 0.01510 0.01920 Eigenvalues --- 0.02076 0.02508 0.02772 0.02964 0.03111 Eigenvalues --- 0.03281 0.03633 0.03772 0.03876 0.04099 Eigenvalues --- 0.04279 0.04681 0.05326 0.05422 0.06193 Eigenvalues --- 0.06693 0.06945 0.07710 0.07757 0.08367 Eigenvalues --- 0.09431 0.09578 0.09744 0.10603 0.10774 Eigenvalues --- 0.10915 0.11874 0.12684 0.14396 0.17041 Eigenvalues --- 0.20309 0.20969 0.21115 0.22399 0.22627 Eigenvalues --- 0.24922 0.25983 0.26439 0.27226 0.31041 Eigenvalues --- 0.31342 0.31427 0.31433 0.31479 0.31621 Eigenvalues --- 0.32068 0.32369 0.32585 0.32862 0.34654 Eigenvalues --- 0.37586 0.37669 0.52578 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D32 D5 1 0.67934 0.64292 -0.10525 0.09889 -0.09331 R1 R7 D31 D35 D2 1 -0.07583 -0.07249 0.07216 -0.06853 -0.06365 RFO step: Lambda0=1.792633003D-02 Lambda=-5.14508520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03868963 RMS(Int)= 0.00184559 Iteration 2 RMS(Cart)= 0.00272805 RMS(Int)= 0.00052834 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00052834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76511 -0.01716 0.00000 -0.03900 -0.03916 2.72596 R2 2.58198 0.01316 0.00000 0.02473 0.02516 2.60713 R3 2.04466 0.00330 0.00000 0.00244 0.00244 2.04711 R4 2.07784 -0.00584 0.00000 -0.00500 -0.00500 2.07285 R5 2.91516 -0.00644 0.00000 -0.00843 -0.00877 2.90639 R6 4.27272 -0.04010 0.00000 -0.09082 -0.09086 4.18186 R7 2.73958 -0.01624 0.00000 -0.04844 -0.04789 2.69169 R8 2.07552 -0.00572 0.00000 -0.00593 -0.00593 2.06959 R9 2.90379 -0.00618 0.00000 -0.01317 -0.01274 2.89105 R10 4.80728 -0.03534 0.00000 0.21909 0.21886 5.02614 R11 2.04581 0.00332 0.00000 0.00314 0.00314 2.04896 R12 2.07881 -0.00216 0.00000 -0.00140 -0.00140 2.07741 R13 2.07923 -0.00299 0.00000 -0.00320 -0.00320 2.07603 R14 2.93618 0.00511 0.00000 0.00501 0.00516 2.94134 R15 2.07715 -0.00217 0.00000 -0.00238 -0.00238 2.07477 R16 2.08223 -0.00310 0.00000 -0.00185 -0.00185 2.08038 R17 2.80235 -0.01589 0.00000 -0.05574 -0.05607 2.74628 R18 2.07414 -0.00571 0.00000 -0.00748 -0.00748 2.06666 R19 2.66287 -0.01478 0.00000 -0.02168 -0.02151 2.64136 R20 2.07491 -0.00556 0.00000 -0.00624 -0.00624 2.06867 R21 2.69401 -0.01560 0.00000 -0.00855 -0.00860 2.68541 R22 2.07199 -0.00208 0.00000 -0.00092 -0.00092 2.07106 R23 2.07508 -0.00108 0.00000 -0.00058 -0.00058 2.07449 R24 2.71198 -0.00831 0.00000 -0.00040 -0.00055 2.71143 R25 2.69718 -0.00820 0.00000 -0.00804 -0.00822 2.68896 A1 2.02684 0.00097 0.00000 0.01129 0.01083 2.03767 A2 2.08688 0.00199 0.00000 0.00421 0.00437 2.09126 A3 2.16906 -0.00296 0.00000 -0.01597 -0.01580 2.15326 A4 1.97982 0.00230 0.00000 0.00900 0.00887 1.98869 A5 1.92909 0.00879 0.00000 0.02844 0.02703 1.95612 A6 1.97161 -0.01000 0.00000 -0.01298 -0.01224 1.95937 A7 1.96204 0.00123 0.00000 0.00617 0.00594 1.96798 A8 1.77959 0.00183 0.00000 -0.02116 -0.02162 1.75797 A9 1.83220 -0.00584 0.00000 -0.01589 -0.01528 1.81692 A10 2.00612 0.00235 0.00000 0.02279 0.02172 2.02784 A11 1.95203 0.00844 0.00000 0.03958 0.03672 1.98875 A12 1.89789 -0.01073 0.00000 -0.05743 -0.05670 1.84119 A13 1.98211 0.00099 0.00000 0.01558 0.01442 1.99653 A14 1.83737 0.00274 0.00000 0.01603 0.01635 1.85372 A15 1.76613 -0.00640 0.00000 -0.05465 -0.05388 1.71225 A16 2.02257 0.00140 0.00000 0.01145 0.01166 2.03423 A17 2.16682 -0.00313 0.00000 -0.01736 -0.01752 2.14930 A18 2.09322 0.00173 0.00000 0.00531 0.00512 2.09834 A19 1.92498 0.00029 0.00000 0.00041 0.00070 1.92568 A20 1.89431 -0.00185 0.00000 -0.00687 -0.00683 1.88748 A21 1.93305 0.00062 0.00000 0.00800 0.00742 1.94047 A22 1.85524 0.00027 0.00000 0.00068 0.00059 1.85583 A23 1.94011 0.00043 0.00000 0.00192 0.00220 1.94231 A24 1.91402 0.00015 0.00000 -0.00479 -0.00474 1.90928 A25 1.93203 0.00075 0.00000 0.00860 0.00881 1.94085 A26 1.93014 0.00006 0.00000 0.00211 0.00185 1.93199 A27 1.89244 -0.00171 0.00000 -0.00779 -0.00769 1.88474 A28 1.93730 0.00059 0.00000 0.00162 0.00172 1.93902 A29 1.91578 -0.00003 0.00000 -0.00491 -0.00516 1.91062 A30 1.85404 0.00025 0.00000 -0.00039 -0.00035 1.85369 A31 1.74517 0.00354 0.00000 -0.03361 -0.03426 1.71092 A32 2.00689 -0.00969 0.00000 -0.03019 -0.02924 1.97766 A33 1.92911 -0.00455 0.00000 -0.01319 -0.01287 1.91624 A34 2.04738 0.00246 0.00000 0.03132 0.03020 2.07758 A35 1.86612 0.00261 0.00000 0.01618 0.01579 1.88191 A36 1.86384 0.00555 0.00000 0.02765 0.02638 1.89022 A37 1.88351 0.00518 0.00000 0.04793 0.04794 1.93145 A38 1.94916 -0.01049 0.00000 -0.06397 -0.06420 1.88496 A39 1.90114 -0.00504 0.00000 -0.02757 -0.02807 1.87306 A40 2.01646 0.00265 0.00000 0.01373 0.01434 2.03081 A41 1.84921 0.00250 0.00000 0.00624 0.00671 1.85591 A42 1.85917 0.00529 0.00000 0.02344 0.02194 1.88111 A43 1.99729 -0.00490 0.00000 -0.01317 -0.01317 1.98412 A44 1.88568 0.00121 0.00000 0.00597 0.00613 1.89181 A45 1.89145 0.00131 0.00000 0.00833 0.00843 1.89987 A46 1.91059 0.00083 0.00000 -0.00380 -0.00396 1.90662 A47 1.92364 0.00089 0.00000 0.00353 0.00345 1.92709 A48 1.84902 0.00112 0.00000 0.00021 0.00014 1.84916 A49 1.88089 -0.00335 0.00000 -0.00974 -0.00950 1.87138 A50 1.87873 -0.00307 0.00000 -0.00939 -0.00964 1.86909 D1 -3.13918 0.00120 0.00000 -0.00508 -0.00532 3.13869 D2 0.92204 -0.00959 0.00000 -0.04426 -0.04454 0.87750 D3 -1.12494 -0.00171 0.00000 -0.03497 -0.03528 -1.16022 D4 -0.02650 0.00117 0.00000 -0.02264 -0.02264 -0.04914 D5 -2.24847 -0.00963 0.00000 -0.06181 -0.06186 -2.31033 D6 1.98773 -0.00175 0.00000 -0.05253 -0.05261 1.93513 D7 -0.01286 -0.00017 0.00000 -0.01040 -0.01006 -0.02291 D8 3.09206 -0.00009 0.00000 -0.02894 -0.02844 3.06362 D9 -3.12401 -0.00023 0.00000 0.00768 0.00754 -3.11647 D10 -0.01909 -0.00015 0.00000 -0.01087 -0.01084 -0.02993 D11 -3.03003 0.00778 0.00000 0.03396 0.03396 -2.99607 D12 1.22726 0.00836 0.00000 0.03687 0.03679 1.26404 D13 -0.87482 0.00897 0.00000 0.04225 0.04247 -0.83235 D14 1.02141 -0.00343 0.00000 -0.00618 -0.00619 1.01522 D15 -1.00448 -0.00285 0.00000 -0.00327 -0.00337 -1.00785 D16 -3.10656 -0.00225 0.00000 0.00211 0.00232 -3.10424 D17 -0.89892 -0.00296 0.00000 0.02434 0.02453 -0.87439 D18 -2.92482 -0.00238 0.00000 0.02725 0.02735 -2.89746 D19 1.25629 -0.00178 0.00000 0.03263 0.03304 1.28933 D20 0.97224 0.00166 0.00000 0.01383 0.01352 0.98576 D21 -3.07645 0.00145 0.00000 0.02178 0.02040 -3.05605 D22 -1.02783 -0.00142 0.00000 -0.00454 -0.00445 -1.03228 D23 3.10320 0.00042 0.00000 0.00456 0.00473 3.10793 D24 -0.94549 0.00021 0.00000 0.01252 0.01161 -0.93388 D25 1.10313 -0.00265 0.00000 -0.01380 -0.01324 1.08988 D26 -1.13098 0.00032 0.00000 -0.00333 -0.00278 -1.13376 D27 1.10352 0.00011 0.00000 0.00462 0.00410 1.10762 D28 -3.13105 -0.00275 0.00000 -0.02170 -0.02076 3.13138 D29 3.08602 -0.00168 0.00000 -0.02115 -0.02160 3.06443 D30 -0.02055 -0.00165 0.00000 -0.00292 -0.00327 -0.02382 D31 -0.90359 0.01020 0.00000 0.06155 0.06229 -0.84130 D32 2.27302 0.01023 0.00000 0.07977 0.08062 2.35364 D33 1.03206 0.00092 0.00000 -0.01539 -0.01546 1.01660 D34 -2.07451 0.00095 0.00000 0.00284 0.00287 -2.07164 D35 0.85276 -0.00969 0.00000 -0.05913 -0.05998 0.79278 D36 3.00729 -0.00837 0.00000 -0.04956 -0.05021 2.95708 D37 -1.24967 -0.00903 0.00000 -0.05339 -0.05407 -1.30374 D38 -3.12474 0.00264 0.00000 0.02578 0.02577 -3.09897 D39 -0.97020 0.00396 0.00000 0.03534 0.03554 -0.93467 D40 1.05602 0.00330 0.00000 0.03152 0.03168 1.08769 D41 -1.16493 0.00267 0.00000 0.02029 0.02029 -1.14464 D42 0.98961 0.00399 0.00000 0.02985 0.03006 1.01966 D43 3.01583 0.00332 0.00000 0.02603 0.02620 3.04203 D44 -0.93881 -0.00181 0.00000 0.00731 0.00640 -0.93241 D45 3.13505 -0.00190 0.00000 0.00946 0.00825 -3.13988 D46 1.02345 0.00124 0.00000 0.00485 0.00399 1.02744 D47 -3.09709 -0.00028 0.00000 0.00250 0.00254 -3.09456 D48 0.97677 -0.00037 0.00000 0.00465 0.00439 0.98116 D49 -1.13484 0.00276 0.00000 0.00004 0.00013 -1.13470 D50 1.11860 0.00028 0.00000 0.00219 0.00332 1.12192 D51 -1.09072 0.00019 0.00000 0.00434 0.00517 -1.08555 D52 3.08086 0.00333 0.00000 -0.00027 0.00091 3.08178 D53 0.01935 0.00001 0.00000 0.01068 0.01037 0.02972 D54 -2.13104 -0.00102 0.00000 0.00076 0.00046 -2.13058 D55 2.10782 -0.00166 0.00000 0.00329 0.00303 2.11085 D56 2.16583 0.00112 0.00000 0.01822 0.01814 2.18396 D57 0.01544 0.00009 0.00000 0.00830 0.00823 0.02366 D58 -2.02889 -0.00055 0.00000 0.01083 0.01080 -2.01809 D59 -2.07095 0.00181 0.00000 0.01724 0.01724 -2.05371 D60 2.06184 0.00078 0.00000 0.00732 0.00733 2.06917 D61 0.01751 0.00014 0.00000 0.00985 0.00990 0.02742 D62 -0.00321 -0.00013 0.00000 -0.00349 -0.00361 -0.00682 D63 -2.19853 0.00763 0.00000 0.03225 0.03202 -2.16650 D64 2.03095 -0.00221 0.00000 -0.00916 -0.00906 2.02189 D65 2.17854 -0.00830 0.00000 -0.04894 -0.04959 2.12896 D66 -0.01677 -0.00054 0.00000 -0.01319 -0.01396 -0.03073 D67 -2.07048 -0.01038 0.00000 -0.05461 -0.05504 -2.12552 D68 -2.01386 0.00250 0.00000 0.01962 0.01974 -1.99412 D69 2.07401 0.01027 0.00000 0.05537 0.05537 2.12938 D70 0.02031 0.00043 0.00000 0.01396 0.01429 0.03459 D71 -1.64691 -0.00357 0.00000 0.02032 0.02082 -1.62609 D72 0.23652 -0.00021 0.00000 -0.01636 -0.01672 0.21980 D73 2.44167 0.00764 0.00000 0.04762 0.04782 2.48949 D74 1.75139 0.00450 0.00000 0.03877 0.03852 1.78991 D75 -0.27085 -0.00038 0.00000 -0.00686 -0.00681 -0.27766 D76 -2.42692 -0.00771 0.00000 -0.03903 -0.04005 -2.46697 D77 -2.42896 -0.00264 0.00000 0.00109 0.00111 -2.42785 D78 1.66887 0.00211 0.00000 0.01597 0.01598 1.68484 D79 -0.40504 0.00001 0.00000 0.01366 0.01389 -0.39115 D80 2.43766 0.00288 0.00000 0.00623 0.00610 2.44376 D81 -1.64760 -0.00179 0.00000 -0.00221 -0.00233 -1.64994 D82 0.41765 0.00029 0.00000 -0.00476 -0.00515 0.41250 Item Value Threshold Converged? Maximum Force 0.040096 0.000450 NO RMS Force 0.006779 0.000300 NO Maximum Displacement 0.177060 0.001800 NO RMS Displacement 0.039078 0.001200 NO Predicted change in Energy=-1.128365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204089 0.807647 -0.074861 2 6 0 -1.391664 1.412381 -1.370993 3 6 0 -1.588005 -1.242565 -1.231759 4 6 0 -1.292189 -0.567771 -0.012737 5 1 0 -0.962710 1.428499 0.779411 6 1 0 -1.315009 2.506595 -1.366995 7 1 0 -1.582563 -2.337009 -1.191966 8 1 0 -1.099683 -1.133915 0.891721 9 6 0 -2.668128 0.907944 -2.064976 10 1 0 -2.706895 1.268917 -3.102616 11 1 0 -3.533617 1.349068 -1.551907 12 6 0 -2.766238 -0.644200 -2.002640 13 1 0 -2.830913 -1.076868 -3.009639 14 1 0 -3.693490 -0.932736 -1.484072 15 6 0 0.351513 -0.551120 -2.915291 16 6 0 0.231244 0.891034 -2.782197 17 6 0 2.107754 0.201372 -1.670544 18 1 0 0.246716 -1.003383 -3.905497 19 1 0 0.068190 1.452584 -3.707630 20 1 0 3.181323 0.280414 -1.876279 21 1 0 1.870056 0.090813 -0.604530 22 8 0 1.590848 -0.927432 -2.389810 23 8 0 1.450952 1.342702 -2.209735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442514 0.000000 3 C 2.385199 2.665834 0.000000 4 C 1.379636 2.403280 1.424383 0.000000 5 H 1.083283 2.192830 3.401526 2.172821 0.000000 6 H 2.137366 1.096903 3.761517 3.359503 2.427646 7 H 3.358575 3.758513 1.095181 2.145950 4.295299 8 H 2.171370 3.418882 2.181611 1.084261 2.568529 9 C 2.472656 1.537995 2.546685 2.877955 3.357077 10 H 3.411524 2.179204 3.325592 3.862922 4.258848 11 H 2.810961 2.150512 3.256449 3.326757 3.471444 12 C 2.874805 2.553029 1.529879 2.477574 3.910065 13 H 3.848491 3.309526 2.175577 3.407092 4.911614 14 H 3.348422 3.287973 2.143064 2.839766 4.260980 15 C 3.512007 3.046122 2.659720 3.335694 4.392824 16 C 3.065420 2.212945 3.204024 3.481216 3.794660 17 C 3.725866 3.715131 3.992007 3.859989 4.115321 18 H 4.478664 3.865735 3.251505 4.208510 5.415267 19 H 3.902774 2.755478 4.017057 4.425460 4.604006 20 H 4.770212 4.738024 5.047907 4.919809 5.054087 21 H 3.200745 3.601782 3.758923 3.283862 3.424801 22 O 4.022581 3.925314 3.397867 3.753895 4.702662 23 O 3.448654 2.964593 4.107956 4.000191 3.842931 6 7 8 9 10 6 H 0.000000 7 H 4.854144 0.000000 8 H 4.289694 2.454049 0.000000 9 C 2.207667 3.531334 3.920621 0.000000 10 H 2.545893 4.232897 4.930666 1.099319 0.000000 11 H 2.509239 4.186088 4.249772 1.098590 1.759145 12 C 3.526701 2.218982 3.375582 1.556491 2.207598 13 H 4.223441 2.539738 4.268609 2.204171 2.350901 14 H 4.183286 2.552121 3.523166 2.185617 2.905226 15 C 3.811055 3.146410 4.115696 3.459789 3.563914 16 C 2.646456 4.029763 4.401074 2.986813 2.979618 17 C 4.137814 4.504537 4.316925 4.843952 5.135302 18 H 4.604663 3.533846 4.984287 3.941701 3.812057 19 H 2.915948 4.838860 5.404436 3.237651 2.846203 20 H 5.043040 5.478485 5.290478 5.886041 6.095256 21 H 4.069644 4.261453 3.543737 4.836913 5.345732 22 O 4.613318 3.673183 4.248533 4.648979 4.878795 23 O 3.116954 4.876304 4.717880 4.144490 4.253278 11 12 13 14 15 11 H 0.000000 12 C 2.182922 0.000000 13 H 2.916152 1.097922 0.000000 14 H 2.288404 1.100892 1.758457 0.000000 15 C 4.534729 3.249918 3.226941 4.307676 0.000000 16 C 3.987177 3.456812 3.647078 4.518274 1.453268 17 C 5.758155 4.957931 5.274231 5.914001 2.280355 18 H 5.036301 3.581588 3.206207 4.625313 1.093632 19 H 4.198913 3.916309 3.910258 4.978373 2.173224 20 H 6.807177 6.020329 6.266874 6.992040 3.127110 21 H 5.628536 4.897978 5.408063 5.724884 2.838604 22 O 5.669627 4.383414 4.467493 5.361401 1.397746 23 O 5.027794 4.666408 4.982825 5.671816 2.300682 16 17 18 19 20 16 C 0.000000 17 C 2.287508 0.000000 18 H 2.202466 3.148000 0.000000 19 H 1.094692 3.142462 2.470383 0.000000 20 H 3.145872 1.095959 3.791804 3.797292 0.000000 21 H 2.840474 1.097775 3.837822 3.838017 1.836495 22 O 2.304194 1.434828 2.027256 3.117629 2.062090 23 O 1.421058 1.422937 3.135268 2.041518 2.057628 21 22 23 21 H 0.000000 22 O 2.074127 0.000000 23 O 2.078354 2.281558 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 -1.085610 0.634780 1.463078 2 6 0 -0.943424 1.290931 0.186327 3 6 0 -1.270559 -1.354627 0.160302 4 6 0 -1.239529 -0.736097 1.443004 5 1 0 -1.024950 1.214304 2.376300 6 1 0 -0.826989 2.379425 0.255741 7 1 0 -1.317375 -2.448779 0.152360 8 1 0 -1.284511 -1.340844 2.341825 9 6 0 -2.042731 0.872175 -0.804429 10 1 0 -1.825455 1.269151 -1.806279 11 1 0 -2.985699 1.337096 -0.485746 12 6 0 -2.213350 -0.674647 -0.834335 13 1 0 -2.059454 -1.069720 -1.847086 14 1 0 -3.246204 -0.935332 -0.556454 15 6 0 1.032270 -0.701532 -0.999247 16 6 0 0.940981 0.739476 -0.834478 17 6 0 2.479772 -0.076738 0.648294 18 1 0 1.142507 -1.114793 -2.005773 19 1 0 1.019277 1.338918 -1.747106 20 1 0 3.574025 -0.042721 0.699066 21 1 0 1.997023 -0.211348 1.624994 22 8 0 2.100097 -1.154571 -0.219378 23 8 0 2.011262 1.112361 0.022762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8883146 0.8746672 0.8413783 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.4590083222 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= 225 RedAO= T EigKep= 1.45D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.013632 -0.002399 0.005390 Ang= -1.70 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=329173426. 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) = -500.464688506 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0103 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 0.003028217 0.008639261 -0.017730466 2 6 -0.001817096 0.010512885 0.001727558 3 6 -0.009550855 -0.008633760 0.008706536 4 6 0.003409904 -0.008040596 -0.018079391 5 1 0.006647627 -0.001018718 0.001814365 6 1 0.002839258 -0.004346357 -0.003399725 7 1 0.003626112 0.003880368 -0.003843873 8 1 0.006798749 0.000248986 0.001520067 9 6 0.009177290 -0.001431570 -0.008452817 10 1 0.000013883 -0.001223720 0.001151490 11 1 0.002723241 0.000725673 -0.000489605 12 6 0.010709513 0.000258162 -0.009736467 13 1 0.000094365 0.000643663 0.001332452 14 1 0.002541212 -0.000608439 -0.000586350 15 6 0.009734220 0.016691662 0.010341891 16 6 0.005674000 -0.010603390 0.016888477 17 6 -0.010773914 0.000028352 -0.008639484 18 1 -0.015823522 -0.004951994 0.008502253 19 1 -0.014602744 0.002054054 0.008435143 20 1 -0.000608405 -0.000340146 0.004402248 21 1 0.003866951 0.000112946 0.000131177 22 8 -0.008893001 0.001766370 0.004012407 23 8 -0.008815005 -0.004363692 0.001992112 ------------------------------------------------------------------- Cartesian Forces: Max 0.018079391 RMS 0.007319338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032310301 RMS 0.005410972 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04408 -0.00413 0.00059 0.00206 0.00332 Eigenvalues --- 0.01205 0.01242 0.01437 0.01507 0.01928 Eigenvalues --- 0.02071 0.02499 0.02764 0.02946 0.03097 Eigenvalues --- 0.03269 0.03592 0.03759 0.03874 0.04092 Eigenvalues --- 0.04273 0.04648 0.05276 0.05415 0.06171 Eigenvalues --- 0.06691 0.06938 0.07703 0.07748 0.08304 Eigenvalues --- 0.09428 0.09577 0.09741 0.10605 0.10769 Eigenvalues --- 0.10900 0.11845 0.12742 0.14349 0.17015 Eigenvalues --- 0.20315 0.20943 0.21112 0.22376 0.22641 Eigenvalues --- 0.24899 0.26107 0.26428 0.27208 0.31042 Eigenvalues --- 0.31342 0.31427 0.31433 0.31477 0.31621 Eigenvalues --- 0.32068 0.32369 0.32585 0.32860 0.34663 Eigenvalues --- 0.37586 0.37669 0.52543 Eigenvectors required to have negative eigenvalues: R10 R6 D32 R17 D5 1 -0.67024 -0.64719 -0.10278 0.10077 0.09620 D31 D35 R1 R7 D2 1 -0.07860 0.07386 0.07338 0.06832 0.06712 RFO step: Lambda0=1.104937235D-02 Lambda=-4.10810050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.04033567 RMS(Int)= 0.00171987 Iteration 2 RMS(Cart)= 0.00250519 RMS(Int)= 0.00051950 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00051950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72596 -0.01208 0.00000 -0.02796 -0.02817 2.69779 R2 2.60713 0.01004 0.00000 0.02251 0.02283 2.62996 R3 2.04711 0.00233 0.00000 0.00165 0.00165 2.04876 R4 2.07285 -0.00415 0.00000 -0.00368 -0.00368 2.06917 R5 2.90639 -0.00447 0.00000 -0.00681 -0.00711 2.89928 R6 4.18186 -0.03231 0.00000 -0.11785 -0.11786 4.06400 R7 2.69169 -0.01089 0.00000 -0.03537 -0.03486 2.65683 R8 2.06959 -0.00400 0.00000 -0.00455 -0.00455 2.06504 R9 2.89105 -0.00415 0.00000 -0.01048 -0.01004 2.88102 R10 5.02614 -0.02727 0.00000 0.21711 0.21687 5.24301 R11 2.04896 0.00235 0.00000 0.00246 0.00246 2.05142 R12 2.07741 -0.00149 0.00000 -0.00072 -0.00072 2.07669 R13 2.07603 -0.00208 0.00000 -0.00242 -0.00242 2.07362 R14 2.94134 0.00381 0.00000 0.00349 0.00368 2.94502 R15 2.07477 -0.00148 0.00000 -0.00176 -0.00176 2.07301 R16 2.08038 -0.00226 0.00000 -0.00118 -0.00118 2.07920 R17 2.74628 -0.01097 0.00000 -0.03817 -0.03845 2.70783 R18 2.06666 -0.00413 0.00000 -0.00664 -0.00664 2.06003 R19 2.64136 -0.00992 0.00000 -0.01693 -0.01677 2.62459 R20 2.06867 -0.00390 0.00000 -0.00479 -0.00479 2.06388 R21 2.68541 -0.01096 0.00000 -0.00413 -0.00417 2.68124 R22 2.07106 -0.00145 0.00000 -0.00061 -0.00061 2.07045 R23 2.07449 -0.00072 0.00000 -0.00042 -0.00042 2.07407 R24 2.71143 -0.00566 0.00000 0.00142 0.00128 2.71271 R25 2.68896 -0.00544 0.00000 -0.00633 -0.00650 2.68246 A1 2.03767 0.00066 0.00000 0.00884 0.00838 2.04605 A2 2.09126 0.00174 0.00000 0.00332 0.00350 2.09476 A3 2.15326 -0.00243 0.00000 -0.01285 -0.01268 2.14059 A4 1.98869 0.00187 0.00000 0.00683 0.00676 1.99544 A5 1.95612 0.00696 0.00000 0.02507 0.02380 1.97992 A6 1.95937 -0.00795 0.00000 -0.00721 -0.00652 1.95284 A7 1.96798 0.00114 0.00000 0.00532 0.00517 1.97315 A8 1.75797 0.00102 0.00000 -0.02501 -0.02544 1.73254 A9 1.81692 -0.00489 0.00000 -0.01278 -0.01231 1.80461 A10 2.02784 0.00188 0.00000 0.02067 0.01963 2.04747 A11 1.98875 0.00642 0.00000 0.03476 0.03178 2.02053 A12 1.84119 -0.00883 0.00000 -0.05750 -0.05670 1.78449 A13 1.99653 0.00076 0.00000 0.01396 0.01293 2.00946 A14 1.85372 0.00219 0.00000 0.01891 0.01913 1.87285 A15 1.71225 -0.00551 0.00000 -0.05599 -0.05523 1.65702 A16 2.03423 0.00132 0.00000 0.01175 0.01200 2.04622 A17 2.14930 -0.00265 0.00000 -0.01495 -0.01509 2.13421 A18 2.09834 0.00131 0.00000 0.00256 0.00239 2.10072 A19 1.92568 0.00033 0.00000 0.00094 0.00123 1.92690 A20 1.88748 -0.00154 0.00000 -0.00684 -0.00683 1.88065 A21 1.94047 0.00065 0.00000 0.00785 0.00732 1.94779 A22 1.85583 0.00021 0.00000 0.00028 0.00020 1.85603 A23 1.94231 0.00026 0.00000 0.00071 0.00095 1.94326 A24 1.90928 0.00001 0.00000 -0.00361 -0.00356 1.90571 A25 1.94085 0.00077 0.00000 0.00941 0.00965 1.95050 A26 1.93199 0.00004 0.00000 0.00140 0.00112 1.93311 A27 1.88474 -0.00134 0.00000 -0.00699 -0.00690 1.87785 A28 1.93902 0.00055 0.00000 0.00158 0.00168 1.94070 A29 1.91062 -0.00024 0.00000 -0.00500 -0.00527 1.90535 A30 1.85369 0.00014 0.00000 -0.00131 -0.00128 1.85241 A31 1.71092 0.00264 0.00000 -0.03671 -0.03730 1.67361 A32 1.97766 -0.00867 0.00000 -0.03241 -0.03134 1.94632 A33 1.91624 -0.00362 0.00000 -0.01182 -0.01153 1.90471 A34 2.07758 0.00234 0.00000 0.03260 0.03118 2.10876 A35 1.88191 0.00203 0.00000 0.01404 0.01360 1.89551 A36 1.89022 0.00466 0.00000 0.02771 0.02634 1.91657 A37 1.93145 0.00411 0.00000 0.04761 0.04753 1.97898 A38 1.88496 -0.00933 0.00000 -0.06472 -0.06485 1.82011 A39 1.87306 -0.00395 0.00000 -0.02308 -0.02343 1.84963 A40 2.03081 0.00272 0.00000 0.01403 0.01459 2.04539 A41 1.85591 0.00192 0.00000 0.00280 0.00320 1.85911 A42 1.88111 0.00428 0.00000 0.02146 0.02016 1.90127 A43 1.98412 -0.00397 0.00000 -0.01188 -0.01188 1.97224 A44 1.89181 0.00100 0.00000 0.00482 0.00495 1.89677 A45 1.89987 0.00109 0.00000 0.00663 0.00670 1.90657 A46 1.90662 0.00053 0.00000 -0.00419 -0.00432 1.90231 A47 1.92709 0.00057 0.00000 0.00370 0.00364 1.93073 A48 1.84916 0.00113 0.00000 0.00190 0.00182 1.85098 A49 1.87138 -0.00269 0.00000 -0.00840 -0.00815 1.86324 A50 1.86909 -0.00235 0.00000 -0.00744 -0.00763 1.86146 D1 3.13869 0.00115 0.00000 -0.00556 -0.00579 3.13290 D2 0.87750 -0.00847 0.00000 -0.04201 -0.04219 0.83532 D3 -1.16022 -0.00164 0.00000 -0.03768 -0.03796 -1.19818 D4 -0.04914 0.00051 0.00000 -0.02210 -0.02212 -0.07126 D5 -2.31033 -0.00911 0.00000 -0.05854 -0.05851 -2.36884 D6 1.93513 -0.00228 0.00000 -0.05422 -0.05428 1.88085 D7 -0.02291 -0.00031 0.00000 -0.01407 -0.01373 -0.03664 D8 3.06362 -0.00066 0.00000 -0.02727 -0.02689 3.03674 D9 -3.11647 0.00023 0.00000 0.00261 0.00257 -3.11390 D10 -0.02993 -0.00012 0.00000 -0.01059 -0.01059 -0.04052 D11 -2.99607 0.00685 0.00000 0.03370 0.03364 -2.96243 D12 1.26404 0.00730 0.00000 0.03677 0.03663 1.30068 D13 -0.83235 0.00788 0.00000 0.04084 0.04099 -0.79136 D14 1.01522 -0.00299 0.00000 -0.00292 -0.00293 1.01230 D15 -1.00785 -0.00254 0.00000 0.00015 0.00006 -1.00778 D16 -3.10424 -0.00196 0.00000 0.00422 0.00442 -3.09982 D17 -0.87439 -0.00206 0.00000 0.03057 0.03077 -0.84362 D18 -2.89746 -0.00161 0.00000 0.03364 0.03377 -2.86370 D19 1.28933 -0.00103 0.00000 0.03771 0.03812 1.32745 D20 0.98576 0.00141 0.00000 0.01809 0.01789 1.00365 D21 -3.05605 0.00094 0.00000 0.02227 0.02100 -3.03505 D22 -1.03228 -0.00081 0.00000 0.00278 0.00279 -1.02949 D23 3.10793 0.00046 0.00000 0.00781 0.00804 3.11596 D24 -0.93388 -0.00001 0.00000 0.01199 0.01115 -0.92273 D25 1.08988 -0.00176 0.00000 -0.00750 -0.00706 1.08283 D26 -1.13376 0.00041 0.00000 -0.00023 0.00044 -1.13332 D27 1.10762 -0.00006 0.00000 0.00395 0.00355 1.11117 D28 3.13138 -0.00180 0.00000 -0.01554 -0.01465 3.11673 D29 3.06443 -0.00151 0.00000 -0.02045 -0.02087 3.04355 D30 -0.02382 -0.00103 0.00000 -0.00706 -0.00738 -0.03120 D31 -0.84130 0.00942 0.00000 0.06664 0.06726 -0.77405 D32 2.35364 0.00989 0.00000 0.08003 0.08075 2.43439 D33 1.01660 0.00085 0.00000 -0.01572 -0.01583 1.00077 D34 -2.07164 0.00132 0.00000 -0.00233 -0.00234 -2.07398 D35 0.79278 -0.00887 0.00000 -0.06195 -0.06272 0.73006 D36 2.95708 -0.00759 0.00000 -0.05214 -0.05271 2.90437 D37 -1.30374 -0.00818 0.00000 -0.05699 -0.05759 -1.36134 D38 -3.09897 0.00230 0.00000 0.02630 0.02622 -3.07275 D39 -0.93467 0.00358 0.00000 0.03611 0.03623 -0.89844 D40 1.08769 0.00298 0.00000 0.03126 0.03134 1.11904 D41 -1.14464 0.00205 0.00000 0.02212 0.02210 -1.12254 D42 1.01966 0.00333 0.00000 0.03193 0.03211 1.05177 D43 3.04203 0.00274 0.00000 0.02708 0.02722 3.06925 D44 -0.93241 -0.00159 0.00000 0.00783 0.00682 -0.92559 D45 -3.13988 -0.00179 0.00000 0.00836 0.00701 -3.13287 D46 1.02744 0.00074 0.00000 0.00339 0.00246 1.02990 D47 -3.09456 -0.00020 0.00000 0.00452 0.00453 -3.09003 D48 0.98116 -0.00041 0.00000 0.00505 0.00472 0.98588 D49 -1.13470 0.00213 0.00000 0.00008 0.00016 -1.13454 D50 1.12192 0.00052 0.00000 0.00610 0.00721 1.12913 D51 -1.08555 0.00031 0.00000 0.00663 0.00740 -1.07814 D52 3.08178 0.00285 0.00000 0.00166 0.00285 3.08462 D53 0.02972 -0.00001 0.00000 0.01068 0.01036 0.04008 D54 -2.13058 -0.00101 0.00000 0.00090 0.00059 -2.12999 D55 2.11085 -0.00136 0.00000 0.00464 0.00439 2.11524 D56 2.18396 0.00107 0.00000 0.01807 0.01798 2.20195 D57 0.02366 0.00007 0.00000 0.00830 0.00822 0.03188 D58 -2.01809 -0.00027 0.00000 0.01204 0.01201 -2.00608 D59 -2.05371 0.00148 0.00000 0.01660 0.01659 -2.03713 D60 2.06917 0.00049 0.00000 0.00683 0.00682 2.07599 D61 0.02742 0.00014 0.00000 0.01057 0.01062 0.03803 D62 -0.00682 -0.00020 0.00000 -0.00597 -0.00606 -0.01288 D63 -2.16650 0.00690 0.00000 0.03095 0.03080 -2.13570 D64 2.02189 -0.00169 0.00000 -0.00735 -0.00722 2.01467 D65 2.12896 -0.00791 0.00000 -0.05717 -0.05791 2.07105 D66 -0.03073 -0.00081 0.00000 -0.02025 -0.02104 -0.05177 D67 -2.12552 -0.00940 0.00000 -0.05854 -0.05906 -2.18458 D68 -1.99412 0.00205 0.00000 0.01796 0.01806 -1.97606 D69 2.12938 0.00916 0.00000 0.05488 0.05493 2.18431 D70 0.03459 0.00057 0.00000 0.01659 0.01691 0.05150 D71 -1.62609 -0.00298 0.00000 0.02242 0.02288 -1.60321 D72 0.21980 -0.00058 0.00000 -0.01836 -0.01869 0.20111 D73 2.48949 0.00706 0.00000 0.05203 0.05212 2.54161 D74 1.78991 0.00359 0.00000 0.03630 0.03609 1.82600 D75 -0.27766 -0.00019 0.00000 -0.00885 -0.00881 -0.28647 D76 -2.46697 -0.00713 0.00000 -0.04004 -0.04090 -2.50787 D77 -2.42785 -0.00188 0.00000 0.00242 0.00244 -2.42541 D78 1.68484 0.00204 0.00000 0.01668 0.01668 1.70153 D79 -0.39115 0.00045 0.00000 0.01344 0.01363 -0.37752 D80 2.44376 0.00221 0.00000 0.00684 0.00673 2.45050 D81 -1.64994 -0.00166 0.00000 -0.00105 -0.00115 -1.65108 D82 0.41250 -0.00008 0.00000 -0.00300 -0.00333 0.40917 Item Value Threshold Converged? Maximum Force 0.032310 0.000450 NO RMS Force 0.005411 0.000300 NO Maximum Displacement 0.170549 0.001800 NO RMS Displacement 0.040772 0.001200 NO Predicted change in Energy=-1.005330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166856 0.800615 -0.098876 2 6 0 -1.369323 1.394388 -1.381257 3 6 0 -1.644256 -1.273128 -1.183500 4 6 0 -1.288206 -0.583042 -0.011466 5 1 0 -0.872459 1.416278 0.743555 6 1 0 -1.271115 2.484858 -1.394057 7 1 0 -1.648127 -2.365063 -1.140857 8 1 0 -1.058567 -1.128854 0.898370 9 6 0 -2.635085 0.896788 -2.091263 10 1 0 -2.648488 1.239383 -3.135348 11 1 0 -3.498894 1.364118 -1.601846 12 6 0 -2.771765 -0.653028 -2.001123 13 1 0 -2.822524 -1.105395 -2.999210 14 1 0 -3.720358 -0.903686 -1.503199 15 6 0 0.366499 -0.522929 -2.941857 16 6 0 0.204837 0.888728 -2.756504 17 6 0 2.083941 0.217438 -1.660675 18 1 0 0.229105 -0.976756 -3.923449 19 1 0 -0.010389 1.487264 -3.644335 20 1 0 3.158293 0.324285 -1.847130 21 1 0 1.845900 0.063589 -0.600352 22 8 0 1.595240 -0.900995 -2.416287 23 8 0 1.406000 1.358115 -2.164875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427607 0.000000 3 C 2.388458 2.688929 0.000000 4 C 1.391716 2.406894 1.405935 0.000000 5 H 1.084159 2.182242 3.397369 2.177196 0.000000 6 H 2.127214 1.094958 3.782331 3.365095 2.422845 7 H 3.367323 3.777433 1.092774 2.140249 4.295487 8 H 2.174644 3.414677 2.167493 1.085563 2.556619 9 C 2.476803 1.534232 2.552315 2.886093 3.378300 10 H 3.407040 2.176494 3.336302 3.863967 4.269832 11 H 2.831052 2.141179 3.251117 3.347817 3.521617 12 C 2.882248 2.557927 1.524569 2.482857 3.927168 13 H 3.845263 3.313379 2.171003 3.399058 4.916287 14 H 3.375965 3.289891 2.132814 2.871139 4.305887 15 C 3.490773 3.020705 2.774483 3.365837 4.344860 16 C 2.992039 2.150576 3.250708 3.454058 3.699904 17 C 3.653355 3.659006 4.043382 3.838234 3.994727 18 H 4.442423 3.826230 3.332362 4.214363 5.359196 19 H 3.791990 2.641373 4.042894 4.372267 4.472335 20 H 4.689371 4.675625 5.104567 4.895330 4.914373 21 H 3.141876 3.566300 3.782600 3.253850 3.320441 22 O 3.986860 3.889564 3.486055 3.768093 4.630755 23 O 3.346453 2.884058 4.146154 3.957778 3.695095 6 7 8 9 10 6 H 0.000000 7 H 4.871138 0.000000 8 H 4.284777 2.456469 0.000000 9 C 2.206463 3.537941 3.940373 0.000000 10 H 2.545675 4.239192 4.940372 1.098939 0.000000 11 H 2.502446 4.188632 4.291991 1.097311 1.757947 12 C 3.530836 2.221190 3.401252 1.558439 2.209725 13 H 4.227683 2.533663 4.278226 2.206408 2.355166 14 H 4.182456 2.561456 3.592125 2.182966 2.899235 15 C 3.758224 3.270441 4.140689 3.427625 3.497618 16 C 2.565605 4.078106 4.361758 2.916808 2.899646 17 C 4.058163 4.568135 4.270430 4.787080 5.061119 18 H 4.542164 3.632384 4.993112 3.882094 3.716574 19 H 2.765569 4.877501 5.345925 3.106401 2.698163 20 H 4.949041 5.552755 5.237489 5.826714 6.017942 21 H 4.025952 4.289373 3.479082 4.795442 5.292280 22 O 4.552466 3.780165 4.252242 4.607962 4.807026 23 O 3.005105 4.923247 4.652158 4.067998 4.170706 11 12 13 14 15 11 H 0.000000 12 C 2.181058 0.000000 13 H 2.916950 1.096991 0.000000 14 H 2.280726 1.100267 1.756371 0.000000 15 C 4.505313 3.278812 3.242288 4.349381 0.000000 16 C 3.908561 3.436243 3.633228 4.493404 1.432922 17 C 5.699683 4.944846 5.254995 5.913680 2.266976 18 H 4.976697 3.578458 3.191114 4.632625 1.090118 19 H 4.044329 3.860854 3.878940 4.905607 2.162497 20 H 6.742370 6.012025 6.256313 6.995859 3.116137 21 H 5.591170 4.878374 5.377288 5.721362 2.831127 22 O 5.634204 4.393698 4.460742 5.393452 1.388871 23 O 4.937107 4.639529 4.964415 5.642083 2.285298 16 17 18 19 20 16 C 0.000000 17 C 2.276512 0.000000 18 H 2.200540 3.160168 0.000000 19 H 1.092159 3.151759 2.491316 0.000000 20 H 3.141411 1.095634 3.818894 3.824005 0.000000 21 H 2.832479 1.097551 3.839182 3.839074 1.828878 22 O 2.291741 1.435504 2.035584 3.128886 2.066007 23 O 1.418852 1.419495 3.151076 2.052227 2.059199 21 22 23 21 H 0.000000 22 O 2.071443 0.000000 23 O 2.077749 2.280920 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 -1.021992 0.585306 1.477151 2 6 0 -0.893696 1.278491 0.235741 3 6 0 -1.356111 -1.368827 0.145062 4 6 0 -1.237732 -0.788403 1.420110 5 1 0 -0.892763 1.118711 2.412126 6 1 0 -0.733928 2.357103 0.335751 7 1 0 -1.431040 -2.457875 0.094908 8 1 0 -1.252170 -1.410444 2.309662 9 6 0 -1.990721 0.924985 -0.776897 10 1 0 -1.746969 1.338087 -1.765633 11 1 0 -2.915500 1.420114 -0.454837 12 6 0 -2.231339 -0.613102 -0.848500 13 1 0 -2.079114 -0.991340 -1.866908 14 1 0 -3.280892 -0.826679 -0.596688 15 6 0 1.040859 -0.650367 -1.053314 16 6 0 0.920997 0.753409 -0.791953 17 6 0 2.460728 -0.127532 0.634819 18 1 0 1.105026 -1.024809 -2.075094 19 1 0 0.947410 1.425347 -1.652542 20 1 0 3.553594 -0.087548 0.701596 21 1 0 1.979463 -0.335448 1.599067 22 8 0 2.094555 -1.152798 -0.300820 23 8 0 1.980561 1.091675 0.088980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8886434 0.8834335 0.8511470 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.6907871229 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= 225 RedAO= T EigKep= 1.40D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 -0.021285 -0.002504 0.006351 Ang= -2.56 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=329173426. 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) = -500.474473143 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0100 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 0.000722832 0.004886318 -0.011962216 2 6 -0.002531150 0.009777806 0.000874732 3 6 -0.010349639 -0.006652925 0.008041956 4 6 0.002777995 -0.004211029 -0.013177050 5 1 0.006626742 -0.001442091 0.000757302 6 1 0.002174516 -0.003126373 -0.002937550 7 1 0.002917853 0.002598743 -0.003198576 8 1 0.006803486 0.000205954 0.000299203 9 6 0.007582569 -0.002606703 -0.006718600 10 1 0.000021990 -0.001142869 0.000689217 11 1 0.001825921 0.000769184 -0.000532097 12 6 0.009799832 0.000800626 -0.008706453 13 1 -0.000011396 0.000556658 0.000816833 14 1 0.001697398 -0.000752013 -0.000603344 15 6 0.008766826 0.013747655 0.005696198 16 6 0.005297963 -0.006090325 0.012762421 17 6 -0.007905462 -0.000009806 -0.006207018 18 1 -0.014060030 -0.005169446 0.007512934 19 1 -0.012242052 0.001267475 0.007025960 20 1 -0.000413495 -0.000323470 0.003212958 21 1 0.003159428 0.000137912 0.000252192 22 8 -0.006456694 0.000090576 0.004191860 23 8 -0.006205431 -0.003311856 0.001909138 ------------------------------------------------------------------- Cartesian Forces: Max 0.014060030 RMS 0.005850576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024864076 RMS 0.004225147 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04355 -0.00125 0.00061 0.00206 0.00336 Eigenvalues --- 0.01227 0.01252 0.01435 0.01502 0.01940 Eigenvalues --- 0.02066 0.02487 0.02755 0.02927 0.03084 Eigenvalues --- 0.03269 0.03557 0.03740 0.03874 0.04081 Eigenvalues --- 0.04277 0.04616 0.05207 0.05404 0.06153 Eigenvalues --- 0.06689 0.06933 0.07699 0.07735 0.08240 Eigenvalues --- 0.09425 0.09568 0.09739 0.10601 0.10762 Eigenvalues --- 0.10881 0.11803 0.12751 0.14286 0.16979 Eigenvalues --- 0.20306 0.20905 0.21106 0.22344 0.22643 Eigenvalues --- 0.24865 0.26193 0.26416 0.27181 0.31042 Eigenvalues --- 0.31342 0.31427 0.31433 0.31475 0.31620 Eigenvalues --- 0.32068 0.32368 0.32584 0.32858 0.34669 Eigenvalues --- 0.37585 0.37668 0.52478 Eigenvectors required to have negative eigenvalues: R6 R10 D32 R17 D5 1 -0.66772 -0.65060 -0.10172 0.09842 0.09590 D31 D35 R1 D2 D13 1 -0.08145 0.07610 0.07080 0.06852 -0.06765 RFO step: Lambda0=6.842084622D-03 Lambda=-3.14154158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.04451493 RMS(Int)= 0.00157999 Iteration 2 RMS(Cart)= 0.00166194 RMS(Int)= 0.00067129 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00067129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69779 -0.00795 0.00000 -0.05160 -0.05083 2.64696 R2 2.62996 0.00645 0.00000 0.01999 0.02044 2.65040 R3 2.04876 0.00157 0.00000 0.00234 0.00234 2.05110 R4 2.06917 -0.00289 0.00000 -0.00575 -0.00575 2.06342 R5 2.89928 -0.00293 0.00000 -0.01533 -0.01487 2.88441 R6 4.06400 -0.02486 0.00000 0.18431 0.18424 4.24824 R7 2.65683 -0.00688 0.00000 -0.03144 -0.03180 2.62503 R8 2.06504 -0.00273 0.00000 -0.00396 -0.00396 2.06108 R9 2.88102 -0.00266 0.00000 -0.00712 -0.00748 2.87353 R10 5.24301 -0.02106 0.00000 -0.12438 -0.12461 5.11840 R11 2.05142 0.00159 0.00000 0.00172 0.00172 2.05314 R12 2.07669 -0.00101 0.00000 -0.00180 -0.00180 2.07489 R13 2.07362 -0.00135 0.00000 -0.00038 -0.00038 2.07324 R14 2.94502 0.00256 0.00000 0.00172 0.00185 2.94688 R15 2.07301 -0.00097 0.00000 -0.00080 -0.00080 2.07221 R16 2.07920 -0.00157 0.00000 -0.00249 -0.00249 2.07671 R17 2.70783 -0.00742 0.00000 -0.06255 -0.06284 2.64499 R18 2.06003 -0.00284 0.00000 -0.00579 -0.00579 2.05423 R19 2.62459 -0.00630 0.00000 -0.00224 -0.00222 2.62236 R20 2.06388 -0.00260 0.00000 -0.00556 -0.00556 2.05832 R21 2.68124 -0.00744 0.00000 -0.02550 -0.02532 2.65592 R22 2.07045 -0.00098 0.00000 -0.00013 -0.00013 2.07031 R23 2.07407 -0.00046 0.00000 -0.00037 -0.00037 2.07370 R24 2.71271 -0.00383 0.00000 -0.00812 -0.00832 2.70439 R25 2.68246 -0.00354 0.00000 0.00156 0.00130 2.68375 A1 2.04605 0.00043 0.00000 0.00748 0.00782 2.05387 A2 2.09476 0.00148 0.00000 0.01050 0.00953 2.10429 A3 2.14059 -0.00197 0.00000 -0.02121 -0.02201 2.11858 A4 1.99544 0.00155 0.00000 0.02861 0.02698 2.02242 A5 1.97992 0.00526 0.00000 0.04078 0.03778 2.01770 A6 1.95284 -0.00626 0.00000 -0.06088 -0.06018 1.89267 A7 1.97315 0.00093 0.00000 0.01699 0.01537 1.98853 A8 1.73254 0.00049 0.00000 0.00598 0.00659 1.73913 A9 1.80461 -0.00378 0.00000 -0.05057 -0.05004 1.75457 A10 2.04747 0.00145 0.00000 0.01114 0.01087 2.05834 A11 2.02053 0.00465 0.00000 0.02430 0.02268 2.04321 A12 1.78449 -0.00707 0.00000 -0.02375 -0.02309 1.76139 A13 2.00946 0.00044 0.00000 0.00226 0.00199 2.01145 A14 1.87285 0.00162 0.00000 -0.01914 -0.01955 1.85330 A15 1.65702 -0.00434 0.00000 -0.01315 -0.01252 1.64450 A16 2.04622 0.00126 0.00000 0.01377 0.01306 2.05928 A17 2.13421 -0.00221 0.00000 -0.02048 -0.02065 2.11356 A18 2.10072 0.00091 0.00000 0.00366 0.00346 2.10418 A19 1.92690 0.00029 0.00000 0.00241 0.00209 1.92899 A20 1.88065 -0.00112 0.00000 -0.00466 -0.00450 1.87615 A21 1.94779 0.00057 0.00000 0.00638 0.00663 1.95442 A22 1.85603 0.00013 0.00000 -0.00154 -0.00150 1.85453 A23 1.94326 0.00016 0.00000 0.00020 0.00033 1.94359 A24 1.90571 -0.00009 0.00000 -0.00347 -0.00377 1.90195 A25 1.95050 0.00063 0.00000 0.00826 0.00759 1.95809 A26 1.93311 0.00002 0.00000 -0.00165 -0.00127 1.93184 A27 1.87785 -0.00094 0.00000 -0.00377 -0.00378 1.87407 A28 1.94070 0.00052 0.00000 0.00379 0.00404 1.94474 A29 1.90535 -0.00034 0.00000 -0.00573 -0.00561 1.89974 A30 1.85241 0.00001 0.00000 -0.00184 -0.00193 1.85048 A31 1.67361 0.00214 0.00000 0.05249 0.05247 1.72608 A32 1.94632 -0.00762 0.00000 -0.08385 -0.08430 1.86202 A33 1.90471 -0.00278 0.00000 -0.02455 -0.02519 1.87953 A34 2.10876 0.00203 0.00000 0.01585 0.01666 2.12542 A35 1.89551 0.00145 0.00000 0.00845 0.00884 1.90435 A36 1.91657 0.00374 0.00000 0.02648 0.02403 1.94060 A37 1.97898 0.00282 0.00000 -0.03305 -0.03338 1.94560 A38 1.82011 -0.00773 0.00000 -0.04834 -0.04732 1.77279 A39 1.84963 -0.00268 0.00000 -0.00411 -0.00378 1.84585 A40 2.04539 0.00251 0.00000 0.03778 0.03581 2.08120 A41 1.85911 0.00140 0.00000 0.01803 0.01767 1.87678 A42 1.90127 0.00327 0.00000 0.02811 0.02653 1.92780 A43 1.97224 -0.00308 0.00000 -0.01448 -0.01449 1.95775 A44 1.89677 0.00079 0.00000 0.01059 0.01072 1.90749 A45 1.90657 0.00084 0.00000 0.00583 0.00597 1.91254 A46 1.90231 0.00037 0.00000 0.00309 0.00302 1.90533 A47 1.93073 0.00038 0.00000 -0.00459 -0.00468 1.92604 A48 1.85098 0.00096 0.00000 0.00080 0.00059 1.85157 A49 1.86324 -0.00199 0.00000 -0.00933 -0.00954 1.85369 A50 1.86146 -0.00166 0.00000 -0.00699 -0.00674 1.85472 D1 3.13290 0.00104 0.00000 0.03086 0.03175 -3.11854 D2 0.83532 -0.00706 0.00000 -0.06266 -0.06340 0.77192 D3 -1.19818 -0.00145 0.00000 0.01649 0.01661 -1.18157 D4 -0.07126 -0.00007 0.00000 -0.02629 -0.02586 -0.09712 D5 -2.36884 -0.00817 0.00000 -0.11980 -0.12101 -2.48984 D6 1.88085 -0.00256 0.00000 -0.04066 -0.04100 1.83985 D7 -0.03664 -0.00046 0.00000 0.00478 0.00440 -0.03224 D8 3.03674 -0.00107 0.00000 -0.04621 -0.04577 2.99097 D9 -3.11390 0.00054 0.00000 0.06228 0.06127 -3.05262 D10 -0.04052 -0.00006 0.00000 0.01129 0.01110 -0.02942 D11 -2.96243 0.00582 0.00000 0.05421 0.05490 -2.90753 D12 1.30068 0.00615 0.00000 0.05740 0.05814 1.35881 D13 -0.79136 0.00664 0.00000 0.06084 0.06172 -0.72965 D14 1.01230 -0.00244 0.00000 -0.04356 -0.04378 0.96852 D15 -1.00778 -0.00211 0.00000 -0.04037 -0.04055 -1.04833 D16 -3.09982 -0.00162 0.00000 -0.03693 -0.03697 -3.13679 D17 -0.84362 -0.00141 0.00000 -0.03081 -0.03096 -0.87458 D18 -2.86370 -0.00108 0.00000 -0.02762 -0.02772 -2.89142 D19 1.32745 -0.00059 0.00000 -0.02418 -0.02414 1.30331 D20 1.00365 0.00114 0.00000 -0.01341 -0.01254 0.99111 D21 -3.03505 0.00040 0.00000 -0.02382 -0.02203 -3.05708 D22 -1.02949 -0.00040 0.00000 -0.01503 -0.01401 -1.04351 D23 3.11596 0.00051 0.00000 -0.00310 -0.00332 3.11264 D24 -0.92273 -0.00023 0.00000 -0.01352 -0.01281 -0.93554 D25 1.08283 -0.00103 0.00000 -0.00473 -0.00480 1.07803 D26 -1.13332 0.00054 0.00000 0.00194 0.00049 -1.13283 D27 1.11117 -0.00020 0.00000 -0.00848 -0.00899 1.10217 D28 3.11673 -0.00100 0.00000 0.00031 -0.00098 3.11575 D29 3.04355 -0.00122 0.00000 0.00486 0.00492 3.04847 D30 -0.03120 -0.00049 0.00000 0.05583 0.05580 0.02460 D31 -0.77405 0.00827 0.00000 0.05939 0.05962 -0.71443 D32 2.43439 0.00899 0.00000 0.11036 0.11050 2.54488 D33 1.00077 0.00093 0.00000 0.03924 0.03944 1.04021 D34 -2.07398 0.00166 0.00000 0.09020 0.09033 -1.98366 D35 0.73006 -0.00776 0.00000 -0.05570 -0.05578 0.67428 D36 2.90437 -0.00661 0.00000 -0.04591 -0.04582 2.85855 D37 -1.36134 -0.00712 0.00000 -0.05114 -0.05095 -1.41229 D38 -3.07275 0.00186 0.00000 0.00085 0.00064 -3.07211 D39 -0.89844 0.00301 0.00000 0.01064 0.01060 -0.88784 D40 1.11904 0.00250 0.00000 0.00541 0.00547 1.12451 D41 -1.12254 0.00148 0.00000 -0.02742 -0.02775 -1.15029 D42 1.05177 0.00264 0.00000 -0.01763 -0.01779 1.03398 D43 3.06925 0.00212 0.00000 -0.02286 -0.02292 3.04633 D44 -0.92559 -0.00136 0.00000 -0.01617 -0.01584 -0.94143 D45 -3.13287 -0.00173 0.00000 -0.02901 -0.02711 3.12321 D46 1.02990 0.00040 0.00000 0.00868 0.00854 1.03844 D47 -3.09003 -0.00010 0.00000 -0.00753 -0.00790 -3.09793 D48 0.98588 -0.00046 0.00000 -0.02037 -0.01917 0.96671 D49 -1.13454 0.00167 0.00000 0.01732 0.01648 -1.11806 D50 1.12913 0.00073 0.00000 0.00038 -0.00032 1.12881 D51 -1.07814 0.00037 0.00000 -0.01246 -0.01159 -1.08973 D52 3.08462 0.00250 0.00000 0.02523 0.02406 3.10868 D53 0.04008 -0.00001 0.00000 -0.00985 -0.00939 0.03069 D54 -2.12999 -0.00089 0.00000 -0.01666 -0.01648 -2.14647 D55 2.11524 -0.00100 0.00000 -0.01314 -0.01306 2.10218 D56 2.20195 0.00090 0.00000 -0.00186 -0.00149 2.20046 D57 0.03188 0.00001 0.00000 -0.00867 -0.00858 0.02330 D58 -2.00608 -0.00010 0.00000 -0.00515 -0.00515 -2.01123 D59 -2.03713 0.00109 0.00000 -0.00578 -0.00545 -2.04258 D60 2.07599 0.00021 0.00000 -0.01259 -0.01254 2.06345 D61 0.03803 0.00010 0.00000 -0.00907 -0.00912 0.02892 D62 -0.01288 -0.00030 0.00000 0.00549 0.00587 -0.00701 D63 -2.13570 0.00595 0.00000 0.07049 0.07162 -2.06409 D64 2.01467 -0.00115 0.00000 -0.00613 -0.00600 2.00867 D65 2.07105 -0.00732 0.00000 -0.05312 -0.05295 2.01810 D66 -0.05177 -0.00107 0.00000 0.01188 0.01279 -0.03898 D67 -2.18458 -0.00816 0.00000 -0.06475 -0.06482 -2.24940 D68 -1.97606 0.00148 0.00000 0.00864 0.00875 -1.96731 D69 2.18431 0.00773 0.00000 0.07364 0.07449 2.25880 D70 0.05150 0.00064 0.00000 -0.00299 -0.00313 0.04837 D71 -1.60321 -0.00266 0.00000 -0.06338 -0.06314 -1.66635 D72 0.20111 -0.00078 0.00000 -0.01027 -0.01046 0.19065 D73 2.54161 0.00621 0.00000 0.03965 0.04119 2.58280 D74 1.82600 0.00253 0.00000 -0.01471 -0.01493 1.81106 D75 -0.28647 -0.00008 0.00000 0.01658 0.01687 -0.26960 D76 -2.50787 -0.00617 0.00000 -0.05965 -0.05954 -2.56741 D77 -2.42541 -0.00119 0.00000 0.01063 0.01072 -2.41469 D78 1.70153 0.00187 0.00000 0.01978 0.01985 1.72137 D79 -0.37752 0.00070 0.00000 0.02314 0.02347 -0.35405 D80 2.45050 0.00158 0.00000 -0.00938 -0.00945 2.44104 D81 -1.65108 -0.00149 0.00000 -0.02686 -0.02688 -1.67797 D82 0.40917 -0.00029 0.00000 -0.02514 -0.02541 0.38377 Item Value Threshold Converged? Maximum Force 0.024864 0.000450 NO RMS Force 0.004225 0.000300 NO Maximum Displacement 0.231176 0.001800 NO RMS Displacement 0.044601 0.001200 NO Predicted change in Energy=-1.020243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166201 0.817785 -0.105892 2 6 0 -1.423678 1.431719 -1.338280 3 6 0 -1.634015 -1.261584 -1.193405 4 6 0 -1.257214 -0.580375 -0.042933 5 1 0 -0.798817 1.398729 0.734118 6 1 0 -1.322680 2.518748 -1.359487 7 1 0 -1.618799 -2.351898 -1.169714 8 1 0 -0.936234 -1.124390 0.841062 9 6 0 -2.641878 0.908144 -2.094357 10 1 0 -2.633164 1.265070 -3.132674 11 1 0 -3.533064 1.345061 -1.626873 12 6 0 -2.745594 -0.646450 -2.029022 13 1 0 -2.766359 -1.089027 -3.032093 14 1 0 -3.699998 -0.919063 -1.557339 15 6 0 0.333575 -0.515900 -2.898907 16 6 0 0.218638 0.872892 -2.768080 17 6 0 2.064739 0.204710 -1.647411 18 1 0 0.137240 -1.020295 -3.841629 19 1 0 -0.039538 1.470101 -3.641626 20 1 0 3.141910 0.280434 -1.832419 21 1 0 1.834282 0.100575 -0.579594 22 8 0 1.542073 -0.925174 -2.353268 23 8 0 1.408176 1.343159 -2.185718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400711 0.000000 3 C 2.392762 2.705386 0.000000 4 C 1.402533 2.398783 1.389104 0.000000 5 H 1.085395 2.164804 3.389715 2.175038 0.000000 6 H 2.118788 1.091917 3.796765 3.367813 2.431472 7 H 3.373938 3.792393 1.090678 2.130416 4.285341 8 H 2.172935 3.394235 2.155175 1.086475 2.529120 9 C 2.477858 1.526366 2.556408 2.888135 3.411424 10 H 3.393148 2.170363 3.338119 3.852974 4.281912 11 H 2.862419 2.130798 3.254055 3.375746 3.612930 12 C 2.887368 2.558001 1.520609 2.482779 3.950650 13 H 3.841757 3.320535 2.166276 3.386934 4.923870 14 H 3.397568 3.279602 2.125571 2.894016 4.363460 15 C 3.439328 3.052329 2.708540 3.269763 4.259928 16 C 3.001344 2.248070 3.235416 3.422945 3.684713 17 C 3.631957 3.710818 4.004613 3.771747 3.911177 18 H 4.362708 3.836091 3.195098 4.070395 5.259785 19 H 3.767798 2.687512 3.999780 4.317149 4.441704 20 H 4.672200 4.734366 5.059211 4.826545 4.833944 21 H 3.121167 3.600258 3.776418 3.210770 3.216248 22 O 3.927258 3.921840 3.397939 3.645894 4.517991 23 O 3.350986 2.957261 4.126051 3.923749 3.660511 6 7 8 9 10 6 H 0.000000 7 H 4.883329 0.000000 8 H 4.273665 2.452732 0.000000 9 C 2.207796 3.539708 3.956906 0.000000 10 H 2.536389 4.238468 4.937577 1.097987 0.000000 11 H 2.516910 4.188187 4.351139 1.097109 1.756034 12 C 3.534323 2.217347 3.426309 1.559420 2.210113 13 H 4.230587 2.525904 4.283917 2.209873 2.360007 14 H 4.184415 2.556298 3.665089 2.178690 2.896593 15 C 3.784453 3.189476 3.996254 3.395368 3.468146 16 C 2.658691 4.041067 4.283547 2.938997 2.901639 17 C 4.112454 4.509201 4.118840 4.779835 5.039907 18 H 4.562590 3.463519 4.805286 3.807274 3.660690 19 H 2.820332 4.817893 5.256419 3.079288 2.651031 20 H 5.016600 5.480209 5.074671 5.823644 6.000970 21 H 4.052432 4.276288 3.345828 4.794026 5.275637 22 O 4.588574 3.664349 4.047893 4.575319 4.778833 23 O 3.085813 4.883471 4.554827 4.074374 4.151536 11 12 13 14 15 11 H 0.000000 12 C 2.178979 0.000000 13 H 2.913291 1.096566 0.000000 14 H 2.271334 1.098949 1.753702 0.000000 15 C 4.475728 3.202346 3.155281 4.269900 0.000000 16 C 3.949755 3.411932 3.581764 4.475791 1.399668 17 C 5.712811 4.899939 5.189471 5.873940 2.254430 18 H 4.896037 3.425790 3.015122 4.466836 1.087053 19 H 4.034797 3.795131 3.788960 4.842656 2.152916 20 H 6.762466 5.963259 6.182417 6.951702 3.107779 21 H 5.608381 4.861497 5.347505 5.711734 2.830438 22 O 5.607016 4.308934 4.364658 5.302155 1.387694 23 O 4.972742 4.608351 4.904958 5.621916 2.262633 16 17 18 19 20 16 C 0.000000 17 C 2.260632 0.000000 18 H 2.177909 3.167094 0.000000 19 H 1.089218 3.163241 2.504660 0.000000 20 H 3.126017 1.095563 3.841465 3.848395 0.000000 21 H 2.827765 1.097354 3.844109 3.842245 1.819838 22 O 2.270813 1.431102 2.048858 3.146220 2.069843 23 O 1.405452 1.420181 3.153289 2.057100 2.063986 21 22 23 21 H 0.000000 22 O 2.069654 0.000000 23 O 2.074901 2.278450 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 -0.997591 0.591626 1.483135 2 6 0 -0.959428 1.304490 0.277996 3 6 0 -1.317242 -1.374412 0.157303 4 6 0 -1.162995 -0.799319 1.412327 5 1 0 -0.791128 1.089078 2.425471 6 1 0 -0.807206 2.382126 0.366387 7 1 0 -1.356698 -2.462609 0.095279 8 1 0 -1.062015 -1.422198 2.296778 9 6 0 -2.011638 0.910428 -0.755135 10 1 0 -1.766470 1.337575 -1.736467 11 1 0 -2.961102 1.367499 -0.449761 12 6 0 -2.197017 -0.635664 -0.838940 13 1 0 -2.024244 -1.005223 -1.856797 14 1 0 -3.241150 -0.881485 -0.600096 15 6 0 0.999336 -0.633711 -1.034763 16 6 0 0.922123 0.747028 -0.818736 17 6 0 2.455953 -0.109376 0.604076 18 1 0 0.985116 -1.058270 -2.035379 19 1 0 0.882633 1.418297 -1.675611 20 1 0 3.550138 -0.087074 0.654287 21 1 0 1.999493 -0.273293 1.588434 22 8 0 2.044611 -1.153232 -0.284301 23 8 0 1.980842 1.101862 0.034788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8885720 0.8996999 0.8623706 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.3322643707 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= 225 RedAO= T EigKep= 1.31D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.002206 -0.006329 -0.004155 Ang= 0.90 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=329173426. 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) = -500.485045541 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0096 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 0.001577929 0.004143521 -0.005839966 2 6 -0.009101434 0.010935000 0.004918617 3 6 -0.011854855 -0.006816244 0.007683074 4 6 0.003689046 -0.004718910 -0.007582420 5 1 0.005622709 -0.000978767 -0.000553075 6 1 0.002873133 -0.001664338 -0.003193979 7 1 0.003006831 0.001375436 -0.002817534 8 1 0.005395896 0.000131529 -0.000759170 9 6 0.007026253 -0.003360483 -0.006749138 10 1 -0.000149802 -0.000910659 0.000243085 11 1 0.001317608 0.001004603 -0.000514742 12 6 0.008277029 0.001515645 -0.007739325 13 1 -0.000102362 0.000722970 0.000183256 14 1 0.001081423 -0.001080026 -0.000514287 15 6 0.008680551 0.004572590 -0.000808437 16 6 0.007804800 -0.000577633 0.001898802 17 6 -0.005576484 -0.000148843 -0.003303183 18 1 -0.012738526 -0.005028017 0.007357581 19 1 -0.011353580 0.001954153 0.007189620 20 1 -0.000190923 -0.000048634 0.001843122 21 1 0.002406269 0.000106153 0.000591811 22 8 -0.004134004 -0.001343918 0.004111078 23 8 -0.003557508 0.000214873 0.004355211 ------------------------------------------------------------------- Cartesian Forces: Max 0.012738526 RMS 0.004924659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014622476 RMS 0.003144098 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 --- -0.04727 -0.00368 0.00060 0.00206 0.00349 Eigenvalues --- 0.01239 0.01398 0.01440 0.01606 0.01989 Eigenvalues --- 0.02061 0.02474 0.02736 0.02802 0.03077 Eigenvalues --- 0.03166 0.03414 0.03718 0.03871 0.04083 Eigenvalues --- 0.04263 0.04556 0.05221 0.05391 0.06107 Eigenvalues --- 0.06687 0.06919 0.07682 0.07722 0.08139 Eigenvalues --- 0.09425 0.09571 0.09733 0.10579 0.10762 Eigenvalues --- 0.10790 0.11773 0.12836 0.14246 0.16941 Eigenvalues --- 0.20300 0.20852 0.21095 0.22308 0.22653 Eigenvalues --- 0.24853 0.26239 0.26412 0.27164 0.31042 Eigenvalues --- 0.31341 0.31427 0.31433 0.31472 0.31620 Eigenvalues --- 0.32068 0.32367 0.32584 0.32850 0.34674 Eigenvalues --- 0.37586 0.37668 0.52425 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D31 1 -0.70096 -0.58685 0.11082 -0.10743 -0.08772 D2 R17 D35 D67 D13 1 0.08287 0.08262 0.08164 0.08116 -0.08032 RFO step: Lambda0=1.161873418D-03 Lambda=-2.47706030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04342242 RMS(Int)= 0.00204143 Iteration 2 RMS(Cart)= 0.00304532 RMS(Int)= 0.00050751 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00050751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64696 -0.00269 0.00000 -0.01797 -0.01740 2.62956 R2 2.65040 0.00740 0.00000 0.01175 0.01191 2.66232 R3 2.05110 0.00095 0.00000 0.00122 0.00122 2.05232 R4 2.06342 -0.00133 0.00000 -0.00273 -0.00273 2.06069 R5 2.88441 -0.00092 0.00000 -0.00839 -0.00807 2.87634 R6 4.24824 -0.01462 0.00000 0.12429 0.12445 4.37268 R7 2.62503 -0.00281 0.00000 -0.00621 -0.00663 2.61840 R8 2.06108 -0.00139 0.00000 -0.00145 -0.00145 2.05963 R9 2.87353 -0.00074 0.00000 -0.00249 -0.00272 2.87081 R10 5.11840 -0.01435 0.00000 -0.22225 -0.22255 4.89585 R11 2.05314 0.00091 0.00000 0.00038 0.00038 2.05352 R12 2.07489 -0.00053 0.00000 -0.00102 -0.00102 2.07387 R13 2.07324 -0.00089 0.00000 0.00032 0.00032 2.07355 R14 2.94688 0.00285 0.00000 0.00154 0.00165 2.94853 R15 2.07221 -0.00046 0.00000 0.00022 0.00022 2.07243 R16 2.07671 -0.00089 0.00000 -0.00132 -0.00132 2.07540 R17 2.64499 0.00032 0.00000 -0.00639 -0.00638 2.63861 R18 2.05423 -0.00175 0.00000 -0.00380 -0.00380 2.05043 R19 2.62236 -0.00311 0.00000 0.00166 0.00167 2.62403 R20 2.05832 -0.00200 0.00000 -0.00579 -0.00579 2.05253 R21 2.65592 -0.00295 0.00000 -0.01516 -0.01500 2.64092 R22 2.07031 -0.00050 0.00000 0.00021 0.00021 2.07052 R23 2.07370 0.00006 0.00000 0.00029 0.00029 2.07399 R24 2.70439 -0.00066 0.00000 -0.00362 -0.00381 2.70058 R25 2.68375 -0.00084 0.00000 0.00559 0.00537 2.68912 A1 2.05387 0.00007 0.00000 0.00374 0.00434 2.05821 A2 2.10429 0.00056 0.00000 0.00045 -0.00007 2.10422 A3 2.11858 -0.00073 0.00000 -0.00727 -0.00773 2.11084 A4 2.02242 0.00108 0.00000 0.02192 0.02073 2.04315 A5 2.01770 0.00380 0.00000 0.02620 0.02405 2.04176 A6 1.89267 -0.00443 0.00000 -0.04859 -0.04821 1.84445 A7 1.98853 0.00116 0.00000 0.01571 0.01463 2.00315 A8 1.73913 0.00006 0.00000 0.00716 0.00762 1.74675 A9 1.75457 -0.00398 0.00000 -0.04615 -0.04589 1.70867 A10 2.05834 0.00066 0.00000 0.00322 0.00323 2.06157 A11 2.04321 0.00343 0.00000 0.01344 0.01275 2.05596 A12 1.76139 -0.00448 0.00000 0.00061 0.00074 1.76214 A13 2.01145 0.00083 0.00000 0.00274 0.00267 2.01412 A14 1.85330 0.00043 0.00000 -0.03047 -0.03053 1.82276 A15 1.64450 -0.00398 0.00000 -0.00118 -0.00109 1.64341 A16 2.05928 0.00083 0.00000 0.00607 0.00572 2.06500 A17 2.11356 -0.00100 0.00000 -0.00628 -0.00623 2.10733 A18 2.10418 0.00012 0.00000 -0.00217 -0.00208 2.10210 A19 1.92899 0.00027 0.00000 0.00192 0.00159 1.93058 A20 1.87615 -0.00117 0.00000 -0.00334 -0.00327 1.87288 A21 1.95442 0.00091 0.00000 0.00553 0.00595 1.96037 A22 1.85453 0.00006 0.00000 -0.00275 -0.00269 1.85184 A23 1.94359 0.00001 0.00000 -0.00187 -0.00184 1.94174 A24 1.90195 -0.00019 0.00000 -0.00003 -0.00032 1.90163 A25 1.95809 0.00085 0.00000 0.00420 0.00401 1.96210 A26 1.93184 0.00009 0.00000 -0.00089 -0.00065 1.93119 A27 1.87407 -0.00091 0.00000 -0.00099 -0.00113 1.87294 A28 1.94474 0.00026 0.00000 -0.00004 -0.00002 1.94472 A29 1.89974 -0.00039 0.00000 -0.00106 -0.00098 1.89876 A30 1.85048 0.00000 0.00000 -0.00161 -0.00164 1.84884 A31 1.72608 0.00187 0.00000 0.05204 0.05181 1.77789 A32 1.86202 -0.00707 0.00000 -0.07966 -0.08001 1.78201 A33 1.87953 -0.00228 0.00000 -0.01494 -0.01506 1.86447 A34 2.12542 0.00239 0.00000 0.01947 0.02034 2.14576 A35 1.90435 0.00046 0.00000 -0.00323 -0.00297 1.90137 A36 1.94060 0.00322 0.00000 0.01966 0.01795 1.95855 A37 1.94560 0.00124 0.00000 -0.03748 -0.03737 1.90822 A38 1.77279 -0.00668 0.00000 -0.04390 -0.04272 1.73007 A39 1.84585 -0.00215 0.00000 -0.00630 -0.00635 1.83950 A40 2.08120 0.00280 0.00000 0.04300 0.04099 2.12220 A41 1.87678 0.00111 0.00000 0.01250 0.01190 1.88868 A42 1.92780 0.00282 0.00000 0.02384 0.02222 1.95002 A43 1.95775 -0.00208 0.00000 -0.00789 -0.00790 1.94985 A44 1.90749 0.00029 0.00000 0.00393 0.00398 1.91147 A45 1.91254 0.00007 0.00000 0.00117 0.00126 1.91380 A46 1.90533 -0.00014 0.00000 0.00320 0.00322 1.90855 A47 1.92604 -0.00009 0.00000 -0.00562 -0.00567 1.92037 A48 1.85157 0.00220 0.00000 0.00610 0.00592 1.85749 A49 1.85369 -0.00149 0.00000 -0.00286 -0.00294 1.85076 A50 1.85472 -0.00190 0.00000 -0.00452 -0.00424 1.85048 D1 -3.11854 0.00133 0.00000 0.03651 0.03705 -3.08149 D2 0.77192 -0.00658 0.00000 -0.04852 -0.04886 0.72306 D3 -1.18157 -0.00087 0.00000 0.02581 0.02587 -1.15570 D4 -0.09712 0.00035 0.00000 0.00745 0.00781 -0.08931 D5 -2.48984 -0.00756 0.00000 -0.07758 -0.07810 -2.56794 D6 1.83985 -0.00186 0.00000 -0.00325 -0.00337 1.83648 D7 -0.03224 -0.00029 0.00000 0.01015 0.00985 -0.02240 D8 2.99097 -0.00073 0.00000 -0.01280 -0.01294 2.97803 D9 -3.05262 0.00061 0.00000 0.03889 0.03864 -3.01399 D10 -0.02942 0.00017 0.00000 0.01594 0.01585 -0.01356 D11 -2.90753 0.00515 0.00000 0.04236 0.04275 -2.86478 D12 1.35881 0.00559 0.00000 0.04651 0.04696 1.40577 D13 -0.72965 0.00604 0.00000 0.04542 0.04594 -0.68370 D14 0.96852 -0.00254 0.00000 -0.04355 -0.04369 0.92482 D15 -1.04833 -0.00210 0.00000 -0.03940 -0.03948 -1.08781 D16 -3.13679 -0.00166 0.00000 -0.04048 -0.04050 3.10590 D17 -0.87458 -0.00094 0.00000 -0.03302 -0.03304 -0.90762 D18 -2.89142 -0.00050 0.00000 -0.02886 -0.02883 -2.92025 D19 1.30331 -0.00005 0.00000 -0.02995 -0.02984 1.27346 D20 0.99111 0.00089 0.00000 -0.01423 -0.01346 0.97764 D21 -3.05708 0.00060 0.00000 -0.01222 -0.01063 -3.06771 D22 -1.04351 0.00019 0.00000 -0.00624 -0.00544 -1.04895 D23 3.11264 0.00036 0.00000 -0.00558 -0.00574 3.10690 D24 -0.93554 0.00006 0.00000 -0.00357 -0.00291 -0.93845 D25 1.07803 -0.00035 0.00000 0.00241 0.00229 1.08031 D26 -1.13283 0.00047 0.00000 0.00001 -0.00104 -1.13386 D27 1.10217 0.00017 0.00000 0.00201 0.00180 1.10397 D28 3.11575 -0.00024 0.00000 0.00799 0.00699 3.12273 D29 3.04847 -0.00109 0.00000 -0.00003 0.00007 3.04854 D30 0.02460 -0.00056 0.00000 0.02309 0.02308 0.04768 D31 -0.71443 0.00721 0.00000 0.03243 0.03243 -0.68200 D32 2.54488 0.00773 0.00000 0.05555 0.05544 2.60032 D33 1.04021 0.00110 0.00000 0.03531 0.03533 1.07554 D34 -1.98366 0.00163 0.00000 0.05843 0.05834 -1.92532 D35 0.67428 -0.00643 0.00000 -0.03002 -0.03001 0.64428 D36 2.85855 -0.00539 0.00000 -0.02761 -0.02751 2.83104 D37 -1.41229 -0.00586 0.00000 -0.03055 -0.03044 -1.44272 D38 -3.07211 0.00155 0.00000 0.00161 0.00156 -3.07055 D39 -0.88784 0.00259 0.00000 0.00402 0.00405 -0.88379 D40 1.12451 0.00212 0.00000 0.00107 0.00112 1.12563 D41 -1.15029 0.00014 0.00000 -0.03288 -0.03295 -1.18323 D42 1.03398 0.00118 0.00000 -0.03046 -0.03046 1.00353 D43 3.04633 0.00071 0.00000 -0.03341 -0.03338 3.01295 D44 -0.94143 -0.00108 0.00000 -0.01421 -0.01422 -0.95565 D45 3.12321 -0.00171 0.00000 -0.02817 -0.02678 3.09643 D46 1.03844 -0.00051 0.00000 -0.00074 -0.00079 1.03765 D47 -3.09793 0.00012 0.00000 -0.00520 -0.00561 -3.10354 D48 0.96671 -0.00051 0.00000 -0.01915 -0.01817 0.94854 D49 -1.11806 0.00069 0.00000 0.00827 0.00782 -1.11024 D50 1.12881 0.00059 0.00000 -0.00048 -0.00115 1.12766 D51 -1.08973 -0.00004 0.00000 -0.01443 -0.01370 -1.10344 D52 3.10868 0.00116 0.00000 0.01299 0.01229 3.12097 D53 0.03069 -0.00011 0.00000 -0.01101 -0.01063 0.02006 D54 -2.14647 -0.00107 0.00000 -0.01300 -0.01282 -2.15929 D55 2.10218 -0.00097 0.00000 -0.01036 -0.01022 2.09197 D56 2.20046 0.00093 0.00000 -0.00576 -0.00547 2.19499 D57 0.02330 -0.00003 0.00000 -0.00775 -0.00766 0.01564 D58 -2.01123 0.00007 0.00000 -0.00511 -0.00506 -2.01629 D59 -2.04258 0.00090 0.00000 -0.01024 -0.01002 -2.05260 D60 2.06345 -0.00006 0.00000 -0.01222 -0.01221 2.05124 D61 0.02892 0.00004 0.00000 -0.00959 -0.00960 0.01931 D62 -0.00701 -0.00019 0.00000 0.00592 0.00618 -0.00083 D63 -2.06409 0.00580 0.00000 0.06549 0.06660 -1.99749 D64 2.00867 -0.00146 0.00000 -0.01447 -0.01446 1.99421 D65 2.01810 -0.00659 0.00000 -0.04605 -0.04597 1.97214 D66 -0.03898 -0.00060 0.00000 0.01352 0.01445 -0.02452 D67 -2.24940 -0.00786 0.00000 -0.06645 -0.06661 -2.31601 D68 -1.96731 0.00136 0.00000 0.00057 0.00067 -1.96664 D69 2.25880 0.00735 0.00000 0.06014 0.06109 2.31989 D70 0.04837 0.00009 0.00000 -0.01982 -0.01997 0.02840 D71 -1.66635 -0.00201 0.00000 -0.04445 -0.04428 -1.71063 D72 0.19065 -0.00071 0.00000 0.00688 0.00676 0.19741 D73 2.58280 0.00609 0.00000 0.04961 0.05058 2.63337 D74 1.81106 0.00160 0.00000 -0.01444 -0.01451 1.79656 D75 -0.26960 0.00072 0.00000 0.02613 0.02625 -0.24336 D76 -2.56741 -0.00593 0.00000 -0.05782 -0.05752 -2.62492 D77 -2.41469 -0.00076 0.00000 0.00221 0.00229 -2.41239 D78 1.72137 0.00172 0.00000 0.00740 0.00745 1.72883 D79 -0.35405 0.00068 0.00000 0.00896 0.00915 -0.34490 D80 2.44104 0.00083 0.00000 -0.01307 -0.01308 2.42796 D81 -1.67797 -0.00181 0.00000 -0.02606 -0.02600 -1.70397 D82 0.38377 -0.00077 0.00000 -0.02170 -0.02176 0.36200 Item Value Threshold Converged? Maximum Force 0.014622 0.000450 NO RMS Force 0.003144 0.000300 NO Maximum Displacement 0.203040 0.001800 NO RMS Displacement 0.045895 0.001200 NO Predicted change in Energy=-8.896519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158616 0.835000 -0.104986 2 6 0 -1.463594 1.469253 -1.305400 3 6 0 -1.595504 -1.244121 -1.219859 4 6 0 -1.214758 -0.572268 -0.069415 5 1 0 -0.754491 1.399034 0.730500 6 1 0 -1.359881 2.554417 -1.333517 7 1 0 -1.552892 -2.333194 -1.216634 8 1 0 -0.842490 -1.121452 0.791210 9 6 0 -2.642610 0.920545 -2.096356 10 1 0 -2.622627 1.293393 -3.128331 11 1 0 -3.556315 1.326057 -1.643896 12 6 0 -2.707239 -0.637966 -2.059202 13 1 0 -2.704384 -1.063229 -3.070072 14 1 0 -3.660855 -0.941808 -1.607038 15 6 0 0.284263 -0.529004 -2.853012 16 6 0 0.216154 0.863558 -2.777075 17 6 0 2.035557 0.186962 -1.633402 18 1 0 0.029796 -1.084177 -3.749863 19 1 0 -0.077773 1.466311 -3.631489 20 1 0 3.113828 0.233488 -1.822266 21 1 0 1.813435 0.126862 -0.560290 22 8 0 1.483513 -0.952660 -2.295815 23 8 0 1.400883 1.327970 -2.199334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391504 0.000000 3 C 2.399283 2.717925 0.000000 4 C 1.408837 2.399456 1.385596 0.000000 5 H 1.086042 2.156999 3.390792 2.176636 0.000000 6 H 2.122779 1.090471 3.807536 3.375674 2.441633 7 H 3.380632 3.804531 1.089911 2.128687 4.284659 8 H 2.175042 3.390176 2.150925 1.086674 2.522752 9 C 2.484977 1.522094 2.559386 2.894088 3.432937 10 H 3.390291 2.167340 3.337098 3.849644 4.288551 11 H 2.891080 2.124750 3.260430 3.400811 3.673322 12 C 2.896001 2.560320 1.519169 2.488185 3.968000 13 H 3.845050 3.326723 2.164630 3.385848 4.930432 14 H 3.416783 3.275997 2.122964 2.912771 4.403473 15 C 3.390288 3.072969 2.590772 3.161858 4.199750 16 C 3.005141 2.313925 3.185802 3.382386 3.678583 17 C 3.599827 3.741112 3.924745 3.686060 3.852470 18 H 4.287272 3.837398 3.011329 3.918759 5.182191 19 H 3.742058 2.707619 3.932671 4.258745 4.414682 20 H 4.643774 4.769387 4.972326 4.739028 4.779017 21 H 3.088988 3.618856 3.733026 3.146378 3.143057 22 O 3.869923 3.941069 3.274595 3.518838 4.438210 23 O 3.343702 3.004049 4.068582 3.871568 3.637941 6 7 8 9 10 6 H 0.000000 7 H 4.892817 0.000000 8 H 4.277168 2.450394 0.000000 9 C 2.212884 3.542346 3.968403 0.000000 10 H 2.531021 4.236868 4.935906 1.097446 0.000000 11 H 2.535651 4.193611 4.391456 1.097276 1.753963 12 C 3.540240 2.217259 3.440334 1.560292 2.209150 13 H 4.232100 2.524673 4.287136 2.210723 2.358759 14 H 4.194387 2.555754 3.705003 2.178213 2.896269 15 C 3.810454 3.050897 3.860171 3.352657 3.441939 16 C 2.725207 3.972874 4.218252 2.939245 2.892545 17 C 4.150154 4.404753 3.984200 4.757911 5.015744 18 H 4.583590 3.237622 4.624243 3.727567 3.615867 19 H 2.847534 4.737482 5.180885 3.038566 2.599875 20 H 5.063561 5.360310 4.931386 5.803770 5.977969 21 H 4.069501 4.220760 3.230909 4.779724 5.256831 22 O 4.616329 3.505747 3.868915 4.535810 4.753759 23 O 3.142551 4.805685 4.469423 4.065272 4.129512 11 12 13 14 15 11 H 0.000000 12 C 2.179631 0.000000 13 H 2.910060 1.096683 0.000000 14 H 2.270572 1.098252 1.752156 0.000000 15 C 4.433198 3.096948 3.043767 4.157742 0.000000 16 C 3.966046 3.363947 3.511110 4.433908 1.396293 17 C 5.706722 4.832797 5.108232 5.807231 2.251019 18 H 4.806716 3.247892 2.817498 4.269997 1.085041 19 H 4.008796 3.716740 3.689559 4.768219 2.172183 20 H 6.761385 5.890703 6.090163 6.879242 3.106488 21 H 5.607716 4.823711 5.303395 5.674996 2.832860 22 O 5.569328 4.209206 4.260303 5.190285 1.388579 23 O 4.988218 4.556446 4.830034 5.578880 2.263292 16 17 18 19 20 16 C 0.000000 17 C 2.252997 0.000000 18 H 2.185113 3.180925 0.000000 19 H 1.086152 3.177302 2.555499 0.000000 20 H 3.115311 1.095674 3.868220 3.870330 0.000000 21 H 2.829869 1.097506 3.849852 3.847473 1.815206 22 O 2.266375 1.429084 2.060303 3.173808 2.071020 23 O 1.397514 1.423021 3.178440 2.063160 2.067426 21 22 23 21 H 0.000000 22 O 2.070329 0.000000 23 O 2.073481 2.284165 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 -0.972200 0.640961 1.478165 2 6 0 -1.016262 1.334306 0.272506 3 6 0 -1.241439 -1.373378 0.202819 4 6 0 -1.075229 -0.763465 1.435806 5 1 0 -0.724212 1.155071 2.402113 6 1 0 -0.877467 2.415022 0.316302 7 1 0 -1.232050 -2.462523 0.163047 8 1 0 -0.895847 -1.360677 2.325762 9 6 0 -2.031960 0.862998 -0.758511 10 1 0 -1.798340 1.276242 -1.747975 11 1 0 -3.004648 1.284143 -0.474734 12 6 0 -2.148024 -0.692181 -0.808096 13 1 0 -1.958601 -1.076030 -1.817796 14 1 0 -3.180438 -0.977782 -0.565793 15 6 0 0.943091 -0.664404 -0.996049 16 6 0 0.901972 0.725528 -0.869429 17 6 0 2.440100 -0.065062 0.574568 18 1 0 0.854106 -1.172844 -1.950452 19 1 0 0.799703 1.373015 -1.735471 20 1 0 3.535339 -0.051741 0.602438 21 1 0 2.009399 -0.160058 1.579551 22 8 0 1.996306 -1.155282 -0.235833 23 8 0 1.962789 1.121075 -0.050126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8820900 0.9236855 0.8804521 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.1547149717 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= 225 RedAO= T EigKep= 1.23D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.018133 -0.006885 -0.006443 Ang= 2.34 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=329173426. 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) = -500.493586815 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0096 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 0.001443685 0.001900159 -0.004237344 2 6 -0.008833427 0.007833550 0.004775596 3 6 -0.009712568 -0.005345230 0.006210413 4 6 0.002737570 -0.002626626 -0.005555367 5 1 0.004552980 -0.000867429 -0.000836648 6 1 0.002395456 -0.001127272 -0.002654583 7 1 0.002696593 0.001043349 -0.002532899 8 1 0.004461329 0.000402947 -0.000901367 9 6 0.005682535 -0.002845122 -0.005498238 10 1 -0.000103887 -0.000582913 0.000127585 11 1 0.000710473 0.000754185 -0.000574412 12 6 0.006770858 0.001898417 -0.005953666 13 1 -0.000074461 0.000689769 0.000056540 14 1 0.000630438 -0.000935258 -0.000484970 15 6 0.006854820 0.007488008 -0.001177695 16 6 0.006603278 -0.004882194 -0.000552927 17 6 -0.004013351 -0.000073773 -0.001813083 18 1 -0.010555697 -0.003568156 0.006583330 19 1 -0.009547627 0.001739558 0.005961671 20 1 -0.000155422 -0.000026520 0.001106391 21 1 0.002046654 0.000056600 0.000391159 22 8 -0.002788621 -0.000630583 0.003722008 23 8 -0.001801609 -0.000295464 0.003838507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010555697 RMS 0.004097090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011226030 RMS 0.002446236 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04747 -0.00063 0.00077 0.00207 0.00347 Eigenvalues --- 0.01237 0.01435 0.01446 0.01657 0.01986 Eigenvalues --- 0.02068 0.02462 0.02714 0.02793 0.03058 Eigenvalues --- 0.03164 0.03392 0.03696 0.03869 0.04080 Eigenvalues --- 0.04248 0.04547 0.05209 0.05343 0.06115 Eigenvalues --- 0.06685 0.06914 0.07685 0.07711 0.08121 Eigenvalues --- 0.09426 0.09568 0.09728 0.10546 0.10724 Eigenvalues --- 0.10765 0.11752 0.12963 0.14202 0.16914 Eigenvalues --- 0.20298 0.20810 0.21084 0.22287 0.22649 Eigenvalues --- 0.24870 0.26260 0.26406 0.27257 0.31042 Eigenvalues --- 0.31341 0.31426 0.31434 0.31473 0.31620 Eigenvalues --- 0.32068 0.32368 0.32585 0.32893 0.34681 Eigenvalues --- 0.37586 0.37667 0.52457 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D31 1 -0.70385 -0.57793 0.11335 -0.10801 -0.08861 R17 D2 D67 D13 D35 1 0.08806 0.08567 0.08405 -0.08307 0.08267 RFO step: Lambda0=4.308344163D-04 Lambda=-1.78272774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04218205 RMS(Int)= 0.00256705 Iteration 2 RMS(Cart)= 0.00404654 RMS(Int)= 0.00044442 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00044441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62956 -0.00163 0.00000 -0.01254 -0.01224 2.61732 R2 2.66232 0.00434 0.00000 0.00762 0.00740 2.66972 R3 2.05232 0.00060 0.00000 0.00085 0.00085 2.05317 R4 2.06069 -0.00083 0.00000 -0.00172 -0.00172 2.05897 R5 2.87634 -0.00047 0.00000 -0.00505 -0.00479 2.87155 R6 4.37268 -0.01031 0.00000 0.11893 0.11890 4.49159 R7 2.61840 -0.00228 0.00000 -0.00608 -0.00658 2.61182 R8 2.05963 -0.00094 0.00000 -0.00099 -0.00099 2.05864 R9 2.87081 -0.00048 0.00000 -0.00157 -0.00161 2.86920 R10 4.89585 -0.01123 0.00000 -0.23050 -0.23051 4.66534 R11 2.05352 0.00061 0.00000 0.00005 0.00005 2.05357 R12 2.07387 -0.00032 0.00000 -0.00072 -0.00072 2.07316 R13 2.07355 -0.00055 0.00000 0.00056 0.00056 2.07412 R14 2.94853 0.00137 0.00000 0.00016 0.00045 2.94898 R15 2.07243 -0.00032 0.00000 0.00038 0.00038 2.07281 R16 2.07540 -0.00049 0.00000 -0.00070 -0.00070 2.07469 R17 2.63861 -0.00336 0.00000 -0.03016 -0.03018 2.60843 R18 2.05043 -0.00114 0.00000 -0.00242 -0.00242 2.04801 R19 2.62403 -0.00139 0.00000 0.00714 0.00712 2.63116 R20 2.05253 -0.00114 0.00000 -0.00416 -0.00416 2.04837 R21 2.64092 -0.00083 0.00000 -0.00659 -0.00652 2.63440 R22 2.07052 -0.00034 0.00000 0.00047 0.00047 2.07100 R23 2.07399 -0.00003 0.00000 0.00020 0.00020 2.07418 R24 2.70058 -0.00110 0.00000 -0.00452 -0.00454 2.69604 R25 2.68912 -0.00113 0.00000 0.00273 0.00264 2.69176 A1 2.05821 0.00013 0.00000 0.00503 0.00564 2.06385 A2 2.10422 0.00039 0.00000 -0.00087 -0.00122 2.10300 A3 2.11084 -0.00064 0.00000 -0.00568 -0.00603 2.10481 A4 2.04315 0.00074 0.00000 0.01743 0.01651 2.05966 A5 2.04176 0.00289 0.00000 0.01823 0.01664 2.05840 A6 1.84445 -0.00369 0.00000 -0.04282 -0.04257 1.80188 A7 2.00315 0.00053 0.00000 0.01148 0.01095 2.01410 A8 1.74675 0.00018 0.00000 0.01223 0.01271 1.75945 A9 1.70867 -0.00295 0.00000 -0.04253 -0.04265 1.66603 A10 2.06157 0.00049 0.00000 0.00350 0.00336 2.06493 A11 2.05596 0.00281 0.00000 0.01046 0.01000 2.06596 A12 1.76214 -0.00354 0.00000 0.00303 0.00327 1.76541 A13 2.01412 0.00042 0.00000 0.00167 0.00174 2.01586 A14 1.82276 0.00019 0.00000 -0.03305 -0.03306 1.78971 A15 1.64341 -0.00305 0.00000 0.00331 0.00314 1.64655 A16 2.06500 0.00034 0.00000 0.00202 0.00183 2.06683 A17 2.10733 -0.00070 0.00000 -0.00407 -0.00404 2.10329 A18 2.10210 0.00028 0.00000 0.00008 0.00013 2.10224 A19 1.93058 0.00020 0.00000 0.00045 0.00025 1.93083 A20 1.87288 -0.00053 0.00000 -0.00028 -0.00023 1.87265 A21 1.96037 0.00033 0.00000 0.00352 0.00375 1.96412 A22 1.85184 -0.00009 0.00000 -0.00279 -0.00276 1.84908 A23 1.94174 0.00013 0.00000 -0.00026 -0.00023 1.94151 A24 1.90163 -0.00011 0.00000 -0.00105 -0.00122 1.90041 A25 1.96210 0.00064 0.00000 0.00299 0.00288 1.96498 A26 1.93119 0.00014 0.00000 -0.00091 -0.00076 1.93043 A27 1.87294 -0.00065 0.00000 0.00017 0.00008 1.87302 A28 1.94472 0.00000 0.00000 -0.00107 -0.00106 1.94366 A29 1.89876 -0.00017 0.00000 -0.00007 -0.00002 1.89873 A30 1.84884 -0.00004 0.00000 -0.00130 -0.00132 1.84753 A31 1.77789 0.00180 0.00000 0.05607 0.05598 1.83387 A32 1.78201 -0.00603 0.00000 -0.08008 -0.08054 1.70148 A33 1.86447 -0.00186 0.00000 -0.01446 -0.01476 1.84970 A34 2.14576 0.00189 0.00000 0.01722 0.01799 2.16375 A35 1.90137 0.00062 0.00000 0.00137 0.00154 1.90291 A36 1.95855 0.00220 0.00000 0.01197 0.01041 1.96897 A37 1.90822 0.00103 0.00000 -0.03800 -0.03799 1.87023 A38 1.73007 -0.00544 0.00000 -0.03846 -0.03744 1.69263 A39 1.83950 -0.00139 0.00000 0.00232 0.00238 1.84189 A40 2.12220 0.00199 0.00000 0.03428 0.03230 2.15449 A41 1.88868 0.00065 0.00000 0.01137 0.01114 1.89982 A42 1.95002 0.00213 0.00000 0.01677 0.01563 1.96565 A43 1.94985 -0.00155 0.00000 -0.00646 -0.00647 1.94338 A44 1.91147 0.00037 0.00000 0.00343 0.00346 1.91493 A45 1.91380 0.00030 0.00000 0.00026 0.00030 1.91410 A46 1.90855 0.00021 0.00000 0.00413 0.00414 1.91269 A47 1.92037 0.00023 0.00000 -0.00290 -0.00292 1.91745 A48 1.85749 0.00054 0.00000 0.00202 0.00194 1.85943 A49 1.85076 -0.00063 0.00000 -0.00258 -0.00273 1.84803 A50 1.85048 -0.00089 0.00000 -0.00413 -0.00403 1.84645 D1 -3.08149 0.00124 0.00000 0.03116 0.03172 -3.04978 D2 0.72306 -0.00513 0.00000 -0.04303 -0.04316 0.67990 D3 -1.15570 -0.00058 0.00000 0.02687 0.02723 -1.12847 D4 -0.08931 0.00028 0.00000 0.01926 0.01957 -0.06974 D5 -2.56794 -0.00609 0.00000 -0.05493 -0.05530 -2.62325 D6 1.83648 -0.00153 0.00000 0.01497 0.01509 1.85157 D7 -0.02240 -0.00016 0.00000 0.01585 0.01564 -0.00676 D8 2.97803 -0.00077 0.00000 0.00010 -0.00010 2.97792 D9 -3.01399 0.00071 0.00000 0.02736 0.02736 -2.98662 D10 -0.01356 0.00010 0.00000 0.01161 0.01162 -0.00194 D11 -2.86478 0.00422 0.00000 0.03230 0.03256 -2.83222 D12 1.40577 0.00452 0.00000 0.03554 0.03583 1.44161 D13 -0.68370 0.00480 0.00000 0.03493 0.03526 -0.64845 D14 0.92482 -0.00206 0.00000 -0.04237 -0.04241 0.88242 D15 -1.08781 -0.00176 0.00000 -0.03913 -0.03913 -1.12694 D16 3.10590 -0.00148 0.00000 -0.03974 -0.03971 3.06619 D17 -0.90762 -0.00088 0.00000 -0.03740 -0.03748 -0.94510 D18 -2.92025 -0.00059 0.00000 -0.03416 -0.03421 -2.95446 D19 1.27346 -0.00031 0.00000 -0.03477 -0.03479 1.23868 D20 0.97764 0.00079 0.00000 -0.02707 -0.02617 0.95147 D21 -3.06771 0.00048 0.00000 -0.02748 -0.02589 -3.09360 D22 -1.04895 0.00027 0.00000 -0.02332 -0.02241 -1.07135 D23 3.10690 0.00027 0.00000 -0.01884 -0.01885 3.08806 D24 -0.93845 -0.00004 0.00000 -0.01925 -0.01857 -0.95701 D25 1.08031 -0.00025 0.00000 -0.01509 -0.01508 1.06523 D26 -1.13386 0.00007 0.00000 -0.01532 -0.01596 -1.14983 D27 1.10397 -0.00024 0.00000 -0.01573 -0.01568 1.08829 D28 3.12273 -0.00045 0.00000 -0.01158 -0.01220 3.11053 D29 3.04854 -0.00113 0.00000 -0.00842 -0.00846 3.04008 D30 0.04768 -0.00045 0.00000 0.00763 0.00762 0.05530 D31 -0.68200 0.00553 0.00000 0.01950 0.01943 -0.66257 D32 2.60032 0.00622 0.00000 0.03555 0.03551 2.63583 D33 1.07554 0.00077 0.00000 0.02821 0.02804 1.10358 D34 -1.92532 0.00146 0.00000 0.04426 0.04412 -1.88120 D35 0.64428 -0.00494 0.00000 -0.02372 -0.02364 0.62063 D36 2.83104 -0.00435 0.00000 -0.02358 -0.02345 2.80758 D37 -1.44272 -0.00469 0.00000 -0.02551 -0.02537 -1.46810 D38 -3.07055 0.00154 0.00000 0.00396 0.00392 -3.06663 D39 -0.88379 0.00213 0.00000 0.00410 0.00411 -0.87968 D40 1.12563 0.00179 0.00000 0.00217 0.00219 1.12782 D41 -1.18323 0.00025 0.00000 -0.03130 -0.03141 -1.21464 D42 1.00353 0.00084 0.00000 -0.03117 -0.03122 0.97231 D43 3.01295 0.00051 0.00000 -0.03310 -0.03314 2.97981 D44 -0.95565 -0.00097 0.00000 -0.02594 -0.02634 -0.98199 D45 3.09643 -0.00124 0.00000 -0.03480 -0.03362 3.06281 D46 1.03765 -0.00019 0.00000 -0.00584 -0.00617 1.03148 D47 -3.10354 -0.00006 0.00000 -0.01795 -0.01856 -3.12211 D48 0.94854 -0.00033 0.00000 -0.02680 -0.02585 0.92269 D49 -1.11024 0.00072 0.00000 0.00216 0.00160 -1.10864 D50 1.12766 0.00046 0.00000 -0.01365 -0.01448 1.11319 D51 -1.10344 0.00019 0.00000 -0.02250 -0.02176 -1.12520 D52 3.12097 0.00124 0.00000 0.00646 0.00569 3.12666 D53 0.02006 0.00001 0.00000 -0.00401 -0.00378 0.01628 D54 -2.15929 -0.00067 0.00000 -0.00426 -0.00415 -2.16344 D55 2.09197 -0.00052 0.00000 -0.00202 -0.00193 2.09004 D56 2.19499 0.00063 0.00000 -0.00096 -0.00078 2.19421 D57 0.01564 -0.00005 0.00000 -0.00120 -0.00115 0.01449 D58 -2.01629 0.00010 0.00000 0.00104 0.00107 -2.01522 D59 -2.05260 0.00053 0.00000 -0.00514 -0.00501 -2.05760 D60 2.05124 -0.00014 0.00000 -0.00539 -0.00538 2.04586 D61 0.01931 0.00000 0.00000 -0.00315 -0.00316 0.01616 D62 -0.00083 -0.00017 0.00000 0.01913 0.01957 0.01874 D63 -1.99749 0.00498 0.00000 0.07995 0.08110 -1.91639 D64 1.99421 -0.00093 0.00000 0.00820 0.00854 2.00274 D65 1.97214 -0.00560 0.00000 -0.03131 -0.03121 1.94093 D66 -0.02452 -0.00044 0.00000 0.02951 0.03032 0.00579 D67 -2.31601 -0.00636 0.00000 -0.04224 -0.04225 -2.35826 D68 -1.96664 0.00086 0.00000 0.00906 0.00909 -1.95755 D69 2.31989 0.00601 0.00000 0.06988 0.07061 2.39050 D70 0.02840 0.00009 0.00000 -0.00187 -0.00195 0.02645 D71 -1.71063 -0.00199 0.00000 -0.06748 -0.06732 -1.77795 D72 0.19741 -0.00052 0.00000 -0.00944 -0.00946 0.18794 D73 2.63337 0.00512 0.00000 0.02950 0.03026 2.66363 D74 1.79656 0.00120 0.00000 -0.02405 -0.02407 1.77249 D75 -0.24336 0.00041 0.00000 0.01326 0.01335 -0.23001 D76 -2.62492 -0.00488 0.00000 -0.06033 -0.05973 -2.68466 D77 -2.41239 -0.00016 0.00000 0.01506 0.01509 -2.39730 D78 1.72883 0.00139 0.00000 0.01820 0.01822 1.74704 D79 -0.34490 0.00070 0.00000 0.01831 0.01838 -0.32652 D80 2.42796 0.00017 0.00000 -0.01453 -0.01454 2.41341 D81 -1.70397 -0.00142 0.00000 -0.02441 -0.02439 -1.72835 D82 0.36200 -0.00073 0.00000 -0.01988 -0.01991 0.34209 Item Value Threshold Converged? Maximum Force 0.011226 0.000450 NO RMS Force 0.002446 0.000300 NO Maximum Displacement 0.201055 0.001800 NO RMS Displacement 0.045433 0.001200 NO Predicted change in Energy=-6.328158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153581 0.843089 -0.102027 2 6 0 -1.497279 1.499200 -1.272362 3 6 0 -1.559869 -1.226123 -1.250078 4 6 0 -1.182637 -0.569342 -0.093975 5 1 0 -0.728028 1.392237 0.733318 6 1 0 -1.389853 2.583053 -1.301828 7 1 0 -1.489551 -2.312990 -1.273238 8 1 0 -0.777722 -1.124699 0.747773 9 6 0 -2.644380 0.935338 -2.094119 10 1 0 -2.617752 1.330552 -3.117179 11 1 0 -3.576999 1.307778 -1.651197 12 6 0 -2.671701 -0.624952 -2.091330 13 1 0 -2.644256 -1.026900 -3.111546 14 1 0 -3.624579 -0.961170 -1.662004 15 6 0 0.237233 -0.539499 -2.797301 16 6 0 0.211383 0.840549 -2.787635 17 6 0 2.018447 0.178893 -1.625714 18 1 0 -0.065932 -1.144991 -3.643469 19 1 0 -0.121219 1.437708 -3.628900 20 1 0 3.094852 0.190348 -1.831315 21 1 0 1.817747 0.180683 -0.546609 22 8 0 1.427100 -0.975311 -2.220309 23 8 0 1.401978 1.309519 -2.234498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385025 0.000000 3 C 2.400985 2.726132 0.000000 4 C 1.412753 2.401345 1.382114 0.000000 5 H 1.086489 2.150800 3.388455 2.176895 0.000000 6 H 2.126692 1.089562 3.813319 3.382224 2.449056 7 H 3.383113 3.812198 1.089386 2.127244 4.281926 8 H 2.176148 3.388739 2.147894 1.086700 2.517467 9 C 2.489864 1.519561 2.561344 2.898504 3.446094 10 H 3.387117 2.165006 3.337929 3.848235 4.289661 11 H 2.913558 2.122592 3.263490 3.417819 3.716139 12 C 2.901235 2.561639 1.518315 2.491953 3.978134 13 H 3.843980 3.328564 2.163481 3.383995 4.930227 14 H 3.434344 3.275767 2.122007 2.928366 4.434648 15 C 3.333229 3.080627 2.468790 3.053669 4.138671 16 C 3.012578 2.376846 3.126107 3.344681 3.685643 17 C 3.581136 3.772054 3.862578 3.626709 3.818423 18 H 4.204433 3.829184 2.822543 3.765277 5.102173 19 H 3.722657 2.729578 3.850260 4.201256 4.404456 20 H 4.633108 4.807617 4.900066 4.678930 4.757760 21 H 3.076561 3.640687 3.725891 3.125656 3.096296 22 O 3.801791 3.946365 3.150593 3.390699 4.355889 23 O 3.360933 3.060617 4.021331 3.846062 3.653998 6 7 8 9 10 6 H 0.000000 7 H 4.897141 0.000000 8 H 4.280536 2.450148 0.000000 9 C 2.217324 3.543884 3.975489 0.000000 10 H 2.524281 4.236550 4.934756 1.097067 0.000000 11 H 2.555776 4.196458 4.416781 1.097575 1.752078 12 C 3.543690 2.217257 3.449262 1.560532 2.208908 13 H 4.228518 2.523242 4.288107 2.210325 2.357608 14 H 4.205383 2.556737 3.733412 2.178132 2.895380 15 C 3.825464 2.906858 3.733650 3.312597 3.427878 16 C 2.794262 3.889908 4.164089 2.940295 2.890105 17 C 4.183467 4.317380 3.892474 4.746953 5.004510 18 H 4.597212 3.001485 4.448603 3.657410 3.594034 19 H 2.887302 4.635646 5.113922 2.995708 2.550689 20 H 5.110574 5.253085 4.835067 5.793346 5.965513 21 H 4.078043 4.205308 3.180552 4.782768 5.253920 22 O 4.630420 3.345622 3.700415 4.499273 4.741540 23 O 3.207192 4.733660 4.423851 4.066046 4.115555 11 12 13 14 15 11 H 0.000000 12 C 2.179158 0.000000 13 H 2.907465 1.096885 0.000000 14 H 2.269473 1.097880 1.751150 0.000000 15 C 4.390256 2.994594 2.939267 4.047258 0.000000 16 C 3.982667 3.308279 3.427384 4.384957 1.380324 17 C 5.708244 4.781260 5.040083 5.757152 2.249761 18 H 4.723645 3.077273 2.635269 4.077249 1.083758 19 H 3.983793 3.622657 3.564781 4.679405 2.174716 20 H 6.767177 5.829704 6.004835 6.819487 3.103513 21 H 5.620831 4.815636 5.286458 5.671583 2.842939 22 O 5.529683 4.115769 4.168082 5.082457 1.392349 23 O 5.013029 4.511933 4.753954 5.545274 2.256601 16 17 18 19 20 16 C 0.000000 17 C 2.247961 0.000000 18 H 2.179846 3.188831 0.000000 19 H 1.083951 3.189912 2.583332 0.000000 20 H 3.106718 1.095925 3.880411 3.889772 0.000000 21 H 2.835141 1.097611 3.859560 3.852300 1.811507 22 O 2.257692 1.426682 2.069619 3.194383 2.071587 23 O 1.394062 1.424418 3.188194 2.069038 2.069038 21 22 23 21 H 0.000000 22 O 2.071279 0.000000 23 O 2.072704 2.285012 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 -0.951487 0.638703 1.491457 2 6 0 -1.066525 1.349308 0.308198 3 6 0 -1.171106 -1.372618 0.198753 4 6 0 -1.001725 -0.771900 1.431914 5 1 0 -0.677631 1.143884 2.413550 6 1 0 -0.940035 2.430826 0.346474 7 1 0 -1.113298 -2.458932 0.140929 8 1 0 -0.765126 -1.369844 2.307928 9 6 0 -2.052438 0.844808 -0.732245 10 1 0 -1.833997 1.280628 -1.715047 11 1 0 -3.044777 1.219425 -0.450120 12 6 0 -2.102125 -0.713320 -0.803151 13 1 0 -1.894802 -1.073942 -1.818103 14 1 0 -3.122038 -1.045601 -0.569257 15 6 0 0.887699 -0.663473 -0.964586 16 6 0 0.880263 0.715273 -0.899036 17 6 0 2.435421 -0.032842 0.541497 18 1 0 0.735334 -1.227201 -1.877563 19 1 0 0.715266 1.353358 -1.759602 20 1 0 3.531322 -0.036804 0.535526 21 1 0 2.041303 -0.070519 1.565217 22 8 0 1.946002 -1.148564 -0.200834 23 8 0 1.956575 1.134950 -0.118758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8850651 0.9442328 0.8963053 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.1159405683 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= 225 RedAO= T EigKep= 1.17D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003478 -0.006392 -0.005550 Ang= 1.05 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=329173426. 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) = -500.499611227 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0095 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 0.001241504 0.000887216 -0.002839137 2 6 -0.008267374 0.005376707 0.004311139 3 6 -0.008379125 -0.004897334 0.003911698 4 6 0.001667899 -0.000652828 -0.002511485 5 1 0.003921661 -0.000733197 -0.000971618 6 1 0.001899612 -0.000839446 -0.002057835 7 1 0.002144787 0.000777827 -0.002053560 8 1 0.003918282 0.000552902 -0.001021522 9 6 0.004781804 -0.002172833 -0.004410123 10 1 -0.000127633 -0.000455489 0.000027801 11 1 0.000479113 0.000658980 -0.000525981 12 6 0.005139250 0.001962686 -0.004444877 13 1 -0.000070113 0.000540586 -0.000044799 14 1 0.000435168 -0.000766092 -0.000532841 15 6 0.006730248 -0.003377692 -0.001614901 16 6 0.006154391 0.003198796 -0.002457460 17 6 -0.002979867 0.000155580 -0.001098968 18 1 -0.008560627 -0.002245822 0.005685807 19 1 -0.007776555 0.001824374 0.005241224 20 1 -0.000101790 0.000025166 0.000614089 21 1 0.001694695 0.000018342 0.000351542 22 8 -0.002396439 -0.000201755 0.002517270 23 8 -0.001548892 0.000363324 0.003924538 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560627 RMS 0.003308528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008081568 RMS 0.001884645 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04744 0.00021 0.00194 0.00219 0.00346 Eigenvalues --- 0.01241 0.01432 0.01445 0.01625 0.01967 Eigenvalues --- 0.02064 0.02450 0.02718 0.02804 0.03043 Eigenvalues --- 0.03108 0.03369 0.03671 0.03867 0.04076 Eigenvalues --- 0.04232 0.04515 0.05202 0.05363 0.06100 Eigenvalues --- 0.06683 0.06912 0.07678 0.07699 0.08085 Eigenvalues --- 0.09425 0.09581 0.09729 0.10525 0.10683 Eigenvalues --- 0.10764 0.11726 0.13305 0.14145 0.16883 Eigenvalues --- 0.20289 0.20774 0.21071 0.22268 0.22648 Eigenvalues --- 0.24877 0.26349 0.26399 0.27341 0.31042 Eigenvalues --- 0.31341 0.31426 0.31435 0.31472 0.31619 Eigenvalues --- 0.32068 0.32368 0.32586 0.32886 0.34677 Eigenvalues --- 0.37586 0.37667 0.52437 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D31 1 0.70162 0.57946 -0.11466 0.10849 0.08929 D2 D67 D13 R17 D69 1 -0.08741 -0.08572 0.08465 -0.08367 0.08364 RFO step: Lambda0=1.977904736D-04 Lambda=-1.26126065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.06218783 RMS(Int)= 0.00215950 Iteration 2 RMS(Cart)= 0.00216397 RMS(Int)= 0.00087479 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00087479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61732 -0.00074 0.00000 -0.01089 -0.01041 2.60690 R2 2.66972 0.00260 0.00000 0.01302 0.01315 2.68286 R3 2.05317 0.00042 0.00000 0.00097 0.00097 2.05414 R4 2.05897 -0.00059 0.00000 -0.00256 -0.00256 2.05641 R5 2.87155 -0.00003 0.00000 -0.00919 -0.00892 2.86263 R6 4.49159 -0.00735 0.00000 0.00074 0.00073 4.49232 R7 2.61182 -0.00029 0.00000 -0.00220 -0.00255 2.60926 R8 2.05864 -0.00059 0.00000 -0.00210 -0.00210 2.05654 R9 2.86920 0.00002 0.00000 -0.00659 -0.00662 2.86258 R10 4.66534 -0.00808 0.00000 -0.18884 -0.18907 4.47627 R11 2.05357 0.00039 0.00000 0.00034 0.00034 2.05391 R12 2.07316 -0.00019 0.00000 -0.00018 -0.00018 2.07298 R13 2.07412 -0.00040 0.00000 0.00037 0.00037 2.07449 R14 2.94898 0.00136 0.00000 -0.00205 -0.00176 2.94722 R15 2.07281 -0.00016 0.00000 0.00073 0.00073 2.07354 R16 2.07469 -0.00035 0.00000 -0.00024 -0.00024 2.07445 R17 2.60843 0.00369 0.00000 0.03216 0.03239 2.64083 R18 2.04801 -0.00079 0.00000 -0.00611 -0.00611 2.04190 R19 2.63116 -0.00158 0.00000 -0.00985 -0.00960 2.62155 R20 2.04837 -0.00068 0.00000 -0.00615 -0.00615 2.04222 R21 2.63440 -0.00060 0.00000 -0.00848 -0.00829 2.62611 R22 2.07100 -0.00021 0.00000 0.00091 0.00091 2.07191 R23 2.07418 0.00003 0.00000 0.00013 0.00013 2.07432 R24 2.69604 0.00034 0.00000 0.00081 0.00033 2.69636 R25 2.69176 -0.00010 0.00000 0.00168 0.00110 2.69286 A1 2.06385 0.00041 0.00000 0.00729 0.00725 2.07110 A2 2.10300 0.00016 0.00000 -0.00315 -0.00378 2.09922 A3 2.10481 -0.00067 0.00000 -0.01170 -0.01229 2.09252 A4 2.05966 0.00039 0.00000 0.01705 0.01450 2.07416 A5 2.05840 0.00192 0.00000 0.03802 0.03469 2.09309 A6 1.80188 -0.00248 0.00000 -0.05703 -0.05575 1.74613 A7 2.01410 0.00048 0.00000 0.01135 0.00939 2.02349 A8 1.75945 -0.00023 0.00000 -0.00994 -0.00979 1.74966 A9 1.66603 -0.00215 0.00000 -0.04895 -0.04805 1.61798 A10 2.06493 0.00041 0.00000 0.01211 0.01041 2.07533 A11 2.06596 0.00175 0.00000 0.03209 0.03004 2.09600 A12 1.76541 -0.00240 0.00000 -0.02973 -0.02901 1.73640 A13 2.01586 0.00052 0.00000 0.00699 0.00551 2.02137 A14 1.78971 -0.00039 0.00000 -0.03758 -0.03762 1.75209 A15 1.64655 -0.00207 0.00000 -0.02597 -0.02529 1.62126 A16 2.06683 0.00031 0.00000 0.00447 0.00351 2.07034 A17 2.10329 -0.00059 0.00000 -0.00964 -0.00991 2.09338 A18 2.10224 0.00019 0.00000 -0.00281 -0.00305 2.09918 A19 1.93083 0.00012 0.00000 0.00022 0.00013 1.93096 A20 1.87265 -0.00042 0.00000 -0.00064 -0.00041 1.87224 A21 1.96412 0.00043 0.00000 0.00792 0.00764 1.97176 A22 1.84908 -0.00008 0.00000 -0.00722 -0.00726 1.84182 A23 1.94151 0.00020 0.00000 -0.00156 -0.00125 1.94026 A24 1.90041 -0.00030 0.00000 0.00036 0.00018 1.90059 A25 1.96498 0.00048 0.00000 0.00790 0.00728 1.97226 A26 1.93043 0.00010 0.00000 -0.00024 0.00011 1.93054 A27 1.87302 -0.00042 0.00000 -0.00044 -0.00045 1.87257 A28 1.94366 0.00017 0.00000 -0.00222 -0.00199 1.94168 A29 1.89873 -0.00032 0.00000 0.00085 0.00094 1.89968 A30 1.84753 -0.00007 0.00000 -0.00668 -0.00677 1.84075 A31 1.83387 0.00066 0.00000 0.03138 0.03094 1.86481 A32 1.70148 -0.00467 0.00000 -0.13516 -0.13387 1.56760 A33 1.84970 -0.00056 0.00000 -0.00015 0.00029 1.84999 A34 2.16375 0.00180 0.00000 0.04220 0.04014 2.20389 A35 1.90291 -0.00014 0.00000 -0.00359 -0.00396 1.89895 A36 1.96897 0.00179 0.00000 0.04085 0.03724 2.00621 A37 1.87023 0.00033 0.00000 -0.01888 -0.01885 1.85138 A38 1.69263 -0.00433 0.00000 -0.10174 -0.09959 1.59305 A39 1.84189 -0.00065 0.00000 -0.00172 -0.00157 1.84032 A40 2.15449 0.00177 0.00000 0.04981 0.04513 2.19962 A41 1.89982 0.00004 0.00000 0.00216 0.00152 1.90135 A42 1.96565 0.00176 0.00000 0.04333 0.03989 2.00555 A43 1.94338 -0.00112 0.00000 -0.01346 -0.01348 1.92990 A44 1.91493 0.00000 0.00000 -0.00015 0.00008 1.91500 A45 1.91410 -0.00013 0.00000 0.00031 0.00054 1.91464 A46 1.91269 -0.00016 0.00000 0.00229 0.00228 1.91497 A47 1.91745 -0.00005 0.00000 -0.00023 -0.00026 1.91720 A48 1.85943 0.00157 0.00000 0.01240 0.01181 1.87124 A49 1.84803 -0.00037 0.00000 0.00447 0.00467 1.85270 A50 1.84645 -0.00075 0.00000 0.00279 0.00289 1.84935 D1 -3.04978 0.00085 0.00000 0.03555 0.03624 -3.01354 D2 0.67990 -0.00421 0.00000 -0.08475 -0.08525 0.59464 D3 -1.12847 -0.00087 0.00000 -0.00616 -0.00557 -1.13405 D4 -0.06974 0.00012 0.00000 -0.01813 -0.01773 -0.08747 D5 -2.62325 -0.00495 0.00000 -0.13843 -0.13922 -2.76247 D6 1.85157 -0.00160 0.00000 -0.05984 -0.05954 1.79203 D7 -0.00676 0.00001 0.00000 0.00984 0.00963 0.00287 D8 2.97792 -0.00063 0.00000 -0.04777 -0.04784 2.93008 D9 -2.98662 0.00066 0.00000 0.06275 0.06257 -2.92405 D10 -0.00194 0.00003 0.00000 0.00514 0.00510 0.00316 D11 -2.83222 0.00323 0.00000 0.07047 0.07110 -2.76112 D12 1.44161 0.00351 0.00000 0.07929 0.07988 1.52148 D13 -0.64845 0.00390 0.00000 0.07454 0.07534 -0.57311 D14 0.88242 -0.00166 0.00000 -0.04833 -0.04837 0.83405 D15 -1.12694 -0.00138 0.00000 -0.03950 -0.03959 -1.16653 D16 3.06619 -0.00099 0.00000 -0.04425 -0.04413 3.02206 D17 -0.94510 -0.00039 0.00000 -0.01437 -0.01451 -0.95961 D18 -2.95446 -0.00012 0.00000 -0.00555 -0.00574 -2.96019 D19 1.23868 0.00028 0.00000 -0.01030 -0.01028 1.22840 D20 0.95147 0.00062 0.00000 0.00323 0.00353 0.95500 D21 -3.09360 0.00062 0.00000 0.00169 0.00329 -3.09031 D22 -1.07135 0.00073 0.00000 0.01024 0.01102 -1.06033 D23 3.08806 0.00003 0.00000 -0.00352 -0.00383 3.08422 D24 -0.95701 0.00002 0.00000 -0.00506 -0.00407 -0.96108 D25 1.06523 0.00014 0.00000 0.00349 0.00366 1.06890 D26 -1.14983 -0.00009 0.00000 -0.00668 -0.00764 -1.15746 D27 1.08829 -0.00009 0.00000 -0.00822 -0.00788 1.08042 D28 3.11053 0.00002 0.00000 0.00033 -0.00014 3.11039 D29 3.04008 -0.00089 0.00000 -0.02656 -0.02691 3.01317 D30 0.05530 -0.00018 0.00000 0.03165 0.03139 0.08669 D31 -0.66257 0.00430 0.00000 0.07148 0.07170 -0.59087 D32 2.63583 0.00500 0.00000 0.12969 0.13000 2.76584 D33 1.10358 0.00098 0.00000 0.03326 0.03294 1.13652 D34 -1.88120 0.00169 0.00000 0.09146 0.09124 -1.78996 D35 0.62063 -0.00399 0.00000 -0.07008 -0.07044 0.55019 D36 2.80758 -0.00333 0.00000 -0.06723 -0.06745 2.74013 D37 -1.46810 -0.00360 0.00000 -0.07554 -0.07568 -1.54378 D38 -3.06663 0.00100 0.00000 0.02658 0.02647 -3.04017 D39 -0.87968 0.00166 0.00000 0.02943 0.02946 -0.85023 D40 1.12782 0.00139 0.00000 0.02112 0.02123 1.14905 D41 -1.21464 -0.00040 0.00000 -0.02779 -0.02781 -1.24245 D42 0.97231 0.00026 0.00000 -0.02494 -0.02482 0.94749 D43 2.97981 -0.00001 0.00000 -0.03326 -0.03305 2.94676 D44 -0.98199 -0.00055 0.00000 -0.02078 -0.02051 -1.00250 D45 3.06281 -0.00069 0.00000 -0.01889 -0.01810 3.04471 D46 1.03148 -0.00066 0.00000 -0.01093 -0.01079 1.02069 D47 -3.12211 0.00009 0.00000 -0.00825 -0.00850 -3.13061 D48 0.92269 -0.00006 0.00000 -0.00636 -0.00609 0.91660 D49 -1.10864 -0.00003 0.00000 0.00160 0.00122 -1.10742 D50 1.11319 0.00023 0.00000 -0.00049 -0.00104 1.11215 D51 -1.12520 0.00008 0.00000 0.00140 0.00136 -1.12384 D52 3.12666 0.00011 0.00000 0.00936 0.00868 3.13534 D53 0.01628 -0.00002 0.00000 -0.00155 -0.00122 0.01506 D54 -2.16344 -0.00065 0.00000 -0.00556 -0.00542 -2.16887 D55 2.09004 -0.00046 0.00000 0.00334 0.00338 2.09342 D56 2.19421 0.00061 0.00000 0.00357 0.00383 2.19804 D57 0.01449 -0.00002 0.00000 -0.00043 -0.00037 0.01412 D58 -2.01522 0.00017 0.00000 0.00846 0.00843 -2.00679 D59 -2.05760 0.00044 0.00000 -0.00589 -0.00560 -2.06320 D60 2.04586 -0.00019 0.00000 -0.00990 -0.00980 2.03606 D61 0.01616 0.00000 0.00000 -0.00101 -0.00100 0.01516 D62 0.01874 0.00000 0.00000 0.00621 0.00652 0.02527 D63 -1.91639 0.00446 0.00000 0.12833 0.13031 -1.78608 D64 2.00274 -0.00057 0.00000 -0.00433 -0.00403 1.99871 D65 1.94093 -0.00467 0.00000 -0.12387 -0.12504 1.81589 D66 0.00579 -0.00021 0.00000 -0.00176 -0.00125 0.00455 D67 -2.35826 -0.00524 0.00000 -0.13441 -0.13559 -2.49385 D68 -1.95755 0.00038 0.00000 -0.00744 -0.00743 -1.96498 D69 2.39050 0.00484 0.00000 0.11467 0.11636 2.50686 D70 0.02645 -0.00019 0.00000 -0.01798 -0.01798 0.00846 D71 -1.77795 -0.00091 0.00000 -0.04762 -0.04731 -1.82526 D72 0.18794 -0.00049 0.00000 -0.01320 -0.01330 0.17465 D73 2.66363 0.00407 0.00000 0.09248 0.09343 2.75706 D74 1.77249 0.00090 0.00000 0.02037 0.02018 1.79266 D75 -0.23001 0.00082 0.00000 0.04202 0.04197 -0.18804 D76 -2.68466 -0.00373 0.00000 -0.08068 -0.08073 -2.76538 D77 -2.39730 -0.00014 0.00000 0.02935 0.02949 -2.36781 D78 1.74704 0.00135 0.00000 0.04472 0.04473 1.79177 D79 -0.32652 0.00060 0.00000 0.03671 0.03698 -0.28954 D80 2.41341 0.00003 0.00000 -0.04080 -0.04094 2.37247 D81 -1.72835 -0.00150 0.00000 -0.05757 -0.05756 -1.78592 D82 0.34209 -0.00081 0.00000 -0.04786 -0.04813 0.29396 Item Value Threshold Converged? Maximum Force 0.008082 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.297082 0.001800 NO RMS Displacement 0.062312 0.001200 NO Predicted change in Energy=-8.043262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127580 0.853809 -0.112443 2 6 0 -1.530832 1.521706 -1.250143 3 6 0 -1.550508 -1.221081 -1.259651 4 6 0 -1.139181 -0.565849 -0.115978 5 1 0 -0.623333 1.389452 0.687806 6 1 0 -1.409804 2.602223 -1.295208 7 1 0 -1.447467 -2.303207 -1.311874 8 1 0 -0.646623 -1.114370 0.682662 9 6 0 -2.627937 0.941088 -2.118464 10 1 0 -2.570945 1.346648 -3.136120 11 1 0 -3.585233 1.295036 -1.714222 12 6 0 -2.631527 -0.618440 -2.133080 13 1 0 -2.561967 -1.006712 -3.156999 14 1 0 -3.596708 -0.974382 -1.749945 15 6 0 0.179505 -0.555665 -2.734507 16 6 0 0.176943 0.841609 -2.757525 17 6 0 1.987730 0.168910 -1.608889 18 1 0 -0.223141 -1.208318 -3.495727 19 1 0 -0.232884 1.463706 -3.540432 20 1 0 3.056635 0.163637 -1.852856 21 1 0 1.840371 0.190313 -0.521356 22 8 0 1.363109 -0.991151 -2.156630 23 8 0 1.364778 1.304008 -2.203958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379515 0.000000 3 C 2.408344 2.742874 0.000000 4 C 1.419710 2.407823 1.380762 0.000000 5 H 1.087004 2.143991 3.386314 2.176091 0.000000 6 H 2.129680 1.088207 3.826057 3.391239 2.453914 7 H 3.392302 3.826320 1.088275 2.131576 4.279445 8 H 2.176520 3.386216 2.144988 1.086883 2.503935 9 C 2.506553 1.514839 2.563862 2.914997 3.477732 10 H 3.386564 2.160877 3.340009 3.850825 4.291554 11 H 2.966553 2.118327 3.267657 3.464166 3.814644 12 C 2.917593 2.563461 1.514812 2.509694 4.002733 13 H 3.845558 3.330501 2.160771 3.386220 4.927720 14 H 3.481420 3.278430 2.118533 2.979293 4.513458 15 C 3.251200 3.073119 2.368739 2.931847 4.017494 16 C 2.949303 2.377231 3.079351 3.269693 3.579230 17 C 3.523293 3.786692 3.817483 3.542066 3.685402 18 H 4.064110 3.769050 2.600405 3.560140 4.940700 19 H 3.594935 2.633145 3.761140 4.082567 4.246877 20 H 4.583997 4.822081 4.847174 4.599322 4.636782 21 H 3.068578 3.697127 3.746355 3.100620 2.994970 22 O 3.712965 3.938409 3.057221 3.256777 4.207617 23 O 3.284655 3.056422 3.970728 3.758435 3.510298 6 7 8 9 10 6 H 0.000000 7 H 4.905603 0.000000 8 H 4.278724 2.456188 0.000000 9 C 2.218326 3.545356 3.999603 0.000000 10 H 2.512703 4.232200 4.933834 1.096974 0.000000 11 H 2.572314 4.204674 4.492852 1.097772 1.747352 12 C 3.545040 2.216939 3.480545 1.559601 2.207109 13 H 4.221156 2.515451 4.292217 2.208355 2.353469 14 H 4.216805 2.564550 3.826248 2.177923 2.891514 15 C 3.817034 2.779357 3.559730 3.240604 3.368243 16 C 2.784943 3.823412 4.042153 2.878481 2.819448 17 C 4.190782 4.242660 3.719923 4.707475 4.949851 18 H 4.557487 2.732576 4.200845 3.507114 3.488460 19 H 2.778920 4.542171 4.965095 2.833973 2.375647 20 H 5.119253 5.163808 4.666505 5.743635 5.892023 21 H 4.120655 4.201481 3.055649 4.804186 5.256787 22 O 4.619896 3.214722 3.480773 4.434350 4.679902 23 O 3.195231 4.660100 4.269292 4.010087 4.044831 11 12 13 14 15 11 H 0.000000 12 C 2.178620 0.000000 13 H 2.902881 1.097271 0.000000 14 H 2.269728 1.097753 1.746864 0.000000 15 C 4.317328 2.875336 2.810269 3.924853 0.000000 16 C 3.930400 3.226326 3.328288 4.307376 1.397466 17 C 5.686578 4.715107 4.947573 5.702014 2.249823 18 H 4.554580 2.829326 2.371811 3.805711 1.080526 19 H 3.821221 3.474113 3.416813 4.523873 2.213016 20 H 6.738968 5.748509 5.885507 6.750752 3.093958 21 H 5.663967 4.821785 5.268782 5.694539 2.865833 22 O 5.468863 4.012055 4.050581 4.976491 1.387267 23 O 4.974186 4.435232 4.654786 5.478461 2.268201 16 17 18 19 20 16 C 0.000000 17 C 2.247407 0.000000 18 H 2.215223 3.216344 0.000000 19 H 1.080697 3.215351 2.672416 0.000000 20 H 3.093654 1.096405 3.916403 3.919059 0.000000 21 H 2.862103 1.097680 3.880868 3.877465 1.803581 22 O 2.264304 1.426854 2.087231 3.238584 2.072159 23 O 1.389676 1.425000 3.240669 2.089064 2.070289 21 22 23 21 H 0.000000 22 O 2.073103 0.000000 23 O 2.073079 2.295648 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 -0.871739 0.669374 1.494460 2 6 0 -1.096795 1.365992 0.325215 3 6 0 -1.126161 -1.375642 0.248146 4 6 0 -0.888548 -0.749708 1.455727 5 1 0 -0.491180 1.182843 2.373723 6 1 0 -0.965905 2.446298 0.324329 7 1 0 -1.020921 -2.457059 0.186456 8 1 0 -0.523786 -1.319965 2.306063 9 6 0 -2.053447 0.813629 -0.711343 10 1 0 -1.842594 1.241747 -1.699071 11 1 0 -3.059122 1.165601 -0.447073 12 6 0 -2.061249 -0.745092 -0.763127 13 1 0 -1.840314 -1.110532 -1.773891 14 1 0 -3.074486 -1.102267 -0.537652 15 6 0 0.808459 -0.690128 -0.934324 16 6 0 0.815161 0.707287 -0.924489 17 6 0 2.430115 -0.005119 0.466640 18 1 0 0.522003 -1.322236 -1.762526 19 1 0 0.530133 1.350112 -1.745125 20 1 0 3.523504 -0.013007 0.385759 21 1 0 2.121193 -0.007293 1.519951 22 8 0 1.890044 -1.147643 -0.195837 23 8 0 1.908293 1.147919 -0.188210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8864044 0.9797636 0.9225059 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.6935112171 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= 225 RedAO= T EigKep= 1.10D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.010857 -0.014011 -0.004495 Ang= 2.10 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=329173426. 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) = -500.506723888 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0094 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 0.000688543 -0.003626414 -0.000824827 2 6 -0.002939901 0.001740220 0.001398768 3 6 -0.002372153 -0.000822940 0.002291760 4 6 -0.000094260 0.003101072 -0.001520971 5 1 0.001094230 -0.000300436 -0.000514977 6 1 0.000916774 -0.000150003 -0.000992099 7 1 0.001020846 0.000146316 -0.000789265 8 1 0.001126630 0.000275041 -0.000537881 9 6 0.000756627 -0.001106838 -0.000776131 10 1 0.000054846 -0.000151686 0.000106619 11 1 -0.000276366 0.000117247 -0.000515613 12 6 0.000545272 0.001092985 -0.000470267 13 1 0.000167002 0.000204170 0.000091869 14 1 -0.000262637 -0.000185331 -0.000599115 15 6 0.002721264 0.016355592 -0.002458045 16 6 0.002620449 -0.016221037 -0.001458529 17 6 -0.000593300 -0.000251801 -0.000009392 18 1 -0.002588142 -0.000511493 0.002002733 19 1 -0.002714701 0.000934130 0.002458408 20 1 -0.000019496 -0.000064549 -0.000281878 21 1 0.000738019 0.000022746 0.000148145 22 8 0.000368474 -0.000034216 0.001956245 23 8 -0.000958021 -0.000562775 0.001294444 ------------------------------------------------------------------- Cartesian Forces: Max 0.016355592 RMS 0.003067980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012313419 RMS 0.001280722 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04810 0.00035 0.00206 0.00304 0.00394 Eigenvalues --- 0.01234 0.01433 0.01440 0.01751 0.02046 Eigenvalues --- 0.02048 0.02417 0.02510 0.02700 0.02982 Eigenvalues --- 0.03045 0.03285 0.03601 0.03863 0.04068 Eigenvalues --- 0.04183 0.04513 0.05115 0.05242 0.06033 Eigenvalues --- 0.06676 0.06886 0.07665 0.07693 0.08080 Eigenvalues --- 0.09418 0.09592 0.09715 0.10430 0.10492 Eigenvalues --- 0.10754 0.11646 0.13793 0.14003 0.16782 Eigenvalues --- 0.20260 0.20664 0.21037 0.22206 0.22629 Eigenvalues --- 0.24867 0.26352 0.26384 0.27552 0.31041 Eigenvalues --- 0.31340 0.31424 0.31435 0.31470 0.31618 Eigenvalues --- 0.32068 0.32367 0.32587 0.32891 0.34665 Eigenvalues --- 0.37586 0.37666 0.52445 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.69605 0.56109 -0.12544 0.11776 -0.09891 D69 R17 D31 D2 D13 1 0.09566 -0.09554 0.09422 -0.09406 0.09099 RFO step: Lambda0=6.446487697D-05 Lambda=-3.84382742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04725604 RMS(Int)= 0.00140708 Iteration 2 RMS(Cart)= 0.00175427 RMS(Int)= 0.00050950 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00050949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60690 -0.00030 0.00000 0.00187 0.00155 2.60845 R2 2.68286 -0.00322 0.00000 -0.00322 -0.00383 2.67904 R3 2.05414 -0.00002 0.00000 -0.00036 -0.00036 2.05378 R4 2.05641 -0.00001 0.00000 0.00023 0.00023 2.05665 R5 2.86263 0.00001 0.00000 0.00084 0.00097 2.86360 R6 4.49232 -0.00115 0.00000 -0.10336 -0.10314 4.38917 R7 2.60926 -0.00126 0.00000 -0.00357 -0.00383 2.60543 R8 2.05654 -0.00001 0.00000 0.00039 0.00039 2.05693 R9 2.86258 0.00012 0.00000 0.00052 0.00058 2.86316 R10 4.47627 -0.00076 0.00000 -0.09689 -0.09689 4.37938 R11 2.05391 -0.00002 0.00000 -0.00026 -0.00026 2.05365 R12 2.07298 -0.00015 0.00000 0.00054 0.00054 2.07352 R13 2.07449 0.00009 0.00000 0.00030 0.00030 2.07479 R14 2.94722 -0.00164 0.00000 -0.00439 -0.00415 2.94307 R15 2.07354 -0.00015 0.00000 0.00055 0.00055 2.07410 R16 2.07445 0.00008 0.00000 0.00009 0.00009 2.07454 R17 2.64083 -0.01231 0.00000 -0.10029 -0.09997 2.54086 R18 2.04190 -0.00014 0.00000 -0.00294 -0.00294 2.03896 R19 2.62155 0.00168 0.00000 0.01624 0.01638 2.63793 R20 2.04222 -0.00021 0.00000 -0.00253 -0.00253 2.03970 R21 2.62611 0.00050 0.00000 0.01068 0.01052 2.63663 R22 2.07191 0.00004 0.00000 0.00301 0.00301 2.07492 R23 2.07432 0.00005 0.00000 0.00083 0.00083 2.07515 R24 2.69636 -0.00213 0.00000 -0.00517 -0.00504 2.69133 R25 2.69286 -0.00159 0.00000 -0.00062 -0.00070 2.69216 A1 2.07110 -0.00011 0.00000 -0.00022 -0.00027 2.07083 A2 2.09922 0.00014 0.00000 -0.00219 -0.00229 2.09693 A3 2.09252 -0.00014 0.00000 -0.00247 -0.00266 2.08986 A4 2.07416 0.00031 0.00000 0.00310 0.00212 2.07628 A5 2.09309 0.00092 0.00000 0.01103 0.01092 2.10401 A6 1.74613 -0.00193 0.00000 -0.04876 -0.04848 1.69765 A7 2.02349 -0.00053 0.00000 0.00614 0.00608 2.02957 A8 1.74966 0.00029 0.00000 -0.00193 -0.00173 1.74793 A9 1.61798 0.00015 0.00000 0.00785 0.00741 1.62539 A10 2.07533 0.00019 0.00000 0.00274 0.00186 2.07719 A11 2.09600 0.00095 0.00000 0.01212 0.01204 2.10804 A12 1.73640 -0.00162 0.00000 -0.03439 -0.03450 1.70190 A13 2.02137 -0.00050 0.00000 0.00413 0.00408 2.02545 A14 1.75209 0.00014 0.00000 -0.00658 -0.00622 1.74586 A15 1.62126 0.00012 0.00000 -0.00010 -0.00024 1.62102 A16 2.07034 0.00006 0.00000 0.00165 0.00166 2.07200 A17 2.09338 -0.00020 0.00000 -0.00214 -0.00236 2.09102 A18 2.09918 0.00002 0.00000 -0.00421 -0.00434 2.09484 A19 1.93096 0.00011 0.00000 -0.00446 -0.00443 1.92653 A20 1.87224 0.00049 0.00000 0.00872 0.00878 1.88102 A21 1.97176 -0.00058 0.00000 0.00114 0.00093 1.97269 A22 1.84182 -0.00022 0.00000 -0.00531 -0.00532 1.83650 A23 1.94026 -0.00009 0.00000 -0.00448 -0.00449 1.93577 A24 1.90059 0.00035 0.00000 0.00466 0.00474 1.90534 A25 1.97226 -0.00036 0.00000 0.00005 -0.00023 1.97203 A26 1.93054 0.00000 0.00000 -0.00420 -0.00409 1.92645 A27 1.87257 0.00044 0.00000 0.00864 0.00866 1.88123 A28 1.94168 -0.00017 0.00000 -0.00508 -0.00510 1.93658 A29 1.89968 0.00033 0.00000 0.00593 0.00607 1.90574 A30 1.84075 -0.00018 0.00000 -0.00491 -0.00492 1.83583 A31 1.86481 0.00072 0.00000 0.00973 0.00985 1.87466 A32 1.56760 -0.00152 0.00000 -0.06400 -0.06368 1.50392 A33 1.84999 -0.00110 0.00000 -0.01571 -0.01571 1.83428 A34 2.20389 0.00012 0.00000 0.02824 0.02745 2.23134 A35 1.89895 0.00117 0.00000 0.01881 0.01823 1.91719 A36 2.00621 -0.00021 0.00000 -0.00397 -0.00559 2.00062 A37 1.85138 0.00133 0.00000 0.02714 0.02734 1.87873 A38 1.59305 -0.00207 0.00000 -0.08029 -0.08047 1.51258 A39 1.84032 -0.00104 0.00000 -0.02335 -0.02319 1.81713 A40 2.19962 0.00040 0.00000 0.03541 0.03521 2.23483 A41 1.90135 0.00072 0.00000 0.01657 0.01573 1.91708 A42 2.00555 -0.00007 0.00000 -0.00463 -0.00710 1.99845 A43 1.92990 -0.00027 0.00000 -0.00853 -0.00855 1.92134 A44 1.91500 0.00054 0.00000 -0.00020 -0.00013 1.91488 A45 1.91464 0.00072 0.00000 0.00179 0.00203 1.91667 A46 1.91497 0.00077 0.00000 0.00519 0.00589 1.92086 A47 1.91720 0.00065 0.00000 0.00171 0.00224 1.91944 A48 1.87124 -0.00246 0.00000 0.00035 -0.00121 1.87003 A49 1.85270 0.00001 0.00000 -0.00268 -0.00418 1.84852 A50 1.84935 0.00065 0.00000 0.00315 0.00085 1.85019 D1 -3.01354 0.00082 0.00000 0.02634 0.02659 -2.98695 D2 0.59464 -0.00069 0.00000 -0.02329 -0.02324 0.57140 D3 -1.13405 0.00005 0.00000 -0.00579 -0.00496 -1.13901 D4 -0.08747 0.00024 0.00000 0.00057 0.00056 -0.08691 D5 -2.76247 -0.00128 0.00000 -0.04906 -0.04928 -2.81175 D6 1.79203 -0.00053 0.00000 -0.03156 -0.03099 1.76103 D7 0.00287 0.00008 0.00000 -0.00190 -0.00183 0.00105 D8 2.93008 -0.00053 0.00000 -0.02694 -0.02720 2.90288 D9 -2.92405 0.00062 0.00000 0.02373 0.02405 -2.90000 D10 0.00316 0.00001 0.00000 -0.00130 -0.00132 0.00184 D11 -2.76112 0.00128 0.00000 0.03257 0.03263 -2.72849 D12 1.52148 0.00122 0.00000 0.03631 0.03637 1.55785 D13 -0.57311 0.00081 0.00000 0.02399 0.02393 -0.54918 D14 0.83405 -0.00039 0.00000 -0.01484 -0.01485 0.81919 D15 -1.16653 -0.00046 0.00000 -0.01109 -0.01112 -1.17765 D16 3.02206 -0.00087 0.00000 -0.02342 -0.02356 2.99850 D17 -0.95961 -0.00071 0.00000 -0.01764 -0.01772 -0.97733 D18 -2.96019 -0.00077 0.00000 -0.01390 -0.01399 -2.97418 D19 1.22840 -0.00118 0.00000 -0.02623 -0.02642 1.20198 D20 0.95500 0.00039 0.00000 0.03616 0.03619 0.99119 D21 -3.09031 0.00036 0.00000 0.05017 0.04973 -3.04058 D22 -1.06033 -0.00054 0.00000 0.01592 0.01708 -1.04325 D23 3.08422 0.00018 0.00000 0.02305 0.02314 3.10736 D24 -0.96108 0.00015 0.00000 0.03707 0.03668 -0.92440 D25 1.06890 -0.00075 0.00000 0.00281 0.00403 1.07292 D26 -1.15746 -0.00029 0.00000 0.03086 0.03082 -1.12664 D27 1.08042 -0.00031 0.00000 0.04487 0.04436 1.12477 D28 3.11039 -0.00122 0.00000 0.01061 0.01171 3.12210 D29 3.01317 -0.00079 0.00000 -0.02233 -0.02273 2.99044 D30 0.08669 -0.00015 0.00000 0.00253 0.00245 0.08914 D31 -0.59087 0.00060 0.00000 0.02435 0.02422 -0.56665 D32 2.76584 0.00124 0.00000 0.04920 0.04940 2.81524 D33 1.13652 0.00000 0.00000 0.00631 0.00555 1.14207 D34 -1.78996 0.00064 0.00000 0.03116 0.03073 -1.75923 D35 0.55019 -0.00064 0.00000 -0.02069 -0.02073 0.52946 D36 2.74013 -0.00115 0.00000 -0.03071 -0.03087 2.70926 D37 -1.54378 -0.00112 0.00000 -0.03389 -0.03402 -1.57780 D38 -3.04017 0.00087 0.00000 0.02416 0.02425 -3.01592 D39 -0.85023 0.00036 0.00000 0.01415 0.01411 -0.83611 D40 1.14905 0.00039 0.00000 0.01097 0.01096 1.16001 D41 -1.24245 0.00101 0.00000 0.01740 0.01779 -1.22466 D42 0.94749 0.00050 0.00000 0.00738 0.00766 0.95515 D43 2.94676 0.00053 0.00000 0.00421 0.00450 2.95127 D44 -1.00250 -0.00051 0.00000 0.01349 0.01324 -0.98926 D45 3.04471 -0.00022 0.00000 0.00545 0.00528 3.04999 D46 1.02069 0.00064 0.00000 0.03206 0.03110 1.05179 D47 -3.13061 -0.00023 0.00000 0.02363 0.02353 -3.10707 D48 0.91660 0.00005 0.00000 0.01559 0.01558 0.93217 D49 -1.10742 0.00091 0.00000 0.04220 0.04139 -1.06602 D50 1.11215 0.00023 0.00000 0.02040 0.02033 1.13247 D51 -1.12384 0.00052 0.00000 0.01236 0.01237 -1.11147 D52 3.13534 0.00138 0.00000 0.03897 0.03819 -3.10966 D53 0.01506 -0.00003 0.00000 -0.00218 -0.00212 0.01294 D54 -2.16887 0.00039 0.00000 0.00740 0.00751 -2.16136 D55 2.09342 0.00051 0.00000 0.01270 0.01277 2.10619 D56 2.19804 -0.00041 0.00000 -0.01078 -0.01082 2.18722 D57 0.01412 0.00001 0.00000 -0.00120 -0.00119 0.01293 D58 -2.00679 0.00013 0.00000 0.00410 0.00407 -2.00271 D59 -2.06320 -0.00052 0.00000 -0.01699 -0.01700 -2.08021 D60 2.03606 -0.00009 0.00000 -0.00741 -0.00738 2.02868 D61 0.01516 0.00003 0.00000 -0.00211 -0.00211 0.01305 D62 0.02527 -0.00006 0.00000 -0.02632 -0.02672 -0.00145 D63 -1.78608 0.00140 0.00000 0.04097 0.04161 -1.74447 D64 1.99871 -0.00027 0.00000 -0.03217 -0.03222 1.96649 D65 1.81589 -0.00144 0.00000 -0.08993 -0.09097 1.72492 D66 0.00455 0.00002 0.00000 -0.02264 -0.02264 -0.01809 D67 -2.49385 -0.00165 0.00000 -0.09579 -0.09647 -2.59032 D68 -1.96498 0.00029 0.00000 -0.02210 -0.02246 -1.98745 D69 2.50686 0.00176 0.00000 0.04519 0.04587 2.55273 D70 0.00846 0.00008 0.00000 -0.02796 -0.02796 -0.01950 D71 -1.82526 -0.00083 0.00000 -0.05237 -0.05250 -1.87777 D72 0.17465 -0.00001 0.00000 -0.04020 -0.04062 0.13403 D73 2.75706 0.00156 0.00000 0.03102 0.03002 2.78709 D74 1.79266 0.00121 0.00000 0.11135 0.11154 1.90420 D75 -0.18804 -0.00013 0.00000 0.08425 0.08473 -0.10332 D76 -2.76538 -0.00175 0.00000 0.00483 0.00588 -2.75951 D77 -2.36781 0.00086 0.00000 0.09348 0.09371 -2.27410 D78 1.79177 0.00035 0.00000 0.10086 0.10063 1.89241 D79 -0.28954 0.00059 0.00000 0.09572 0.09536 -0.19418 D80 2.37247 -0.00081 0.00000 -0.11059 -0.11057 2.26190 D81 -1.78592 -0.00026 0.00000 -0.11894 -0.11845 -1.90436 D82 0.29396 -0.00042 0.00000 -0.11155 -0.11083 0.18313 Item Value Threshold Converged? Maximum Force 0.012313 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.205867 0.001800 NO RMS Displacement 0.047194 0.001200 NO Predicted change in Energy=-2.278801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111055 0.866600 -0.142250 2 6 0 -1.545653 1.528310 -1.272996 3 6 0 -1.545063 -1.213634 -1.270659 4 6 0 -1.111764 -0.551086 -0.141857 5 1 0 -0.571897 1.405679 0.632258 6 1 0 -1.412314 2.606568 -1.336576 7 1 0 -1.415667 -2.292663 -1.331835 8 1 0 -0.574962 -1.091332 0.633376 9 6 0 -2.636301 0.934628 -2.141512 10 1 0 -2.569941 1.330972 -3.162536 11 1 0 -3.601485 1.289328 -1.756723 12 6 0 -2.629629 -0.622748 -2.148240 13 1 0 -2.546697 -1.010553 -3.171654 14 1 0 -3.596389 -0.989357 -1.779267 15 6 0 0.146898 -0.522770 -2.695658 16 6 0 0.148412 0.821795 -2.696260 17 6 0 1.989928 0.145876 -1.589661 18 1 0 -0.295181 -1.184600 -3.424165 19 1 0 -0.277912 1.487153 -3.431492 20 1 0 3.036669 0.152088 -1.921168 21 1 0 1.941844 0.136183 -0.492637 22 8 0 1.325498 -0.997764 -2.117807 23 8 0 1.316061 1.294298 -2.096223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380334 0.000000 3 C 2.406043 2.741945 0.000000 4 C 1.417686 2.406579 1.378736 0.000000 5 H 1.086812 2.143183 3.380672 2.172473 0.000000 6 H 2.131821 1.088330 3.823076 3.389463 2.454535 7 H 3.389520 3.823636 1.088480 2.131079 4.271690 8 H 2.173129 3.382162 2.140422 1.086742 2.497013 9 C 2.515562 1.515352 2.562072 2.920647 3.489621 10 H 3.386166 2.158349 3.332356 3.846157 4.289315 11 H 2.997910 2.125453 3.275660 3.491937 3.859945 12 C 2.923734 2.562831 1.515116 2.516867 4.009980 13 H 3.842142 3.324577 2.158308 3.383757 4.920137 14 H 3.507319 3.286408 2.125305 3.007749 4.549637 15 C 3.167442 3.015896 2.317466 2.847268 3.912877 16 C 2.848023 2.322650 3.007186 3.161933 3.455256 17 C 3.497219 3.809427 3.800815 3.493192 3.617592 18 H 3.955255 3.681181 2.490107 3.441177 4.820859 19 H 3.449395 2.503591 3.683629 3.958715 4.075184 20 H 4.569321 4.828229 4.825000 4.568359 4.594912 21 H 3.158556 3.835312 3.819142 3.149589 3.032474 22 O 3.649037 3.916410 3.000730 3.169250 4.115762 23 O 3.145127 2.986950 3.893238 3.622060 3.319848 6 7 8 9 10 6 H 0.000000 7 H 4.899234 0.000000 8 H 4.272743 2.451946 0.000000 9 C 2.222937 3.544140 4.006699 0.000000 10 H 2.510254 4.220728 4.925084 1.097262 0.000000 11 H 2.589231 4.217700 4.532103 1.097932 1.744170 12 C 3.545297 2.220098 3.489787 1.557404 2.202131 13 H 4.211638 2.511567 4.286317 2.202941 2.341658 14 H 4.230465 2.579602 3.867850 2.180529 2.889803 15 C 3.751133 2.726563 3.453522 3.190186 3.321980 16 C 2.733134 3.742706 3.907659 2.841673 2.804660 17 C 4.206460 4.196549 3.612649 4.725322 4.966971 18 H 4.469784 2.619377 4.068245 3.408397 3.401630 19 H 2.632229 4.471024 4.822859 2.744327 2.313034 20 H 5.114652 5.113455 4.595178 5.730926 5.862154 21 H 4.250342 4.228053 3.018114 4.931097 5.376996 22 O 4.593163 3.131853 3.345072 4.408010 4.657137 23 O 3.121401 4.573064 4.088753 3.968952 4.029812 11 12 13 14 15 11 H 0.000000 12 C 2.180327 0.000000 13 H 2.898976 1.097564 0.000000 14 H 2.278803 1.097802 1.743859 0.000000 15 C 4.267983 2.831743 2.778481 3.881968 0.000000 16 C 3.893976 3.178765 3.293495 4.259658 1.344566 17 C 5.709580 4.716260 4.941761 5.703652 2.251017 18 H 4.453351 2.719064 2.272306 3.693478 1.078970 19 H 3.726946 3.410131 3.384292 4.458166 2.182133 20 H 6.736873 5.723537 5.838615 6.732050 3.066928 21 H 5.801393 4.920911 5.351554 5.796058 2.917079 22 O 5.443927 3.972983 4.013061 4.933524 1.395933 23 O 4.929254 4.387053 4.624909 5.426574 2.242320 16 17 18 19 20 16 C 0.000000 17 C 2.252246 0.000000 18 H 2.179964 3.218276 0.000000 19 H 1.079360 3.214726 2.671819 0.000000 20 H 3.064524 1.097999 3.891911 3.879423 0.000000 21 H 2.922741 1.098120 3.916964 3.922920 1.799887 22 O 2.242975 1.424190 2.089996 3.235970 2.070974 23 O 1.395244 1.424632 3.241060 2.088273 2.072626 21 22 23 21 H 0.000000 22 O 2.075305 0.000000 23 O 2.074686 2.292182 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 -0.790690 0.735781 1.459180 2 6 0 -1.098882 1.375120 0.275294 3 6 0 -1.084970 -1.366317 0.326206 4 6 0 -0.784414 -0.681664 1.484579 5 1 0 -0.344561 1.291683 2.279607 6 1 0 -0.964593 2.453035 0.207997 7 1 0 -0.944180 -2.445311 0.299033 8 1 0 -0.335359 -1.204908 2.324564 9 6 0 -2.082185 0.759212 -0.699419 10 1 0 -1.903593 1.138561 -1.713412 11 1 0 -3.086209 1.113736 -0.431643 12 6 0 -2.067082 -0.797969 -0.677794 13 1 0 -1.867869 -1.202563 -1.678426 14 1 0 -3.067322 -1.164914 -0.413144 15 6 0 0.752817 -0.688144 -0.912046 16 6 0 0.747726 0.656194 -0.936269 17 6 0 2.456707 0.011958 0.381667 18 1 0 0.398596 -1.365324 -1.673710 19 1 0 0.403339 1.305973 -1.726335 20 1 0 3.534001 0.019757 0.169589 21 1 0 2.285827 0.020616 1.466376 22 8 0 1.861440 -1.145073 -0.197342 23 8 0 1.838281 1.146903 -0.217518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9240583 1.0053869 0.9400425 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7913322225 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= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.019762 -0.015172 -0.004309 Ang= 2.90 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=329173426. 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) = -500.506733614 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0091 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 -0.001432871 -0.000759626 -0.000842448 2 6 -0.002585723 -0.000761859 0.004718801 3 6 -0.002897048 -0.000623800 0.003278521 4 6 -0.001176558 0.001475602 0.000383409 5 1 0.000237056 -0.000078356 -0.000233524 6 1 0.000121155 -0.000238808 -0.000618811 7 1 0.000307516 0.000261528 -0.000440728 8 1 0.000243868 0.000165690 -0.000044881 9 6 0.000176367 0.000496998 0.000080529 10 1 0.000099564 0.000129181 -0.000004919 11 1 0.000074874 -0.000099289 0.000045954 12 6 0.000002850 -0.000211509 0.000351240 13 1 0.000056333 -0.000087340 0.000121265 14 1 0.000022868 0.000139276 0.000055113 15 6 0.005657343 -0.032141480 -0.004768120 16 6 0.005236867 0.032843180 -0.003292468 17 6 0.000231103 0.000003209 -0.000126438 18 1 -0.000255952 0.000342886 -0.000290196 19 1 -0.001154787 -0.000613696 0.000212893 20 1 0.000185038 -0.000030898 -0.000434508 21 1 0.000233997 0.000040972 0.000028846 22 8 -0.002418715 0.000640440 0.001501369 23 8 -0.000965144 -0.000892302 0.000319101 ------------------------------------------------------------------- Cartesian Forces: Max 0.032843180 RMS 0.005742226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024691719 RMS 0.002335915 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 --- -0.04745 -0.01161 0.00092 0.00216 0.00405 Eigenvalues --- 0.01232 0.01426 0.01446 0.01764 0.02015 Eigenvalues --- 0.02040 0.02400 0.02618 0.02680 0.02940 Eigenvalues --- 0.03004 0.03300 0.03564 0.03860 0.04077 Eigenvalues --- 0.04144 0.04503 0.05034 0.05489 0.05986 Eigenvalues --- 0.06674 0.06882 0.07646 0.07691 0.08045 Eigenvalues --- 0.09406 0.09636 0.09730 0.10375 0.10391 Eigenvalues --- 0.10743 0.11606 0.13903 0.16304 0.16733 Eigenvalues --- 0.20369 0.20615 0.20923 0.22179 0.22626 Eigenvalues --- 0.24987 0.26271 0.26438 0.29476 0.31041 Eigenvalues --- 0.31337 0.31425 0.31445 0.31500 0.31616 Eigenvalues --- 0.32068 0.32376 0.32596 0.33002 0.34614 Eigenvalues --- 0.37589 0.37666 0.52402 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 -0.67953 -0.54471 0.13429 -0.12651 0.11993 R17 D69 D31 D2 D13 1 0.11436 -0.10403 -0.09963 0.09916 -0.09629 RFO step: Lambda0=1.308247734D-04 Lambda=-1.34559713D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07237184 RMS(Int)= 0.00742995 Iteration 2 RMS(Cart)= 0.00967562 RMS(Int)= 0.00151618 Iteration 3 RMS(Cart)= 0.00014108 RMS(Int)= 0.00151148 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00151148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60845 -0.00103 0.00000 0.00522 0.00455 2.61300 R2 2.67904 -0.00063 0.00000 -0.01954 -0.02006 2.65898 R3 2.05378 -0.00009 0.00000 -0.00063 -0.00063 2.05315 R4 2.05665 -0.00019 0.00000 -0.00083 -0.00083 2.05581 R5 2.86360 0.00029 0.00000 -0.00047 0.00042 2.86402 R6 4.38917 0.00363 0.00000 -0.14574 -0.14655 4.24262 R7 2.60543 0.00034 0.00000 0.01281 0.01298 2.61842 R8 2.05693 -0.00020 0.00000 -0.00152 -0.00152 2.05541 R9 2.86316 0.00047 0.00000 -0.00253 -0.00235 2.86080 R10 4.37938 0.00383 0.00000 -0.02080 -0.02045 4.35893 R11 2.05365 0.00001 0.00000 0.00017 0.00017 2.05382 R12 2.07352 0.00006 0.00000 0.00114 0.00114 2.07467 R13 2.07479 -0.00008 0.00000 -0.00020 -0.00020 2.07459 R14 2.94307 0.00218 0.00000 0.00211 0.00348 2.94655 R15 2.07410 -0.00008 0.00000 -0.00023 -0.00023 2.07387 R16 2.07454 -0.00005 0.00000 0.00052 0.00052 2.07506 R17 2.54086 0.02469 0.00000 0.20181 0.20078 2.74164 R18 2.03896 0.00009 0.00000 0.00029 0.00029 2.03924 R19 2.63793 -0.00276 0.00000 -0.03670 -0.03657 2.60136 R20 2.03970 -0.00007 0.00000 0.00019 0.00019 2.03988 R21 2.63663 -0.00210 0.00000 -0.02891 -0.02910 2.60753 R22 2.07492 0.00031 0.00000 0.00609 0.00609 2.08100 R23 2.07515 0.00002 0.00000 0.00003 0.00003 2.07517 R24 2.69133 0.00308 0.00000 0.00380 0.00399 2.69532 R25 2.69216 0.00313 0.00000 0.00465 0.00463 2.69680 A1 2.07083 0.00139 0.00000 -0.00420 -0.00427 2.06656 A2 2.09693 -0.00072 0.00000 0.00000 -0.00005 2.09688 A3 2.08986 -0.00054 0.00000 0.00146 0.00139 2.09126 A4 2.07628 0.00037 0.00000 -0.00253 -0.00311 2.07317 A5 2.10401 -0.00137 0.00000 0.00383 0.00358 2.10760 A6 1.69765 0.00187 0.00000 -0.00388 -0.00486 1.69279 A7 2.02957 0.00082 0.00000 -0.00013 0.00078 2.03035 A8 1.74793 -0.00195 0.00000 -0.04153 -0.04105 1.70688 A9 1.62539 0.00039 0.00000 0.04279 0.04274 1.66813 A10 2.07719 0.00048 0.00000 -0.00354 -0.00436 2.07284 A11 2.10804 -0.00169 0.00000 0.00202 0.00173 2.10977 A12 1.70190 0.00181 0.00000 0.00038 0.00178 1.70367 A13 2.02545 0.00104 0.00000 0.00806 0.00903 2.03448 A14 1.74586 -0.00192 0.00000 -0.02816 -0.02805 1.71781 A15 1.62102 0.00040 0.00000 0.01155 0.00995 1.63097 A16 2.07200 0.00102 0.00000 0.00111 0.00195 2.07395 A17 2.09102 -0.00052 0.00000 -0.00153 -0.00208 2.08894 A18 2.09484 -0.00038 0.00000 -0.00228 -0.00265 2.09219 A19 1.92653 -0.00024 0.00000 -0.00332 -0.00318 1.92336 A20 1.88102 -0.00011 0.00000 0.00635 0.00606 1.88708 A21 1.97269 0.00039 0.00000 -0.00150 -0.00126 1.97143 A22 1.83650 0.00010 0.00000 -0.00315 -0.00311 1.83339 A23 1.93577 0.00079 0.00000 0.00213 0.00194 1.93771 A24 1.90534 -0.00100 0.00000 -0.00045 -0.00041 1.90493 A25 1.97203 0.00039 0.00000 -0.00563 -0.00617 1.96586 A26 1.92645 -0.00031 0.00000 -0.00270 -0.00278 1.92366 A27 1.88123 -0.00001 0.00000 0.01120 0.01159 1.89282 A28 1.93658 0.00078 0.00000 -0.00215 -0.00181 1.93476 A29 1.90574 -0.00102 0.00000 0.00233 0.00230 1.90804 A30 1.83583 0.00010 0.00000 -0.00229 -0.00237 1.83346 A31 1.87466 -0.00277 0.00000 -0.04172 -0.04220 1.83246 A32 1.50392 0.00094 0.00000 -0.00042 -0.00042 1.50350 A33 1.83428 0.00214 0.00000 0.00856 0.00927 1.84355 A34 2.23134 0.00084 0.00000 0.00301 0.00257 2.23392 A35 1.91719 -0.00204 0.00000 -0.02103 -0.02331 1.89388 A36 2.00062 0.00140 0.00000 0.04116 0.04247 2.04309 A37 1.87873 -0.00259 0.00000 0.00115 0.00017 1.87890 A38 1.51258 0.00076 0.00000 -0.04594 -0.04582 1.46676 A39 1.81713 0.00263 0.00000 0.02910 0.03199 1.84911 A40 2.23483 0.00064 0.00000 0.00373 0.00377 2.23860 A41 1.91708 -0.00237 0.00000 -0.03339 -0.03583 1.88124 A42 1.99845 0.00170 0.00000 0.04451 0.04604 2.04448 A43 1.92134 0.00013 0.00000 -0.01190 -0.01205 1.90929 A44 1.91488 -0.00102 0.00000 -0.00929 -0.00644 1.90844 A45 1.91667 -0.00088 0.00000 -0.00588 -0.00366 1.91300 A46 1.92086 -0.00122 0.00000 0.00295 0.00358 1.92444 A47 1.91944 -0.00138 0.00000 0.00105 0.00233 1.92177 A48 1.87003 0.00445 0.00000 0.02391 0.01670 1.88673 A49 1.84852 0.00017 0.00000 0.03930 0.03002 1.87854 A50 1.85019 0.00004 0.00000 0.04268 0.03269 1.88289 D1 -2.98695 -0.00053 0.00000 0.01218 0.01278 -2.97417 D2 0.57140 -0.00026 0.00000 0.00905 0.00922 0.58062 D3 -1.13901 -0.00158 0.00000 -0.03989 -0.03916 -1.17817 D4 -0.08691 -0.00002 0.00000 -0.00036 -0.00024 -0.08715 D5 -2.81175 0.00024 0.00000 -0.00350 -0.00380 -2.81555 D6 1.76103 -0.00107 0.00000 -0.05244 -0.05219 1.70885 D7 0.00105 0.00004 0.00000 -0.00728 -0.00766 -0.00662 D8 2.90288 0.00051 0.00000 -0.02010 -0.02062 2.88226 D9 -2.90000 -0.00044 0.00000 0.00542 0.00552 -2.89448 D10 0.00184 0.00004 0.00000 -0.00740 -0.00744 -0.00561 D11 -2.72849 -0.00060 0.00000 -0.00133 -0.00114 -2.72963 D12 1.55785 -0.00054 0.00000 0.00063 0.00086 1.55871 D13 -0.54918 0.00055 0.00000 -0.00222 -0.00199 -0.55117 D14 0.81919 -0.00026 0.00000 -0.00379 -0.00371 0.81548 D15 -1.17765 -0.00019 0.00000 -0.00184 -0.00171 -1.17936 D16 2.99850 0.00089 0.00000 -0.00469 -0.00456 2.99394 D17 -0.97733 0.00160 0.00000 0.02085 0.02024 -0.95709 D18 -2.97418 0.00167 0.00000 0.02281 0.02225 -2.95193 D19 1.20198 0.00275 0.00000 0.01996 0.01940 1.22137 D20 0.99119 -0.00106 0.00000 0.06817 0.06770 1.05889 D21 -3.04058 -0.00057 0.00000 0.05572 0.05604 -2.98454 D22 -1.04325 0.00151 0.00000 0.09166 0.09311 -0.95014 D23 3.10736 -0.00063 0.00000 0.05370 0.05336 -3.12246 D24 -0.92440 -0.00015 0.00000 0.04125 0.04170 -0.88271 D25 1.07292 0.00194 0.00000 0.07719 0.07877 1.15169 D26 -1.12664 0.00000 0.00000 0.05700 0.05657 -1.07008 D27 1.12477 0.00049 0.00000 0.04455 0.04490 1.16968 D28 3.12210 0.00257 0.00000 0.08049 0.08197 -3.07911 D29 2.99044 0.00049 0.00000 -0.02162 -0.02177 2.96867 D30 0.08914 0.00004 0.00000 -0.00887 -0.00886 0.08028 D31 -0.56665 0.00027 0.00000 -0.00189 -0.00186 -0.56852 D32 2.81524 -0.00019 0.00000 0.01085 0.01104 2.82628 D33 1.14207 0.00150 0.00000 0.01245 0.01141 1.15348 D34 -1.75923 0.00105 0.00000 0.02519 0.02432 -1.73491 D35 0.52946 -0.00054 0.00000 0.00724 0.00727 0.53673 D36 2.70926 0.00055 0.00000 -0.00190 -0.00181 2.70745 D37 -1.57780 0.00051 0.00000 0.00017 0.00034 -1.57747 D38 -3.01592 -0.00085 0.00000 0.02382 0.02376 -2.99216 D39 -0.83611 0.00023 0.00000 0.01468 0.01468 -0.82144 D40 1.16001 0.00019 0.00000 0.01675 0.01682 1.17683 D41 -1.22466 -0.00264 0.00000 -0.00063 -0.00126 -1.22592 D42 0.95515 -0.00155 0.00000 -0.00978 -0.01034 0.94480 D43 2.95127 -0.00160 0.00000 -0.00771 -0.00820 2.94307 D44 -0.98926 0.00138 0.00000 0.04837 0.04830 -0.94096 D45 3.04999 0.00062 0.00000 0.05218 0.05185 3.10184 D46 1.05179 -0.00119 0.00000 0.00919 0.00731 1.05910 D47 -3.10707 0.00086 0.00000 0.05936 0.05946 -3.04761 D48 0.93217 0.00010 0.00000 0.06316 0.06300 0.99518 D49 -1.06602 -0.00171 0.00000 0.02017 0.01847 -1.04755 D50 1.13247 -0.00002 0.00000 0.05263 0.05221 1.18468 D51 -1.11147 -0.00078 0.00000 0.05643 0.05576 -1.05571 D52 -3.10966 -0.00258 0.00000 0.01344 0.01122 -3.09844 D53 0.01294 -0.00010 0.00000 -0.00672 -0.00713 0.00581 D54 -2.16136 -0.00060 0.00000 0.00279 0.00256 -2.15879 D55 2.10619 -0.00056 0.00000 0.00542 0.00511 2.11130 D56 2.18722 0.00049 0.00000 -0.01059 -0.01078 2.17645 D57 0.01293 -0.00001 0.00000 -0.00108 -0.00109 0.01184 D58 -2.00271 0.00003 0.00000 0.00154 0.00146 -2.00125 D59 -2.08021 0.00048 0.00000 -0.01347 -0.01369 -2.09389 D60 2.02868 -0.00002 0.00000 -0.00396 -0.00400 2.02468 D61 0.01305 0.00002 0.00000 -0.00134 -0.00145 0.01159 D62 -0.00145 -0.00004 0.00000 -0.05895 -0.05901 -0.06047 D63 -1.74447 0.00084 0.00000 0.00039 0.00077 -1.74369 D64 1.96649 0.00051 0.00000 -0.04078 -0.03931 1.92719 D65 1.72492 -0.00073 0.00000 -0.09306 -0.09344 1.63148 D66 -0.01809 0.00015 0.00000 -0.03372 -0.03366 -0.05175 D67 -2.59032 -0.00017 0.00000 -0.07489 -0.07374 -2.66405 D68 -1.98745 -0.00006 0.00000 -0.03623 -0.03768 -2.02512 D69 2.55273 0.00081 0.00000 0.02311 0.02211 2.57484 D70 -0.01950 0.00049 0.00000 -0.01806 -0.01797 -0.03747 D71 -1.87777 0.00172 0.00000 -0.07431 -0.07215 -1.94991 D72 0.13403 -0.00132 0.00000 -0.12814 -0.12667 0.00736 D73 2.78709 -0.00076 0.00000 -0.08988 -0.08915 2.69794 D74 1.90420 -0.00219 0.00000 0.15808 0.15511 2.05931 D75 -0.10332 0.00049 0.00000 0.15664 0.15519 0.05187 D76 -2.75951 0.00037 0.00000 0.13188 0.13153 -2.62798 D77 -2.27410 -0.00016 0.00000 0.21583 0.21684 -2.05726 D78 1.89241 0.00112 0.00000 0.23473 0.23361 2.12602 D79 -0.19418 0.00081 0.00000 0.21759 0.21857 0.02440 D80 2.26190 0.00025 0.00000 -0.22911 -0.23112 2.03078 D81 -1.90436 -0.00103 0.00000 -0.24701 -0.24692 -2.15128 D82 0.18313 -0.00064 0.00000 -0.22869 -0.23112 -0.04799 Item Value Threshold Converged? Maximum Force 0.024692 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.536285 0.001800 NO RMS Displacement 0.077144 0.001200 NO Predicted change in Energy=-8.315611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156339 0.882172 -0.145342 2 6 0 -1.570849 1.524134 -1.297749 3 6 0 -1.564547 -1.208572 -1.259838 4 6 0 -1.149623 -0.524781 -0.128390 5 1 0 -0.627644 1.434326 0.626697 6 1 0 -1.431041 2.600072 -1.377199 7 1 0 -1.407350 -2.283719 -1.308699 8 1 0 -0.610539 -1.051087 0.654934 9 6 0 -2.646132 0.919166 -2.177942 10 1 0 -2.556669 1.301899 -3.203038 11 1 0 -3.620553 1.279564 -1.823209 12 6 0 -2.640332 -0.639973 -2.160498 13 1 0 -2.535797 -1.041648 -3.176427 14 1 0 -3.615318 -1.003033 -1.809276 15 6 0 0.148337 -0.552729 -2.658591 16 6 0 0.151141 0.896666 -2.594474 17 6 0 2.046884 0.113239 -1.623801 18 1 0 -0.314412 -1.183903 -3.401548 19 1 0 -0.270044 1.597768 -3.298953 20 1 0 3.012235 0.149259 -2.152466 21 1 0 2.225634 0.045747 -0.542417 22 8 0 1.303992 -1.018334 -2.073232 23 8 0 1.292367 1.286738 -1.924085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382742 0.000000 3 C 2.404151 2.732976 0.000000 4 C 1.407071 2.396431 1.385607 0.000000 5 H 1.086479 2.145039 3.379602 2.163497 0.000000 6 H 2.131693 1.087889 3.812790 3.376896 2.453571 7 H 3.382199 3.811377 1.087676 2.133873 4.263515 8 H 2.162366 3.371488 2.145061 1.086833 2.485633 9 C 2.520380 1.515573 2.557343 2.919792 3.493664 10 H 3.389189 2.156701 3.326078 3.843176 4.290169 11 H 3.007575 2.130073 3.276486 3.497652 3.870852 12 C 2.929166 2.563492 1.513871 2.522885 4.015232 13 H 3.845967 3.323220 2.155111 3.388091 4.922931 14 H 3.516995 3.290606 2.133024 3.022210 4.560798 15 C 3.174514 3.020074 2.306645 2.843835 3.917097 16 C 2.776321 2.245097 3.026031 3.129547 3.357309 17 C 3.610781 3.896784 3.862912 3.586221 3.736725 18 H 3.947200 3.652132 2.479993 3.441741 4.814561 19 H 3.353038 2.387956 3.702604 3.915526 3.945291 20 H 4.684305 4.860605 4.856688 4.676780 4.756455 21 H 3.506425 4.143602 4.056289 3.448083 3.381741 22 O 3.658130 3.915384 2.987695 3.169580 4.127515 23 O 3.053483 2.940520 3.850942 3.531209 3.196046 6 7 8 9 10 6 H 0.000000 7 H 4.884329 0.000000 8 H 4.258375 2.451559 0.000000 9 C 2.223304 3.542405 4.006335 0.000000 10 H 2.507186 4.214986 4.920154 1.097866 0.000000 11 H 2.595502 4.226105 4.542390 1.097824 1.742491 12 C 3.545960 2.224344 3.495101 1.559247 2.205619 13 H 4.209493 2.510884 4.287894 2.203165 2.343791 14 H 4.235578 2.601126 3.886301 2.184052 2.894135 15 C 3.751873 2.690483 3.435652 3.194770 3.324624 16 C 2.624243 3.767885 3.864265 2.828204 2.804782 17 C 4.282653 4.216210 3.689199 4.793849 5.009950 18 H 4.434334 2.604635 4.069444 3.370019 3.353556 19 H 2.458794 4.507828 4.771331 2.713478 2.307681 20 H 5.133247 5.115081 4.737807 5.710562 5.783163 21 H 4.537920 4.383169 3.268114 5.212668 5.614913 22 O 4.588871 3.088217 3.333076 4.400949 4.643775 23 O 3.072602 4.518333 3.967092 3.963752 4.055987 11 12 13 14 15 11 H 0.000000 12 C 2.181563 0.000000 13 H 2.897571 1.097443 0.000000 14 H 2.282645 1.098075 1.742400 0.000000 15 C 4.273135 2.834146 2.777008 3.884483 0.000000 16 C 3.868737 3.215884 3.363832 4.290874 1.450814 17 C 5.789638 4.777590 4.974472 5.774166 2.262472 18 H 4.414792 2.691833 2.237290 3.669336 1.079122 19 H 3.674912 3.452800 3.480685 4.491566 2.282486 20 H 6.736458 5.707404 5.766057 6.735727 2.991798 21 H 6.110698 5.173589 5.549023 6.068080 3.025149 22 O 5.440035 3.963390 3.995192 4.926411 1.376580 23 O 4.913960 4.385685 4.652374 5.416789 2.287344 16 17 18 19 20 16 C 0.000000 17 C 2.269318 0.000000 18 H 2.279666 3.227798 0.000000 19 H 1.079460 3.221508 2.783917 0.000000 20 H 2.989958 1.101220 3.795274 3.766426 0.000000 21 H 3.039494 1.098135 4.017276 4.029351 1.794914 22 O 2.295209 1.426300 2.100255 3.289981 2.070662 23 O 1.379846 1.427083 3.296772 2.104313 2.074599 21 22 23 21 H 0.000000 22 O 2.079684 0.000000 23 O 2.078474 2.309922 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 -0.795894 0.818493 1.409236 2 6 0 -1.111497 1.376039 0.183873 3 6 0 -1.079557 -1.347727 0.405757 4 6 0 -0.775760 -0.583969 1.521234 5 1 0 -0.344953 1.429102 2.186569 6 1 0 -0.976548 2.446569 0.045107 7 1 0 -0.907156 -2.420990 0.443503 8 1 0 -0.304014 -1.048404 2.383186 9 6 0 -2.096437 0.696506 -0.746227 10 1 0 -1.918886 1.012212 -1.782623 11 1 0 -3.102681 1.063255 -0.505009 12 6 0 -2.075640 -0.857772 -0.623595 13 1 0 -1.875558 -1.323801 -1.596819 14 1 0 -3.074430 -1.213045 -0.337296 15 6 0 0.745518 -0.757177 -0.875245 16 6 0 0.727095 0.693135 -0.908684 17 6 0 2.535711 0.007114 0.277947 18 1 0 0.358467 -1.443607 -1.612476 19 1 0 0.363783 1.339125 -1.693498 20 1 0 3.544403 0.024239 -0.163565 21 1 0 2.616826 0.014097 1.373059 22 8 0 1.848507 -1.163851 -0.159002 23 8 0 1.798932 1.145525 -0.166737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9342630 1.0041387 0.9288574 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5588885100 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= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.022786 -0.004357 -0.002206 Ang= 2.67 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=329173426. 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) = -500.503794608 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0096 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 -0.000725444 -0.004389798 0.006642530 2 6 0.004755848 -0.000589023 -0.005628665 3 6 0.005649525 0.001289600 -0.004266433 4 6 0.000197196 0.002313405 0.002854060 5 1 -0.000535427 0.000047890 0.000205390 6 1 -0.001860607 0.000579547 0.000473286 7 1 -0.001452731 -0.000501757 0.000078261 8 1 -0.000726334 -0.000176147 0.000423327 9 6 -0.000841605 0.000126656 0.000855458 10 1 0.000464744 -0.000178625 -0.000176236 11 1 0.000082319 -0.000070961 0.000271312 12 6 -0.000530790 0.000524865 0.000851686 13 1 0.000009667 -0.000095402 -0.000126820 14 1 0.000006592 0.000458694 0.000444370 15 6 -0.009503321 0.046122740 0.003272744 16 6 -0.008818883 -0.044894663 -0.001474950 17 6 0.000868275 0.000647972 -0.001540166 18 1 0.003455374 0.001073344 -0.002940991 19 1 0.004193686 -0.001896435 -0.004204097 20 1 0.000016579 0.000011775 -0.000805431 21 1 -0.002226402 0.000142110 -0.001066347 22 8 0.003472981 0.000404674 0.003645607 23 8 0.004048761 -0.000950460 0.002212105 ------------------------------------------------------------------- Cartesian Forces: Max 0.046122740 RMS 0.008198006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036389155 RMS 0.003492696 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04749 -0.00463 0.00088 0.00224 0.00408 Eigenvalues --- 0.01230 0.01427 0.01453 0.01762 0.02037 Eigenvalues --- 0.02045 0.02396 0.02667 0.02774 0.02987 Eigenvalues --- 0.03076 0.03359 0.03556 0.03862 0.04086 Eigenvalues --- 0.04139 0.04554 0.05041 0.05481 0.05981 Eigenvalues --- 0.06674 0.06884 0.07646 0.07696 0.08059 Eigenvalues --- 0.09365 0.09647 0.09719 0.10338 0.10352 Eigenvalues --- 0.10704 0.11618 0.13894 0.16704 0.17166 Eigenvalues --- 0.20381 0.20619 0.20754 0.22157 0.22491 Eigenvalues --- 0.25064 0.25992 0.26427 0.31003 0.31042 Eigenvalues --- 0.31338 0.31425 0.31447 0.31612 0.31849 Eigenvalues --- 0.32068 0.32392 0.32622 0.33616 0.34614 Eigenvalues --- 0.37597 0.37666 0.52534 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.67878 0.54436 -0.13508 0.12783 -0.12183 D69 R17 D31 D2 D13 1 0.10582 -0.10321 0.10013 -0.09972 0.09662 RFO step: Lambda0=3.437264488D-06 Lambda=-9.34731755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06067356 RMS(Int)= 0.00780594 Iteration 2 RMS(Cart)= 0.01044248 RMS(Int)= 0.00161593 Iteration 3 RMS(Cart)= 0.00014193 RMS(Int)= 0.00161158 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00161158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 0.00533 0.00000 0.02385 0.02373 2.63673 R2 2.65898 -0.00376 0.00000 -0.00833 -0.00885 2.65013 R3 2.05315 -0.00009 0.00000 -0.00143 -0.00143 2.05172 R4 2.05581 0.00030 0.00000 0.00192 0.00192 2.05773 R5 2.86402 -0.00241 0.00000 -0.00630 -0.00589 2.85813 R6 4.24262 0.00149 0.00000 0.00494 0.00445 4.24707 R7 2.61842 0.00198 0.00000 0.01276 0.01238 2.63080 R8 2.05541 0.00028 0.00000 0.00131 0.00131 2.05672 R9 2.86080 -0.00172 0.00000 -0.00108 -0.00066 2.86014 R10 4.35893 -0.00059 0.00000 0.00274 0.00289 4.36182 R11 2.05382 0.00003 0.00000 -0.00006 -0.00006 2.05376 R12 2.07467 0.00014 0.00000 0.00072 0.00072 2.07539 R13 2.07459 -0.00001 0.00000 -0.00098 -0.00098 2.07361 R14 2.94655 -0.00496 0.00000 -0.00515 -0.00406 2.94249 R15 2.07387 0.00015 0.00000 0.00014 0.00014 2.07401 R16 2.07506 -0.00002 0.00000 -0.00064 -0.00064 2.07442 R17 2.74164 -0.03639 0.00000 -0.14538 -0.14562 2.59603 R18 2.03924 -0.00008 0.00000 0.00287 0.00287 2.04212 R19 2.60136 0.00525 0.00000 0.02765 0.02784 2.62919 R20 2.03988 -0.00012 0.00000 0.00305 0.00305 2.04294 R21 2.60753 0.00477 0.00000 0.02971 0.02972 2.63725 R22 2.08100 0.00040 0.00000 0.00822 0.00822 2.08922 R23 2.07517 -0.00142 0.00000 -0.00315 -0.00315 2.07203 R24 2.69532 -0.00592 0.00000 -0.01094 -0.01119 2.68413 R25 2.69680 -0.00666 0.00000 -0.01706 -0.01732 2.67948 A1 2.06656 -0.00233 0.00000 -0.01297 -0.01278 2.05378 A2 2.09688 0.00119 0.00000 -0.00050 -0.00058 2.09630 A3 2.09126 0.00084 0.00000 0.00941 0.00915 2.10041 A4 2.07317 -0.00012 0.00000 0.00986 0.00854 2.08172 A5 2.10760 0.00167 0.00000 -0.00261 -0.00301 2.10458 A6 1.69279 0.00021 0.00000 0.02803 0.02863 1.72142 A7 2.03035 -0.00198 0.00000 -0.02628 -0.02580 2.00455 A8 1.70688 0.00240 0.00000 0.01999 0.02010 1.72698 A9 1.66813 -0.00151 0.00000 -0.00119 -0.00222 1.66591 A10 2.07284 -0.00064 0.00000 0.00541 0.00461 2.07745 A11 2.10977 0.00214 0.00000 -0.00670 -0.00720 2.10257 A12 1.70367 -0.00015 0.00000 0.02372 0.02387 1.72754 A13 2.03448 -0.00180 0.00000 -0.01163 -0.01102 2.02346 A14 1.71781 0.00253 0.00000 0.02099 0.02070 1.73851 A15 1.63097 -0.00154 0.00000 -0.01190 -0.01185 1.61911 A16 2.07395 -0.00180 0.00000 -0.00527 -0.00530 2.06865 A17 2.08894 0.00065 0.00000 0.00499 0.00504 2.09398 A18 2.09219 0.00095 0.00000 0.00142 0.00136 2.09355 A19 1.92336 0.00019 0.00000 -0.00318 -0.00308 1.92027 A20 1.88708 0.00018 0.00000 -0.00291 -0.00271 1.88437 A21 1.97143 -0.00076 0.00000 -0.00336 -0.00385 1.96759 A22 1.83339 0.00008 0.00000 0.00615 0.00607 1.83946 A23 1.93771 -0.00087 0.00000 0.00030 0.00047 1.93818 A24 1.90493 0.00129 0.00000 0.00370 0.00380 1.90872 A25 1.96586 -0.00045 0.00000 -0.00588 -0.00637 1.95948 A26 1.92366 0.00029 0.00000 -0.00502 -0.00484 1.91882 A27 1.89282 0.00005 0.00000 0.00718 0.00728 1.90009 A28 1.93476 -0.00111 0.00000 -0.00044 -0.00028 1.93448 A29 1.90804 0.00123 0.00000 -0.00115 -0.00105 1.90699 A30 1.83346 0.00008 0.00000 0.00640 0.00634 1.83980 A31 1.83246 0.00410 0.00000 0.03220 0.03215 1.86461 A32 1.50350 0.00071 0.00000 0.05591 0.05562 1.55912 A33 1.84355 -0.00446 0.00000 -0.07375 -0.07224 1.77131 A34 2.23392 -0.00177 0.00000 -0.01419 -0.01520 2.21872 A35 1.89388 0.00256 0.00000 0.01814 0.01599 1.90986 A36 2.04309 -0.00146 0.00000 -0.01834 -0.01586 2.02723 A37 1.87890 0.00228 0.00000 -0.00755 -0.00800 1.87090 A38 1.46676 0.00222 0.00000 0.08778 0.08851 1.55527 A39 1.84911 -0.00402 0.00000 -0.03662 -0.03446 1.81465 A40 2.23860 -0.00222 0.00000 -0.03632 -0.03652 2.20208 A41 1.88124 0.00316 0.00000 0.01572 0.01239 1.89364 A42 2.04448 -0.00179 0.00000 -0.00805 -0.00655 2.03793 A43 1.90929 0.00126 0.00000 0.00245 0.00233 1.91162 A44 1.90844 0.00104 0.00000 0.00666 0.00779 1.91623 A45 1.91300 0.00124 0.00000 0.01117 0.01248 1.92548 A46 1.92444 0.00116 0.00000 -0.00278 0.00002 1.92445 A47 1.92177 0.00089 0.00000 -0.00459 -0.00200 1.91977 A48 1.88673 -0.00564 0.00000 -0.01287 -0.02078 1.86595 A49 1.87854 -0.00001 0.00000 -0.01509 -0.02566 1.85288 A50 1.88289 -0.00005 0.00000 -0.01668 -0.02753 1.85535 D1 -2.97417 0.00027 0.00000 -0.01696 -0.01719 -2.99136 D2 0.58062 0.00191 0.00000 0.04106 0.04095 0.62156 D3 -1.17817 0.00317 0.00000 0.02546 0.02627 -1.15190 D4 -0.08715 -0.00091 0.00000 -0.03335 -0.03355 -0.12070 D5 -2.81555 0.00072 0.00000 0.02467 0.02459 -2.79096 D6 1.70885 0.00198 0.00000 0.00907 0.00991 1.71876 D7 -0.00662 -0.00024 0.00000 -0.01477 -0.01452 -0.02113 D8 2.88226 -0.00100 0.00000 -0.00957 -0.00941 2.87284 D9 -2.89448 0.00089 0.00000 0.00304 0.00335 -2.89113 D10 -0.00561 0.00012 0.00000 0.00824 0.00845 0.00285 D11 -2.72963 -0.00049 0.00000 -0.01355 -0.01333 -2.74297 D12 1.55871 -0.00079 0.00000 -0.01758 -0.01743 1.54128 D13 -0.55117 -0.00206 0.00000 -0.01810 -0.01791 -0.56908 D14 0.81548 0.00071 0.00000 0.03509 0.03486 0.85034 D15 -1.17936 0.00041 0.00000 0.03105 0.03076 -1.14860 D16 2.99394 -0.00086 0.00000 0.03054 0.03028 3.02422 D17 -0.95709 -0.00082 0.00000 0.01833 0.01852 -0.93857 D18 -2.95193 -0.00111 0.00000 0.01430 0.01442 -2.93751 D19 1.22137 -0.00238 0.00000 0.01378 0.01394 1.23531 D20 1.05889 0.00076 0.00000 0.02745 0.02645 1.08534 D21 -2.98454 -0.00060 0.00000 0.01657 0.01742 -2.96712 D22 -0.95014 -0.00197 0.00000 0.03070 0.03210 -0.91805 D23 -3.12246 0.00123 0.00000 0.04856 0.04762 -3.07484 D24 -0.88271 -0.00013 0.00000 0.03768 0.03860 -0.84411 D25 1.15169 -0.00151 0.00000 0.05181 0.05327 1.20496 D26 -1.07008 -0.00068 0.00000 0.02500 0.02432 -1.04576 D27 1.16968 -0.00204 0.00000 0.01411 0.01529 1.18497 D28 -3.07911 -0.00341 0.00000 0.02824 0.02997 -3.04914 D29 2.96867 -0.00024 0.00000 0.00630 0.00636 2.97504 D30 0.08028 0.00057 0.00000 0.00056 0.00072 0.08100 D31 -0.56852 -0.00150 0.00000 -0.03321 -0.03313 -0.60165 D32 2.82628 -0.00069 0.00000 -0.03895 -0.03878 2.78749 D33 1.15348 -0.00294 0.00000 -0.03402 -0.03406 1.11942 D34 -1.73491 -0.00212 0.00000 -0.03976 -0.03971 -1.77462 D35 0.53673 0.00218 0.00000 0.05490 0.05479 0.59152 D36 2.70745 0.00062 0.00000 0.04622 0.04621 2.75366 D37 -1.57747 0.00089 0.00000 0.05517 0.05522 -1.52224 D38 -2.99216 0.00117 0.00000 0.01989 0.01983 -2.97233 D39 -0.82144 -0.00039 0.00000 0.01122 0.01125 -0.81019 D40 1.17683 -0.00011 0.00000 0.02016 0.02026 1.19709 D41 -1.22592 0.00294 0.00000 0.03553 0.03530 -1.19062 D42 0.94480 0.00138 0.00000 0.02685 0.02672 0.97152 D43 2.94307 0.00165 0.00000 0.03580 0.03573 2.97880 D44 -0.94096 -0.00152 0.00000 0.03935 0.04108 -0.89987 D45 3.10184 -0.00039 0.00000 0.03397 0.03291 3.13474 D46 1.05910 0.00123 0.00000 0.04237 0.04097 1.10007 D47 -3.04761 -0.00143 0.00000 0.02265 0.02420 -3.02341 D48 0.99518 -0.00031 0.00000 0.01727 0.01602 1.01120 D49 -1.04755 0.00132 0.00000 0.02567 0.02409 -1.02347 D50 1.18468 0.00034 0.00000 0.03384 0.03496 1.21965 D51 -1.05571 0.00147 0.00000 0.02846 0.02678 -1.02892 D52 -3.09844 0.00309 0.00000 0.03686 0.03485 -3.06359 D53 0.00581 0.00010 0.00000 -0.02731 -0.02717 -0.02136 D54 -2.15879 0.00091 0.00000 -0.01603 -0.01596 -2.17476 D55 2.11130 0.00072 0.00000 -0.02287 -0.02287 2.08843 D56 2.17645 -0.00090 0.00000 -0.03382 -0.03377 2.14268 D57 0.01184 -0.00010 0.00000 -0.02254 -0.02256 -0.01072 D58 -2.00125 -0.00029 0.00000 -0.02938 -0.02946 -2.03071 D59 -2.09389 -0.00053 0.00000 -0.02401 -0.02387 -2.11777 D60 2.02468 0.00027 0.00000 -0.01274 -0.01266 2.01202 D61 0.01159 0.00008 0.00000 -0.01957 -0.01957 -0.00797 D62 -0.06047 0.00007 0.00000 -0.03540 -0.03544 -0.09591 D63 -1.74369 -0.00388 0.00000 -0.13169 -0.13060 -1.87429 D64 1.92719 -0.00192 0.00000 -0.07386 -0.07325 1.85394 D65 1.63148 0.00371 0.00000 0.05963 0.05879 1.69027 D66 -0.05175 -0.00024 0.00000 -0.03666 -0.03636 -0.08811 D67 -2.66405 0.00172 0.00000 0.02118 0.02098 -2.64307 D68 -2.02512 0.00211 0.00000 0.02553 0.02491 -2.00021 D69 2.57484 -0.00185 0.00000 -0.07076 -0.07025 2.50459 D70 -0.03747 0.00012 0.00000 -0.01293 -0.01290 -0.05037 D71 -1.94991 -0.00345 0.00000 -0.14844 -0.14793 -2.09785 D72 0.00736 0.00023 0.00000 -0.13878 -0.13915 -0.13180 D73 2.69794 -0.00145 0.00000 -0.16879 -0.17002 2.52791 D74 2.05931 0.00192 0.00000 0.14043 0.14003 2.19933 D75 0.05187 -0.00020 0.00000 0.15965 0.16027 0.21214 D76 -2.62798 0.00188 0.00000 0.22105 0.22270 -2.40528 D77 -2.05726 0.00083 0.00000 0.22766 0.22857 -1.82870 D78 2.12602 -0.00210 0.00000 0.22214 0.22070 2.34672 D79 0.02440 -0.00038 0.00000 0.23737 0.23576 0.26016 D80 2.03078 -0.00067 0.00000 -0.23811 -0.23872 1.79207 D81 -2.15128 0.00223 0.00000 -0.23088 -0.22912 -2.38040 D82 -0.04799 0.00069 0.00000 -0.24495 -0.24283 -0.29082 Item Value Threshold Converged? Maximum Force 0.036389 0.000450 NO RMS Force 0.003493 0.000300 NO Maximum Displacement 0.406796 0.001800 NO RMS Displacement 0.068241 0.001200 NO Predicted change in Energy=-7.521948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219506 0.883305 -0.104447 2 6 0 -1.583411 1.513116 -1.295149 3 6 0 -1.561904 -1.201725 -1.246750 4 6 0 -1.197500 -0.518832 -0.089609 5 1 0 -0.728906 1.447938 0.682508 6 1 0 -1.474281 2.593116 -1.381188 7 1 0 -1.399714 -2.276678 -1.298838 8 1 0 -0.689678 -1.045464 0.714078 9 6 0 -2.636497 0.906891 -2.195722 10 1 0 -2.510920 1.275857 -3.222485 11 1 0 -3.615788 1.279671 -1.869981 12 6 0 -2.637738 -0.649725 -2.157038 13 1 0 -2.523611 -1.065432 -3.166349 14 1 0 -3.615884 -1.002446 -1.805123 15 6 0 0.137103 -0.487926 -2.636546 16 6 0 0.165715 0.883289 -2.558049 17 6 0 2.079437 0.098547 -1.668665 18 1 0 -0.280095 -1.087020 -3.433303 19 1 0 -0.160384 1.573147 -3.323869 20 1 0 2.941253 0.143189 -2.359726 21 1 0 2.440901 0.011113 -0.637189 22 8 0 1.256458 -1.011496 -1.997279 23 8 0 1.278350 1.260535 -1.804820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395300 0.000000 3 C 2.401966 2.715357 0.000000 4 C 1.402388 2.393965 1.392159 0.000000 5 H 1.085724 2.155355 3.381810 2.164239 0.000000 6 H 2.149054 1.088904 3.798232 3.380681 2.475047 7 H 3.382977 3.794246 1.088368 2.143163 4.271824 8 H 2.161215 3.373735 2.151754 1.086802 2.493911 9 C 2.526233 1.512458 2.549815 2.922175 3.495117 10 H 3.397648 2.152020 3.307956 3.841991 4.295830 11 H 3.002730 2.124967 3.280880 3.500350 3.857150 12 C 2.928258 2.555845 1.513521 2.523030 4.013334 13 H 3.856619 3.321788 2.151352 3.394653 4.934744 14 H 3.491559 3.273999 2.137832 3.004238 4.530710 15 C 3.183110 2.960353 2.308174 2.875589 3.938739 16 C 2.817623 2.247452 3.008563 3.149205 3.408868 17 C 3.734388 3.944234 3.889484 3.689566 3.903288 18 H 3.980697 3.609854 2.537165 3.513510 4.854620 19 H 3.458656 2.478773 3.738795 3.989038 4.048450 20 H 4.790195 4.845886 4.829693 4.766653 4.942431 21 H 3.800410 4.345575 4.226700 3.717345 3.722062 22 O 3.647393 3.864131 2.922780 3.147035 4.143880 23 O 3.045137 2.917746 3.800159 3.498275 3.201718 6 7 8 9 10 6 H 0.000000 7 H 4.871062 0.000000 8 H 4.271418 2.464116 0.000000 9 C 2.203989 3.531168 4.008582 0.000000 10 H 2.490013 4.189953 4.919551 1.098248 0.000000 11 H 2.559319 4.229043 4.543758 1.097307 1.746429 12 C 3.531515 2.217248 3.492113 1.557097 2.204343 13 H 4.203911 2.493565 4.292019 2.201117 2.341996 14 H 4.206454 2.606032 3.861464 2.181131 2.901814 15 C 3.696661 2.711255 3.495869 3.135713 3.235163 16 C 2.645391 3.744539 3.893405 2.825637 2.785670 17 C 4.351371 4.228825 3.828084 4.813652 4.987163 18 H 4.379572 2.687894 4.167763 3.325645 3.256411 19 H 2.557474 4.523035 4.841724 2.801383 2.371429 20 H 5.143600 5.081853 4.903552 5.632178 5.635023 21 H 4.748571 4.519081 3.569707 5.386224 5.727466 22 O 4.563960 3.023864 3.337672 4.344500 4.574522 23 O 3.087428 4.465414 3.941524 3.950177 4.045810 11 12 13 14 15 11 H 0.000000 12 C 2.182098 0.000000 13 H 2.893600 1.097518 0.000000 14 H 2.283038 1.097736 1.746414 0.000000 15 C 4.218556 2.820612 2.773735 3.878261 0.000000 16 C 3.863977 3.220293 3.376391 4.292247 1.373758 17 C 5.819894 4.801059 4.978550 5.802369 2.247978 18 H 4.378590 2.716351 2.259446 3.712898 1.080642 19 H 3.760284 3.527029 3.545666 4.569545 2.192928 20 H 6.672798 5.638700 5.654745 6.679529 2.887593 21 H 6.309715 5.342212 5.674679 6.251081 3.090947 22 O 5.385576 3.914226 3.957089 4.876138 1.391310 23 O 4.894610 4.371373 4.660343 5.392088 2.247516 16 17 18 19 20 16 C 0.000000 17 C 2.251479 0.000000 18 H 2.201575 3.175989 0.000000 19 H 1.081076 3.151340 2.665106 0.000000 20 H 2.879357 1.105569 3.611518 3.548874 0.000000 21 H 3.102719 1.096469 4.053143 4.052763 1.798590 22 O 2.257076 1.420379 2.104486 3.232284 2.074415 23 O 1.395574 1.417919 3.254492 2.115466 2.078853 21 22 23 21 H 0.000000 22 O 2.073277 0.000000 23 O 2.067835 2.280273 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 -0.851847 0.836386 1.412807 2 6 0 -1.110771 1.367451 0.148770 3 6 0 -1.069006 -1.335060 0.409261 4 6 0 -0.818493 -0.559982 1.538246 5 1 0 -0.440651 1.467334 2.194868 6 1 0 -1.004076 2.439349 -0.010489 7 1 0 -0.892914 -2.408088 0.455603 8 1 0 -0.381719 -1.015412 2.423090 9 6 0 -2.071261 0.677262 -0.793901 10 1 0 -1.855436 0.968716 -1.830541 11 1 0 -3.079658 1.057943 -0.588232 12 6 0 -2.061831 -0.871669 -0.634918 13 1 0 -1.851844 -1.361345 -1.594433 14 1 0 -3.064864 -1.212257 -0.346908 15 6 0 0.743696 -0.702103 -0.871812 16 6 0 0.752467 0.671385 -0.897593 17 6 0 2.583659 -0.012082 0.219890 18 1 0 0.406803 -1.366968 -1.654273 19 1 0 0.491680 1.295374 -1.741010 20 1 0 3.504768 -0.006416 -0.391509 21 1 0 2.849800 -0.014625 1.283566 22 8 0 1.804449 -1.157146 -0.094972 23 8 0 1.787856 1.123003 -0.078057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9513509 1.0006682 0.9338310 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8872480218 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003772 0.005364 0.000735 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=329173426. 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) = -500.507585239 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.001327072 0.005643144 -0.007031528 2 6 0.003230274 0.000576774 0.003893713 3 6 0.001294932 0.001398067 0.001227424 4 6 0.000618387 -0.005540897 -0.004958534 5 1 -0.000330670 -0.000028047 0.000394326 6 1 0.000552664 -0.000130324 0.001632060 7 1 0.000056641 0.000184044 0.000473358 8 1 -0.000162926 -0.000043880 0.000031036 9 6 -0.000547433 -0.000916589 -0.000788115 10 1 -0.000089828 -0.000029292 0.000251590 11 1 -0.000227372 -0.000130760 -0.000046847 12 6 -0.000092515 0.000821154 -0.000480351 13 1 -0.000732519 -0.000070502 0.000162508 14 1 0.000187654 -0.000190296 0.000603060 15 6 -0.000318001 -0.014981301 0.002584911 16 6 -0.002420901 0.012006155 0.003756304 17 6 0.001400544 -0.000302690 -0.000718218 18 1 0.000633088 0.000021298 -0.000472281 19 1 -0.000231030 0.000935719 -0.000066510 20 1 -0.000723698 0.000157474 -0.000496486 21 1 -0.002190011 0.000028335 -0.000638195 22 8 0.001138713 -0.002007889 0.001412855 23 8 0.000281078 0.002600304 -0.000726080 ------------------------------------------------------------------- Cartesian Forces: Max 0.014981301 RMS 0.002942216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011959123 RMS 0.001457726 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04757 -0.00121 0.00126 0.00245 0.00427 Eigenvalues --- 0.01240 0.01432 0.01463 0.01767 0.02040 Eigenvalues --- 0.02057 0.02407 0.02684 0.02769 0.03004 Eigenvalues --- 0.03126 0.03461 0.03591 0.03864 0.04112 Eigenvalues --- 0.04165 0.04617 0.05087 0.05581 0.06026 Eigenvalues --- 0.06677 0.06897 0.07662 0.07699 0.08092 Eigenvalues --- 0.09276 0.09647 0.09664 0.10282 0.10373 Eigenvalues --- 0.10670 0.11612 0.13933 0.16697 0.17115 Eigenvalues --- 0.19562 0.20609 0.20702 0.22135 0.22428 Eigenvalues --- 0.25100 0.25488 0.26442 0.30928 0.31041 Eigenvalues --- 0.31345 0.31425 0.31446 0.31607 0.32065 Eigenvalues --- 0.32071 0.32392 0.32596 0.33533 0.34792 Eigenvalues --- 0.37603 0.37666 0.52724 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.67711 0.54239 -0.13614 0.13021 -0.12010 D69 D2 D31 D73 R17 1 0.10932 -0.10236 0.10182 0.10113 -0.09905 RFO step: Lambda0=2.624066819D-04 Lambda=-2.60795181D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06971893 RMS(Int)= 0.00689766 Iteration 2 RMS(Cart)= 0.00960635 RMS(Int)= 0.00169525 Iteration 3 RMS(Cart)= 0.00011968 RMS(Int)= 0.00169278 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00169278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 -0.00658 0.00000 -0.03719 -0.03659 2.60014 R2 2.65013 0.00431 0.00000 0.00983 0.00968 2.65981 R3 2.05172 0.00012 0.00000 0.00119 0.00119 2.05291 R4 2.05773 -0.00020 0.00000 -0.00162 -0.00162 2.05611 R5 2.85813 0.00215 0.00000 0.01062 0.01099 2.86912 R6 4.24707 -0.00270 0.00000 0.12003 0.12015 4.36722 R7 2.63080 -0.00472 0.00000 -0.03118 -0.03190 2.59890 R8 2.05672 -0.00020 0.00000 -0.00109 -0.00109 2.05563 R9 2.86014 0.00078 0.00000 0.00165 0.00214 2.86228 R10 4.36182 -0.00277 0.00000 -0.07710 -0.07779 4.28403 R11 2.05376 -0.00003 0.00000 -0.00044 -0.00044 2.05332 R12 2.07539 -0.00025 0.00000 -0.00138 -0.00138 2.07401 R13 2.07361 0.00014 0.00000 0.00117 0.00117 2.07478 R14 2.94249 0.00139 0.00000 0.00236 0.00347 2.94595 R15 2.07401 -0.00020 0.00000 -0.00077 -0.00077 2.07324 R16 2.07442 0.00009 0.00000 0.00028 0.00028 2.07471 R17 2.59603 0.01196 0.00000 0.03183 0.03050 2.62653 R18 2.04212 0.00009 0.00000 0.00150 0.00150 2.04362 R19 2.62919 0.00019 0.00000 0.00743 0.00647 2.63566 R20 2.04294 0.00071 0.00000 0.00234 0.00234 2.04528 R21 2.63725 -0.00124 0.00000 -0.00237 -0.00161 2.63564 R22 2.08922 -0.00025 0.00000 0.00397 0.00397 2.09319 R23 2.07203 -0.00132 0.00000 -0.00787 -0.00787 2.06416 R24 2.68413 0.00141 0.00000 0.00271 0.00234 2.68647 R25 2.67948 0.00184 0.00000 0.00095 0.00188 2.68135 A1 2.05378 0.00106 0.00000 0.01545 0.01621 2.06999 A2 2.09630 -0.00033 0.00000 0.00095 0.00055 2.09684 A3 2.10041 -0.00058 0.00000 -0.01676 -0.01717 2.08324 A4 2.08172 0.00005 0.00000 -0.00341 -0.00428 2.07743 A5 2.10458 -0.00120 0.00000 -0.00066 -0.00136 2.10322 A6 1.72142 -0.00103 0.00000 -0.05550 -0.05499 1.66642 A7 2.00455 0.00112 0.00000 0.02474 0.02518 2.02972 A8 1.72698 0.00007 0.00000 0.01451 0.01473 1.74171 A9 1.66591 0.00109 0.00000 -0.00187 -0.00340 1.66251 A10 2.07745 0.00026 0.00000 -0.01680 -0.01853 2.05892 A11 2.10257 -0.00119 0.00000 -0.00128 -0.00066 2.10191 A12 1.72754 -0.00107 0.00000 -0.05258 -0.05349 1.67405 A13 2.02346 0.00086 0.00000 0.02344 0.02449 2.04795 A14 1.73851 -0.00059 0.00000 -0.03438 -0.03547 1.70304 A15 1.61911 0.00184 0.00000 0.07799 0.07760 1.69671 A16 2.06865 0.00109 0.00000 0.00540 0.00483 2.07348 A17 2.09398 -0.00037 0.00000 -0.00701 -0.00686 2.08712 A18 2.09355 -0.00055 0.00000 0.00360 0.00391 2.09747 A19 1.92027 0.00012 0.00000 -0.00142 -0.00143 1.91884 A20 1.88437 -0.00027 0.00000 0.00432 0.00462 1.88899 A21 1.96759 0.00043 0.00000 0.00232 0.00187 1.96945 A22 1.83946 0.00005 0.00000 -0.00130 -0.00137 1.83809 A23 1.93818 0.00005 0.00000 -0.00005 0.00004 1.93822 A24 1.90872 -0.00042 0.00000 -0.00402 -0.00385 1.90488 A25 1.95948 0.00013 0.00000 0.00471 0.00427 1.96376 A26 1.91882 0.00012 0.00000 0.01191 0.01211 1.93094 A27 1.90009 -0.00034 0.00000 -0.01871 -0.01876 1.88133 A28 1.93448 0.00034 0.00000 0.00582 0.00561 1.94009 A29 1.90699 -0.00023 0.00000 -0.00210 -0.00184 1.90515 A30 1.83980 -0.00004 0.00000 -0.00274 -0.00272 1.83708 A31 1.86461 -0.00147 0.00000 0.00405 0.00215 1.86675 A32 1.55912 0.00050 0.00000 0.00428 0.00472 1.56384 A33 1.77131 0.00138 0.00000 -0.01980 -0.01657 1.75473 A34 2.21872 0.00001 0.00000 -0.00961 -0.00849 2.21023 A35 1.90986 -0.00046 0.00000 -0.01198 -0.01547 1.89439 A36 2.02723 0.00035 0.00000 0.02807 0.02983 2.05706 A37 1.87090 -0.00001 0.00000 -0.00089 -0.00255 1.86835 A38 1.55527 -0.00011 0.00000 0.00340 0.00413 1.55940 A39 1.81465 0.00068 0.00000 -0.03602 -0.03382 1.78083 A40 2.20208 0.00063 0.00000 0.02675 0.02713 2.22921 A41 1.89364 -0.00072 0.00000 -0.00319 -0.00575 1.88788 A42 2.03793 -0.00017 0.00000 -0.00601 -0.00510 2.03283 A43 1.91162 0.00140 0.00000 0.01495 0.01483 1.92645 A44 1.91623 -0.00067 0.00000 0.00743 0.00958 1.92581 A45 1.92548 -0.00084 0.00000 0.00175 0.00393 1.92942 A46 1.92445 -0.00187 0.00000 -0.00941 -0.00751 1.91695 A47 1.91977 -0.00180 0.00000 -0.00771 -0.00584 1.91392 A48 1.86595 0.00378 0.00000 -0.00763 -0.01606 1.84989 A49 1.85288 -0.00171 0.00000 -0.02553 -0.03764 1.81524 A50 1.85535 -0.00100 0.00000 -0.02339 -0.03161 1.82374 D1 -2.99136 -0.00021 0.00000 0.02980 0.02972 -2.96164 D2 0.62156 -0.00045 0.00000 -0.02625 -0.02629 0.59527 D3 -1.15190 -0.00076 0.00000 0.01138 0.01234 -1.13956 D4 -0.12070 0.00031 0.00000 0.02575 0.02541 -0.09529 D5 -2.79096 0.00008 0.00000 -0.03030 -0.03060 -2.82157 D6 1.71876 -0.00023 0.00000 0.00733 0.00803 1.72679 D7 -0.02113 -0.00018 0.00000 -0.00797 -0.00812 -0.02926 D8 2.87284 0.00052 0.00000 0.00152 0.00106 2.87391 D9 -2.89113 -0.00075 0.00000 -0.00679 -0.00666 -2.89779 D10 0.00285 -0.00005 0.00000 0.00269 0.00252 0.00537 D11 -2.74297 0.00021 0.00000 0.04373 0.04399 -2.69898 D12 1.54128 0.00024 0.00000 0.04365 0.04383 1.58511 D13 -0.56908 0.00067 0.00000 0.04428 0.04432 -0.52477 D14 0.85034 0.00022 0.00000 -0.00313 -0.00328 0.84706 D15 -1.14860 0.00025 0.00000 -0.00322 -0.00343 -1.15203 D16 3.02422 0.00069 0.00000 -0.00259 -0.00295 3.02128 D17 -0.93857 -0.00062 0.00000 -0.02341 -0.02337 -0.96194 D18 -2.93751 -0.00059 0.00000 -0.02350 -0.02352 -2.96104 D19 1.23531 -0.00015 0.00000 -0.02287 -0.02304 1.21227 D20 1.08534 -0.00085 0.00000 -0.07526 -0.07514 1.01020 D21 -2.96712 -0.00022 0.00000 -0.04555 -0.04507 -3.01219 D22 -0.91805 -0.00035 0.00000 -0.05488 -0.05279 -0.97084 D23 -3.07484 -0.00106 0.00000 -0.09031 -0.09073 3.11761 D24 -0.84411 -0.00043 0.00000 -0.06059 -0.06067 -0.90478 D25 1.20496 -0.00056 0.00000 -0.06992 -0.06839 1.13658 D26 -1.04576 0.00035 0.00000 -0.06260 -0.06278 -1.10853 D27 1.18497 0.00098 0.00000 -0.03289 -0.03271 1.15226 D28 -3.04914 0.00085 0.00000 -0.04221 -0.04043 -3.08957 D29 2.97504 0.00031 0.00000 0.00392 0.00374 2.97878 D30 0.08100 -0.00042 0.00000 -0.00402 -0.00393 0.07707 D31 -0.60165 0.00036 0.00000 0.02347 0.02344 -0.57821 D32 2.78749 -0.00036 0.00000 0.01553 0.01577 2.80327 D33 1.11942 0.00159 0.00000 0.08315 0.08198 1.20140 D34 -1.77462 0.00087 0.00000 0.07521 0.07431 -1.70031 D35 0.59152 -0.00069 0.00000 -0.00762 -0.00768 0.58383 D36 2.75366 -0.00007 0.00000 0.01204 0.01189 2.76555 D37 -1.52224 -0.00024 0.00000 0.00480 0.00462 -1.51763 D38 -2.97233 -0.00076 0.00000 0.00197 0.00171 -2.97063 D39 -0.81019 -0.00015 0.00000 0.02163 0.02128 -0.78891 D40 1.19709 -0.00032 0.00000 0.01438 0.01401 1.21110 D41 -1.19062 -0.00035 0.00000 0.00657 0.00755 -1.18307 D42 0.97152 0.00026 0.00000 0.02623 0.02712 0.99865 D43 2.97880 0.00009 0.00000 0.01898 0.01985 2.99866 D44 -0.89987 -0.00010 0.00000 -0.10390 -0.10160 -1.00147 D45 3.13474 0.00004 0.00000 -0.09617 -0.09481 3.03994 D46 1.10007 -0.00055 0.00000 -0.12411 -0.12483 0.97524 D47 -3.02341 0.00012 0.00000 -0.06062 -0.06028 -3.08369 D48 1.01120 0.00025 0.00000 -0.05288 -0.05349 0.95772 D49 -1.02347 -0.00034 0.00000 -0.08083 -0.08351 -1.10698 D50 1.21965 -0.00108 0.00000 -0.09652 -0.09598 1.12367 D51 -1.02892 -0.00094 0.00000 -0.08879 -0.08918 -1.11811 D52 -3.06359 -0.00153 0.00000 -0.11673 -0.11921 3.10038 D53 -0.02136 -0.00019 0.00000 -0.02347 -0.02312 -0.04448 D54 -2.17476 -0.00070 0.00000 -0.04671 -0.04642 -2.22118 D55 2.08843 -0.00070 0.00000 -0.04547 -0.04524 2.04320 D56 2.14268 0.00032 0.00000 -0.02366 -0.02358 2.11910 D57 -0.01072 -0.00018 0.00000 -0.04689 -0.04688 -0.05760 D58 -2.03071 -0.00019 0.00000 -0.04565 -0.04570 -2.07641 D59 -2.11777 0.00016 0.00000 -0.02767 -0.02752 -2.14529 D60 2.01202 -0.00035 0.00000 -0.05090 -0.05082 1.96120 D61 -0.00797 -0.00035 0.00000 -0.04967 -0.04963 -0.05761 D62 -0.09591 0.00062 0.00000 0.08686 0.08764 -0.00826 D63 -1.87429 0.00049 0.00000 0.07050 0.07122 -1.80308 D64 1.85394 0.00107 0.00000 0.04340 0.04506 1.89899 D65 1.69027 0.00006 0.00000 0.09144 0.09171 1.78198 D66 -0.08811 -0.00008 0.00000 0.07509 0.07528 -0.01283 D67 -2.64307 0.00050 0.00000 0.04798 0.04912 -2.59395 D68 -2.00021 -0.00006 0.00000 0.11298 0.11232 -1.88789 D69 2.50459 -0.00020 0.00000 0.09662 0.09589 2.60048 D70 -0.05037 0.00039 0.00000 0.06952 0.06974 0.01937 D71 -2.09785 0.00085 0.00000 -0.18560 -0.18207 -2.27992 D72 -0.13180 -0.00032 0.00000 -0.19470 -0.19261 -0.32441 D73 2.52791 -0.00051 0.00000 -0.18730 -0.18591 2.34201 D74 2.19933 -0.00042 0.00000 0.06512 0.06232 2.26165 D75 0.21214 -0.00043 0.00000 0.08462 0.08302 0.29516 D76 -2.40528 -0.00024 0.00000 0.04798 0.04782 -2.35746 D77 -1.82870 -0.00015 0.00000 0.24426 0.24560 -1.58310 D78 2.34672 -0.00026 0.00000 0.22690 0.22576 2.57248 D79 0.26016 0.00069 0.00000 0.24600 0.24611 0.50626 D80 1.79207 0.00030 0.00000 -0.20041 -0.20170 1.59037 D81 -2.38040 0.00034 0.00000 -0.18565 -0.18445 -2.56485 D82 -0.29082 -0.00067 0.00000 -0.20578 -0.20581 -0.49663 Item Value Threshold Converged? Maximum Force 0.011959 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.443939 0.001800 NO RMS Displacement 0.070850 0.001200 NO Predicted change in Energy=-2.046942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230730 0.864445 -0.132742 2 6 0 -1.616153 1.528877 -1.274309 3 6 0 -1.585879 -1.199882 -1.294669 4 6 0 -1.198348 -0.542583 -0.150479 5 1 0 -0.720561 1.398983 0.663598 6 1 0 -1.483573 2.607500 -1.327632 7 1 0 -1.411131 -2.272061 -1.351100 8 1 0 -0.668862 -1.076886 0.633610 9 6 0 -2.667083 0.934107 -2.194605 10 1 0 -2.532266 1.317721 -3.214021 11 1 0 -3.651192 1.300888 -1.874530 12 6 0 -2.672721 -0.624737 -2.179064 13 1 0 -2.599529 -1.031172 -3.195483 14 1 0 -3.639035 -0.977717 -1.795662 15 6 0 0.182096 -0.542274 -2.552108 16 6 0 0.189056 0.847595 -2.546291 17 6 0 2.102204 0.131072 -1.665658 18 1 0 -0.159611 -1.182558 -3.353845 19 1 0 -0.131392 1.514749 -3.335991 20 1 0 2.847421 0.116292 -2.485027 21 1 0 2.603769 0.131154 -0.695315 22 8 0 1.239060 -0.994376 -1.762356 23 8 0 1.267863 1.273833 -1.771862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375935 0.000000 3 C 2.395339 2.729002 0.000000 4 C 1.407512 2.393429 1.375279 0.000000 5 H 1.086352 2.138795 3.367147 2.158861 0.000000 6 H 2.128364 1.088049 3.808899 3.374917 2.451061 7 H 3.369660 3.807237 1.087791 2.116095 4.244108 8 H 2.161424 3.365637 2.138763 1.086568 2.476590 9 C 2.513810 1.518272 2.555933 2.918261 3.489181 10 H 3.375460 2.155534 3.304222 3.824311 4.280748 11 H 3.013792 2.133923 3.294785 3.519542 3.878185 12 C 2.912805 2.563780 1.514653 2.509120 3.998387 13 H 3.853226 3.348400 2.160797 3.387340 4.932411 14 H 3.458149 3.262955 2.125042 2.975386 4.496016 15 C 3.135007 3.025911 2.267011 2.770099 3.863164 16 C 2.800232 2.311031 2.984814 3.097968 3.381541 17 C 3.741139 3.991640 3.938404 3.693674 3.873117 18 H 3.963965 3.714547 2.504944 3.427841 4.808208 19 H 3.448513 2.540718 3.694827 3.939352 4.044407 20 H 4.767001 4.835776 4.775292 4.717253 4.928451 21 H 3.944310 4.482923 4.436668 3.899598 3.808569 22 O 3.494384 3.841515 2.870756 2.956894 3.931098 23 O 3.016170 2.937712 3.806681 3.465609 3.146578 6 7 8 9 10 6 H 0.000000 7 H 4.880155 0.000000 8 H 4.252637 2.432793 0.000000 9 C 2.225440 3.545198 4.004470 0.000000 10 H 2.514309 4.196898 4.900069 1.097517 0.000000 11 H 2.589383 4.249449 4.564961 1.097928 1.745427 12 C 3.547727 2.234012 3.482962 1.558931 2.205450 13 H 4.239594 2.520683 4.288533 2.206499 2.349929 14 H 4.209377 2.614674 3.838375 2.181495 2.916457 15 C 3.767609 2.640635 3.340470 3.228828 3.356407 16 C 2.716631 3.704232 3.814633 2.879010 2.841210 17 C 4.370899 4.268198 3.797974 4.865259 5.028307 18 H 4.496994 2.600828 4.021231 3.480161 3.449701 19 H 2.656314 4.462897 4.771077 2.840710 2.412030 20 H 5.128664 5.012512 4.849105 5.582376 5.560206 21 H 4.820630 4.724925 3.733031 5.538455 5.842146 22 O 4.535993 2.970710 3.063924 4.377652 4.655752 23 O 3.089726 4.464013 3.881118 3.972143 4.064815 11 12 13 14 15 11 H 0.000000 12 C 2.181325 0.000000 13 H 2.879134 1.097111 0.000000 14 H 2.280002 1.097887 1.744400 0.000000 15 C 4.307024 2.880268 2.896617 3.919549 0.000000 16 C 3.924824 3.239196 3.424533 4.306913 1.389899 17 C 5.874833 4.861558 5.079121 5.848773 2.219460 18 H 4.532881 2.829664 2.449734 3.817890 1.081438 19 H 3.817145 3.517703 3.548684 4.570401 2.223531 20 H 6.633849 5.578056 5.611656 6.614091 2.746301 21 H 6.471735 5.533013 5.888646 6.435290 3.125009 22 O 5.403275 3.951242 4.097557 4.878237 1.394732 23 O 4.920200 4.393015 4.721913 5.398860 2.255198 16 17 18 19 20 16 C 0.000000 17 C 2.224647 0.000000 18 H 2.212518 3.113102 0.000000 19 H 1.082315 3.113442 2.697514 0.000000 20 H 2.757800 1.107670 3.388820 3.398992 0.000000 21 H 3.125737 1.092306 4.053380 4.045813 1.806282 22 O 2.260513 1.421619 2.127094 3.263460 2.083905 23 O 1.394720 1.418911 3.251801 2.112452 2.084109 21 22 23 21 H 0.000000 22 O 2.065872 0.000000 23 O 2.061386 2.268412 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 -0.808970 0.723342 1.440663 2 6 0 -1.131707 1.368960 0.269248 3 6 0 -1.072028 -1.359331 0.287009 4 6 0 -0.761021 -0.683350 1.443605 5 1 0 -0.353307 1.273548 2.259080 6 1 0 -1.007320 2.448233 0.209670 7 1 0 -0.883111 -2.430127 0.255445 8 1 0 -0.274280 -1.201773 2.265160 9 6 0 -2.119019 0.750947 -0.704623 10 1 0 -1.926951 1.123121 -1.719088 11 1 0 -3.124380 1.110771 -0.449236 12 6 0 -2.109455 -0.807542 -0.668736 13 1 0 -1.970903 -1.225953 -1.673420 14 1 0 -3.093426 -1.166379 -0.339507 15 6 0 0.761656 -0.698038 -0.870415 16 6 0 0.753872 0.691785 -0.882659 17 6 0 2.617746 0.007785 0.120921 18 1 0 0.475560 -1.352168 -1.682678 19 1 0 0.474742 1.345296 -1.699003 20 1 0 3.411129 -0.009057 -0.651860 21 1 0 3.059857 0.025716 1.119594 22 8 0 1.773694 -1.128330 -0.012567 23 8 0 1.779548 1.139758 -0.050462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9929168 1.0016479 0.9239106 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6392250159 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 -0.028367 -0.007691 -0.000232 Ang= -3.37 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=329173426. 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) = -500.507046655 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0092 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 0.003491002 -0.001225033 0.005887356 2 6 -0.002601566 0.001332633 -0.005588933 3 6 0.001076064 -0.003943646 -0.004401754 4 6 -0.001086316 0.001469041 0.009175818 5 1 -0.000251942 0.000296195 0.000026579 6 1 -0.000725875 0.000151519 -0.000356379 7 1 -0.002329903 -0.000603134 -0.001363663 8 1 -0.000174734 0.000193349 -0.000357527 9 6 0.002303693 0.000569935 -0.000591448 10 1 0.000069782 -0.000204532 -0.000127831 11 1 0.000432510 0.000156945 0.000181598 12 6 0.000967358 0.000088169 0.000297543 13 1 0.000817173 0.000275064 -0.000098174 14 1 0.000170729 0.000033384 0.000062040 15 6 -0.006046088 0.004523642 -0.000458739 16 6 0.000385766 -0.002016480 -0.002146819 17 6 -0.001495818 -0.000798581 0.003179895 18 1 0.000315986 -0.000714647 0.000083455 19 1 -0.000984704 -0.001243184 0.000038042 20 1 -0.002082750 0.000315188 0.000181104 21 1 -0.000920256 -0.000348553 0.000649943 22 8 0.005425360 -0.000000812 -0.003466940 23 8 0.003244529 0.001693536 -0.000805166 ------------------------------------------------------------------- Cartesian Forces: Max 0.009175818 RMS 0.002322123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008264758 RMS 0.001276133 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04749 0.00051 0.00180 0.00245 0.00441 Eigenvalues --- 0.01239 0.01435 0.01521 0.01766 0.02047 Eigenvalues --- 0.02074 0.02396 0.02693 0.02869 0.03010 Eigenvalues --- 0.03134 0.03532 0.03567 0.03863 0.04114 Eigenvalues --- 0.04162 0.04626 0.05088 0.05573 0.06010 Eigenvalues --- 0.06676 0.06891 0.07648 0.07685 0.08080 Eigenvalues --- 0.09154 0.09562 0.09661 0.10301 0.10417 Eigenvalues --- 0.10608 0.11568 0.13851 0.16557 0.17058 Eigenvalues --- 0.18647 0.20489 0.20615 0.22086 0.22315 Eigenvalues --- 0.24816 0.25108 0.26542 0.30672 0.31041 Eigenvalues --- 0.31351 0.31425 0.31446 0.31602 0.32067 Eigenvalues --- 0.32082 0.32344 0.32550 0.33017 0.34850 Eigenvalues --- 0.37602 0.37666 0.52654 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 -0.67566 -0.54443 0.13640 -0.13010 0.12026 D69 D73 D2 D31 R17 1 -0.10974 -0.10539 0.10361 -0.10159 0.09886 RFO step: Lambda0=6.085409514D-06 Lambda=-2.79267193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04450601 RMS(Int)= 0.00108226 Iteration 2 RMS(Cart)= 0.00151941 RMS(Int)= 0.00045841 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00045841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60014 0.00733 0.00000 0.02517 0.02527 2.62541 R2 2.65981 0.00158 0.00000 0.00281 0.00284 2.66266 R3 2.05291 0.00005 0.00000 -0.00012 -0.00012 2.05279 R4 2.05611 0.00008 0.00000 0.00041 0.00041 2.05652 R5 2.86912 -0.00215 0.00000 -0.01121 -0.01132 2.85780 R6 4.36722 -0.00052 0.00000 -0.03499 -0.03531 4.33190 R7 2.59890 0.00826 0.00000 0.02645 0.02638 2.62528 R8 2.05563 0.00029 0.00000 0.00078 0.00078 2.05641 R9 2.86228 -0.00137 0.00000 0.00027 0.00057 2.86285 R10 4.28403 0.00065 0.00000 0.05425 0.05442 4.33845 R11 2.05332 -0.00044 0.00000 -0.00118 -0.00118 2.05214 R12 2.07401 0.00006 0.00000 0.00032 0.00032 2.07433 R13 2.07478 -0.00028 0.00000 -0.00029 -0.00029 2.07449 R14 2.94595 -0.00035 0.00000 -0.00382 -0.00358 2.94237 R15 2.07324 0.00004 0.00000 0.00049 0.00049 2.07373 R16 2.07471 -0.00014 0.00000 -0.00005 -0.00005 2.07466 R17 2.62653 -0.00188 0.00000 -0.00536 -0.00552 2.62101 R18 2.04362 0.00026 0.00000 0.00009 0.00009 2.04371 R19 2.63566 0.00160 0.00000 0.00456 0.00467 2.64034 R20 2.04528 -0.00050 0.00000 -0.00246 -0.00246 2.04282 R21 2.63564 0.00213 0.00000 0.00089 0.00086 2.63650 R22 2.09319 -0.00154 0.00000 -0.00589 -0.00589 2.08731 R23 2.06416 0.00016 0.00000 0.00325 0.00325 2.06741 R24 2.68647 -0.00204 0.00000 -0.00679 -0.00683 2.67964 R25 2.68135 -0.00082 0.00000 0.00408 0.00393 2.68528 A1 2.06999 -0.00088 0.00000 0.00179 0.00166 2.07165 A2 2.09684 0.00024 0.00000 -0.00498 -0.00500 2.09184 A3 2.08324 0.00071 0.00000 0.00761 0.00761 2.09086 A4 2.07743 -0.00035 0.00000 0.00454 0.00419 2.08162 A5 2.10322 0.00069 0.00000 0.00213 0.00261 2.10583 A6 1.66642 0.00242 0.00000 0.05190 0.05193 1.71835 A7 2.02972 -0.00030 0.00000 -0.00960 -0.00972 2.02001 A8 1.74171 0.00030 0.00000 -0.00369 -0.00411 1.73760 A9 1.66251 -0.00287 0.00000 -0.04234 -0.04276 1.61974 A10 2.05892 0.00059 0.00000 0.02922 0.02837 2.08729 A11 2.10191 0.00012 0.00000 -0.00516 -0.00488 2.09703 A12 1.67405 0.00246 0.00000 0.03390 0.03346 1.70751 A13 2.04795 -0.00077 0.00000 -0.02697 -0.02649 2.02146 A14 1.70304 0.00139 0.00000 0.02892 0.02744 1.73048 A15 1.69671 -0.00366 0.00000 -0.05481 -0.05469 1.64202 A16 2.07348 -0.00167 0.00000 -0.00647 -0.00677 2.06671 A17 2.08712 0.00076 0.00000 0.00438 0.00445 2.09157 A18 2.09747 0.00073 0.00000 -0.00177 -0.00170 2.09577 A19 1.91884 -0.00022 0.00000 -0.00084 -0.00068 1.91816 A20 1.88899 -0.00037 0.00000 0.00303 0.00315 1.89215 A21 1.96945 0.00071 0.00000 -0.00040 -0.00086 1.96859 A22 1.83809 0.00019 0.00000 -0.00040 -0.00047 1.83761 A23 1.93822 -0.00022 0.00000 -0.00112 -0.00099 1.93723 A24 1.90488 -0.00014 0.00000 -0.00014 0.00000 1.90487 A25 1.96376 0.00116 0.00000 0.00991 0.00991 1.97367 A26 1.93094 -0.00049 0.00000 -0.00683 -0.00684 1.92410 A27 1.88133 -0.00043 0.00000 -0.00078 -0.00078 1.88055 A28 1.94009 -0.00055 0.00000 -0.00228 -0.00220 1.93789 A29 1.90515 -0.00017 0.00000 -0.00218 -0.00224 1.90290 A30 1.83708 0.00043 0.00000 0.00166 0.00166 1.83873 A31 1.86675 0.00103 0.00000 0.00185 0.00167 1.86842 A32 1.56384 -0.00018 0.00000 -0.01985 -0.01987 1.54398 A33 1.75473 0.00035 0.00000 0.03278 0.03340 1.78813 A34 2.21023 -0.00014 0.00000 0.01114 0.01135 2.22158 A35 1.89439 -0.00027 0.00000 -0.00040 -0.00133 1.89306 A36 2.05706 -0.00021 0.00000 -0.01697 -0.01640 2.04066 A37 1.86835 0.00020 0.00000 0.00253 0.00207 1.87041 A38 1.55940 -0.00024 0.00000 -0.02202 -0.02186 1.53753 A39 1.78083 -0.00031 0.00000 0.00932 0.00968 1.79051 A40 2.22921 -0.00092 0.00000 -0.01300 -0.01300 2.21622 A41 1.88788 0.00063 0.00000 0.01332 0.01273 1.90061 A42 2.03283 0.00046 0.00000 0.00629 0.00665 2.03948 A43 1.92645 0.00128 0.00000 0.00557 0.00552 1.93197 A44 1.92581 -0.00117 0.00000 -0.01131 -0.01065 1.91516 A45 1.92942 -0.00184 0.00000 -0.01697 -0.01649 1.91292 A46 1.91695 -0.00029 0.00000 0.00152 0.00192 1.91886 A47 1.91392 0.00050 0.00000 0.00239 0.00297 1.91689 A48 1.84989 0.00151 0.00000 0.01925 0.01702 1.86691 A49 1.81524 0.00028 0.00000 0.02407 0.02178 1.83702 A50 1.82374 -0.00099 0.00000 0.01564 0.01276 1.83650 D1 -2.96164 -0.00072 0.00000 -0.02288 -0.02292 -2.98456 D2 0.59527 -0.00077 0.00000 -0.01268 -0.01277 0.58250 D3 -1.13956 0.00099 0.00000 0.00491 0.00514 -1.13442 D4 -0.09529 -0.00037 0.00000 -0.00370 -0.00379 -0.09908 D5 -2.82157 -0.00042 0.00000 0.00650 0.00636 -2.81521 D6 1.72679 0.00135 0.00000 0.02410 0.02427 1.75106 D7 -0.02926 0.00076 0.00000 0.02208 0.02212 -0.00714 D8 2.87391 0.00000 0.00000 0.00382 0.00386 2.87777 D9 -2.89779 0.00048 0.00000 0.00506 0.00503 -2.89276 D10 0.00537 -0.00028 0.00000 -0.01320 -0.01323 -0.00786 D11 -2.69898 -0.00027 0.00000 -0.00333 -0.00321 -2.70219 D12 1.58511 -0.00018 0.00000 -0.00408 -0.00402 1.58109 D13 -0.52477 -0.00021 0.00000 -0.00573 -0.00564 -0.53041 D14 0.84706 -0.00030 0.00000 0.00346 0.00354 0.85061 D15 -1.15203 -0.00021 0.00000 0.00271 0.00273 -1.14930 D16 3.02128 -0.00024 0.00000 0.00106 0.00111 3.02238 D17 -0.96194 0.00094 0.00000 0.03219 0.03206 -0.92988 D18 -2.96104 0.00104 0.00000 0.03144 0.03125 -2.92979 D19 1.21227 0.00101 0.00000 0.02979 0.02962 1.24190 D20 1.01020 0.00058 0.00000 -0.04124 -0.04168 0.96852 D21 -3.01219 -0.00044 0.00000 -0.06313 -0.06338 -3.07557 D22 -0.97084 -0.00005 0.00000 -0.06091 -0.06082 -1.03166 D23 3.11761 0.00091 0.00000 -0.02394 -0.02411 3.09350 D24 -0.90478 -0.00012 0.00000 -0.04583 -0.04581 -0.95059 D25 1.13658 0.00028 0.00000 -0.04361 -0.04325 1.09332 D26 -1.10853 -0.00004 0.00000 -0.04491 -0.04455 -1.15308 D27 1.15226 -0.00107 0.00000 -0.06680 -0.06625 1.08601 D28 -3.08957 -0.00068 0.00000 -0.06458 -0.06369 3.12993 D29 2.97878 0.00039 0.00000 0.00575 0.00606 2.98484 D30 0.07707 0.00115 0.00000 0.02327 0.02351 0.10057 D31 -0.57821 0.00003 0.00000 -0.00815 -0.00810 -0.58631 D32 2.80327 0.00079 0.00000 0.00936 0.00935 2.81261 D33 1.20140 -0.00273 0.00000 -0.05306 -0.05319 1.14821 D34 -1.70031 -0.00197 0.00000 -0.03554 -0.03574 -1.73606 D35 0.58383 0.00039 0.00000 -0.00585 -0.00584 0.57799 D36 2.76555 0.00016 0.00000 -0.00666 -0.00661 2.75894 D37 -1.51763 0.00017 0.00000 -0.00871 -0.00865 -1.52627 D38 -2.97063 0.00035 0.00000 -0.00675 -0.00701 -2.97764 D39 -0.78891 0.00012 0.00000 -0.00757 -0.00778 -0.79669 D40 1.21110 0.00013 0.00000 -0.00962 -0.00982 1.20128 D41 -1.18307 -0.00028 0.00000 -0.01056 -0.01054 -1.19361 D42 0.99865 -0.00051 0.00000 -0.01138 -0.01131 0.98733 D43 2.99866 -0.00050 0.00000 -0.01342 -0.01335 2.98531 D44 -1.00147 0.00025 0.00000 -0.00922 -0.00843 -1.00989 D45 3.03994 0.00022 0.00000 -0.01396 -0.01343 3.02651 D46 0.97524 0.00044 0.00000 0.00447 0.00482 0.98007 D47 -3.08369 -0.00114 0.00000 -0.05197 -0.05215 -3.13584 D48 0.95772 -0.00117 0.00000 -0.05671 -0.05715 0.90057 D49 -1.10698 -0.00095 0.00000 -0.03828 -0.03890 -1.14588 D50 1.12367 0.00016 0.00000 -0.01827 -0.01813 1.10554 D51 -1.11811 0.00014 0.00000 -0.02302 -0.02313 -1.14124 D52 3.10038 0.00035 0.00000 -0.00459 -0.00488 3.09550 D53 -0.04448 -0.00002 0.00000 0.01271 0.01271 -0.03178 D54 -2.22118 0.00018 0.00000 0.01597 0.01595 -2.20523 D55 2.04320 0.00007 0.00000 0.01655 0.01653 2.05972 D56 2.11910 0.00005 0.00000 0.01044 0.01042 2.12951 D57 -0.05760 0.00025 0.00000 0.01371 0.01366 -0.04394 D58 -2.07641 0.00014 0.00000 0.01429 0.01424 -2.06217 D59 -2.14529 0.00008 0.00000 0.00923 0.00928 -2.13601 D60 1.96120 0.00027 0.00000 0.01250 0.01252 1.97372 D61 -0.05761 0.00016 0.00000 0.01308 0.01310 -0.04451 D62 -0.00826 -0.00043 0.00000 0.02816 0.02855 0.02029 D63 -1.80308 0.00017 0.00000 0.06221 0.06238 -1.74070 D64 1.89899 -0.00042 0.00000 0.04580 0.04631 1.94530 D65 1.78198 0.00011 0.00000 0.00852 0.00873 1.79071 D66 -0.01283 0.00071 0.00000 0.04257 0.04256 0.02973 D67 -2.59395 0.00012 0.00000 0.02616 0.02649 -2.56746 D68 -1.88789 -0.00118 0.00000 -0.00981 -0.00975 -1.89764 D69 2.60048 -0.00058 0.00000 0.02425 0.02408 2.62456 D70 0.01937 -0.00117 0.00000 0.00784 0.00801 0.02737 D71 -2.27992 0.00086 0.00000 0.04673 0.04702 -2.23290 D72 -0.32441 0.00206 0.00000 0.06298 0.06331 -0.26110 D73 2.34201 0.00092 0.00000 0.05570 0.05606 2.39807 D74 2.26165 -0.00016 0.00000 -0.06577 -0.06629 2.19536 D75 0.29516 -0.00048 0.00000 -0.07764 -0.07786 0.21730 D76 -2.35746 -0.00048 0.00000 -0.08454 -0.08462 -2.44208 D77 -1.58310 0.00010 0.00000 -0.09574 -0.09553 -1.67863 D78 2.57248 -0.00055 0.00000 -0.09630 -0.09673 2.47575 D79 0.50626 -0.00184 0.00000 -0.11080 -0.11109 0.39517 D80 1.59037 -0.00003 0.00000 0.10695 0.10646 1.69683 D81 -2.56485 0.00070 0.00000 0.10441 0.10457 -2.46028 D82 -0.49663 0.00146 0.00000 0.11827 0.11820 -0.37842 Item Value Threshold Converged? Maximum Force 0.008265 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.193911 0.001800 NO RMS Displacement 0.044902 0.001200 NO Predicted change in Energy=-1.629377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231575 0.845159 -0.090409 2 6 0 -1.584532 1.517334 -1.253931 3 6 0 -1.599691 -1.219791 -1.264562 4 6 0 -1.234607 -0.563846 -0.095616 5 1 0 -0.736860 1.380935 0.714714 6 1 0 -1.444949 2.595210 -1.308870 7 1 0 -1.469293 -2.297574 -1.339164 8 1 0 -0.736283 -1.108181 0.701032 9 6 0 -2.618908 0.940314 -2.194201 10 1 0 -2.455047 1.322572 -3.210048 11 1 0 -3.605976 1.318759 -1.898251 12 6 0 -2.644088 -0.616465 -2.181254 13 1 0 -2.537648 -1.020541 -3.195952 14 1 0 -3.629221 -0.955655 -1.835188 15 6 0 0.168052 -0.547260 -2.565919 16 6 0 0.160349 0.839653 -2.577176 17 6 0 2.101904 0.163556 -1.693919 18 1 0 -0.188505 -1.210746 -3.341978 19 1 0 -0.227916 1.481477 -3.355577 20 1 0 2.882841 0.145893 -2.474858 21 1 0 2.552346 0.186403 -0.697188 22 8 0 1.270162 -0.977649 -1.822749 23 8 0 1.272846 1.303411 -1.874475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389309 0.000000 3 C 2.403781 2.737187 0.000000 4 C 1.409017 2.407374 1.389239 0.000000 5 H 1.086288 2.147723 3.380205 2.164846 0.000000 6 H 2.143094 1.088264 3.818395 3.390554 2.463888 7 H 3.390084 3.817599 1.088203 2.146463 4.276249 8 H 2.165001 3.381528 2.149766 1.085945 2.489154 9 C 2.521842 1.512281 2.563023 2.929649 3.492569 10 H 3.384812 2.149912 3.313632 3.840277 4.284778 11 H 3.021650 2.130919 3.297116 3.523788 3.881144 12 C 2.916020 2.556499 1.514956 2.517795 4.001719 13 H 3.851111 3.334769 2.156324 3.393902 4.929831 14 H 3.469278 3.261025 2.124705 2.985599 4.508592 15 C 3.166376 3.009221 2.295810 2.840796 3.911439 16 C 2.849823 2.292344 3.010317 3.173933 3.454636 17 C 3.761371 3.951723 3.974897 3.770410 3.916901 18 H 3.985905 3.708268 2.511411 3.471552 4.845024 19 H 3.474702 2.501721 3.681163 3.977953 4.103218 20 H 4.806557 4.830004 4.839732 4.808108 4.980055 21 H 3.888470 4.381221 4.420261 3.907143 3.773493 22 O 3.547157 3.833768 2.933644 3.070519 4.003721 23 O 3.108860 2.931799 3.871694 3.596986 3.278541 6 7 8 9 10 6 H 0.000000 7 H 4.892938 0.000000 8 H 4.272823 2.472724 0.000000 9 C 2.213746 3.540709 4.015344 0.000000 10 H 2.500876 4.192538 4.915207 1.097687 0.000000 11 H 2.578126 4.237435 4.569623 1.097775 1.745126 12 C 3.537491 2.217067 3.491287 1.557037 2.203184 13 H 4.222407 2.493964 4.294076 2.203420 2.344611 14 H 4.201987 2.590767 3.850295 2.178146 2.908478 15 C 3.749274 2.692475 3.435903 3.180911 3.285091 16 C 2.695841 3.745744 3.917226 2.807325 2.733868 17 C 4.317565 4.351604 3.925355 4.810375 4.940422 18 H 4.494160 2.613977 4.081239 3.442573 3.401811 19 H 2.628798 4.459614 4.839508 2.712655 2.237531 20 H 5.107685 5.118731 4.975645 5.565889 5.515263 21 H 4.706896 4.770309 3.800795 5.436110 5.716583 22 O 4.516771 3.079070 3.226815 4.352175 4.592690 23 O 3.061872 4.557738 4.060248 3.921710 3.959963 11 12 13 14 15 11 H 0.000000 12 C 2.179545 0.000000 13 H 2.880569 1.097369 0.000000 14 H 2.275407 1.097861 1.745686 0.000000 15 C 4.262757 2.839170 2.818111 3.888449 0.000000 16 C 3.856901 3.184635 3.335025 4.258464 1.386980 17 C 5.827190 4.834291 5.018330 5.841095 2.237281 18 H 4.490195 2.780348 2.361350 3.764839 1.081486 19 H 3.682603 3.408560 3.408876 4.451974 2.212718 20 H 6.619127 5.586979 5.591265 6.635476 2.803361 21 H 6.375713 5.463513 5.797290 6.388357 3.116934 22 O 5.390354 3.947193 4.048079 4.899448 1.397206 23 O 4.878904 4.372918 4.654774 5.397701 2.263548 16 17 18 19 20 16 C 0.000000 17 C 2.237607 0.000000 18 H 2.216023 3.138594 0.000000 19 H 1.081015 3.150568 2.692546 0.000000 20 H 2.811359 1.104554 3.467785 3.498036 0.000000 21 H 3.111710 1.094026 4.056994 4.058830 1.808585 22 O 2.259078 1.418006 2.118985 3.262069 2.070827 23 O 1.395174 1.420989 3.257314 2.116047 2.071810 21 22 23 21 H 0.000000 22 O 2.065406 0.000000 23 O 2.066599 2.281648 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 -0.849063 0.641337 1.502031 2 6 0 -1.093645 1.357774 0.337094 3 6 0 -1.121432 -1.376983 0.225177 4 6 0 -0.858638 -0.766497 1.445107 5 1 0 -0.425353 1.143749 2.366945 6 1 0 -0.944355 2.435745 0.334182 7 1 0 -0.990278 -2.452423 0.123128 8 1 0 -0.435959 -1.343188 2.262448 9 6 0 -2.043034 0.823437 -0.711780 10 1 0 -1.787453 1.240602 -1.694413 11 1 0 -3.050639 1.199093 -0.491042 12 6 0 -2.077022 -0.732543 -0.758000 13 1 0 -1.882653 -1.100747 -1.773315 14 1 0 -3.090737 -1.075851 -0.513421 15 6 0 0.758511 -0.672652 -0.888591 16 6 0 0.758750 0.713786 -0.849815 17 6 0 2.610538 -0.009542 0.177105 18 1 0 0.469184 -1.304865 -1.716969 19 1 0 0.444553 1.386340 -1.635656 20 1 0 3.457823 -0.005537 -0.531508 21 1 0 2.970532 -0.026234 1.210071 22 8 0 1.787900 -1.138510 -0.066692 23 8 0 1.806542 1.142837 -0.034611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9495232 0.9957072 0.9256476 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7193906322 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 -0.024441 0.009427 0.006401 Ang= -3.09 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=329173426. 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) = -500.508022280 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0094 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 0.000176283 0.002786784 -0.004284243 2 6 0.001355828 -0.002784545 0.002394566 3 6 0.001534549 0.003704842 0.001951818 4 6 -0.000394614 -0.002892237 -0.004739810 5 1 -0.000157627 -0.000060323 0.000217170 6 1 0.000379348 -0.000107630 0.000671671 7 1 0.000103596 0.000146005 0.001044099 8 1 -0.000246560 -0.000042696 0.000331487 9 6 -0.001214114 -0.000329139 -0.000194373 10 1 -0.000594451 -0.000091774 -0.000074290 11 1 0.000011021 0.000008705 0.000154260 12 6 -0.000740332 -0.000663157 0.000399277 13 1 0.000086543 0.000082111 0.000036429 14 1 -0.000116553 -0.000082364 -0.000187207 15 6 -0.000085794 0.000739274 0.002735032 16 6 0.000890853 -0.000419162 0.001383526 17 6 0.000013517 0.000535193 -0.000376585 18 1 -0.000117016 0.000258205 0.000247527 19 1 0.000768814 0.000077717 -0.000227759 20 1 0.000839247 0.000182773 0.000132911 21 1 -0.000931826 -0.000176628 -0.000320958 22 8 -0.000738383 -0.000611073 -0.001236828 23 8 -0.000822330 -0.000260881 -0.000057721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004739810 RMS 0.001289041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005106913 RMS 0.000710375 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04743 -0.00340 0.00145 0.00323 0.00446 Eigenvalues --- 0.01237 0.01429 0.01590 0.01764 0.02053 Eigenvalues --- 0.02064 0.02400 0.02678 0.02910 0.03076 Eigenvalues --- 0.03149 0.03572 0.03701 0.03863 0.04112 Eigenvalues --- 0.04155 0.04758 0.05075 0.05571 0.06026 Eigenvalues --- 0.06675 0.06894 0.07654 0.07689 0.08078 Eigenvalues --- 0.09224 0.09626 0.09686 0.10328 0.10450 Eigenvalues --- 0.10642 0.11586 0.13883 0.16626 0.17282 Eigenvalues --- 0.19126 0.20634 0.21150 0.22162 0.22467 Eigenvalues --- 0.25100 0.25185 0.26933 0.30827 0.31041 Eigenvalues --- 0.31357 0.31425 0.31449 0.31606 0.32067 Eigenvalues --- 0.32084 0.32385 0.32618 0.33301 0.34862 Eigenvalues --- 0.37603 0.37666 0.52716 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.67815 0.54101 -0.13714 0.12997 -0.12314 D69 D2 D31 D73 R17 1 0.10718 -0.10293 0.10179 0.10091 -0.09997 RFO step: Lambda0=9.316431390D-06 Lambda=-4.33523785D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08996177 RMS(Int)= 0.01123403 Iteration 2 RMS(Cart)= 0.01474373 RMS(Int)= 0.00168428 Iteration 3 RMS(Cart)= 0.00033915 RMS(Int)= 0.00165668 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00165668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 -0.00459 0.00000 -0.04306 -0.04326 2.58216 R2 2.66266 0.00029 0.00000 0.00693 0.00676 2.66941 R3 2.05279 0.00006 0.00000 0.00089 0.00089 2.05368 R4 2.05652 -0.00009 0.00000 0.00030 0.00030 2.05683 R5 2.85780 0.00127 0.00000 0.01273 0.01302 2.87082 R6 4.33190 -0.00063 0.00000 0.03036 0.03004 4.36194 R7 2.62528 -0.00511 0.00000 -0.05061 -0.05058 2.57470 R8 2.05641 -0.00020 0.00000 -0.00001 -0.00001 2.05640 R9 2.86285 0.00004 0.00000 0.00155 0.00183 2.86468 R10 4.33845 -0.00103 0.00000 0.01481 0.01479 4.35325 R11 2.05214 0.00015 0.00000 0.00231 0.00231 2.05445 R12 2.07433 -0.00005 0.00000 -0.00094 -0.00094 2.07339 R13 2.07449 0.00004 0.00000 -0.00033 -0.00033 2.07417 R14 2.94237 -0.00034 0.00000 -0.00028 0.00048 2.94285 R15 2.07373 -0.00006 0.00000 -0.00025 -0.00025 2.07347 R16 2.07466 0.00007 0.00000 -0.00005 -0.00005 2.07461 R17 2.62101 -0.00088 0.00000 -0.01092 -0.01113 2.60989 R18 2.04371 -0.00030 0.00000 -0.00305 -0.00305 2.04067 R19 2.64034 -0.00120 0.00000 -0.01785 -0.01809 2.62224 R20 2.04282 -0.00007 0.00000 -0.00155 -0.00155 2.04127 R21 2.63650 -0.00098 0.00000 -0.01503 -0.01454 2.62196 R22 2.08731 0.00050 0.00000 -0.00096 -0.00096 2.08635 R23 2.06741 -0.00068 0.00000 -0.00066 -0.00066 2.06675 R24 2.67964 0.00025 0.00000 0.01394 0.01342 2.69307 R25 2.68528 -0.00034 0.00000 0.00294 0.00285 2.68813 A1 2.07165 0.00031 0.00000 -0.00230 -0.00261 2.06904 A2 2.09184 0.00000 0.00000 0.00969 0.00973 2.10157 A3 2.09086 -0.00024 0.00000 -0.00153 -0.00159 2.08926 A4 2.08162 -0.00021 0.00000 -0.02486 -0.02551 2.05611 A5 2.10583 -0.00005 0.00000 0.00544 0.00595 2.11178 A6 1.71835 -0.00135 0.00000 -0.04740 -0.04780 1.67056 A7 2.02001 0.00018 0.00000 0.01528 0.01535 2.03536 A8 1.73760 -0.00021 0.00000 -0.00618 -0.00740 1.73020 A9 1.61974 0.00181 0.00000 0.06785 0.06750 1.68724 A10 2.08729 -0.00031 0.00000 -0.02526 -0.02570 2.06159 A11 2.09703 0.00036 0.00000 0.01708 0.01746 2.11449 A12 1.70751 -0.00139 0.00000 -0.04286 -0.04299 1.66452 A13 2.02146 -0.00018 0.00000 0.00710 0.00720 2.02866 A14 1.73048 0.00005 0.00000 0.00452 0.00379 1.73427 A15 1.64202 0.00172 0.00000 0.04438 0.04396 1.68598 A16 2.06671 0.00036 0.00000 -0.00091 -0.00095 2.06575 A17 2.09157 -0.00024 0.00000 -0.00437 -0.00446 2.08711 A18 2.09577 -0.00004 0.00000 0.00929 0.00925 2.10502 A19 1.91816 0.00047 0.00000 0.01472 0.01501 1.93317 A20 1.89215 0.00017 0.00000 -0.01113 -0.01111 1.88104 A21 1.96859 -0.00068 0.00000 -0.00826 -0.00870 1.95989 A22 1.83761 -0.00020 0.00000 -0.00078 -0.00081 1.83681 A23 1.93723 0.00002 0.00000 -0.00217 -0.00198 1.93526 A24 1.90487 0.00025 0.00000 0.00784 0.00785 1.91273 A25 1.97367 -0.00044 0.00000 -0.01040 -0.01085 1.96282 A26 1.92410 0.00028 0.00000 0.00238 0.00235 1.92645 A27 1.88055 0.00005 0.00000 0.00425 0.00454 1.88509 A28 1.93789 0.00002 0.00000 -0.00134 -0.00101 1.93688 A29 1.90290 0.00022 0.00000 0.00701 0.00696 1.90986 A30 1.83873 -0.00010 0.00000 -0.00093 -0.00101 1.83772 A31 1.86842 0.00021 0.00000 0.01010 0.01017 1.87859 A32 1.54398 0.00004 0.00000 -0.00367 -0.00388 1.54009 A33 1.78813 -0.00021 0.00000 0.00059 0.00246 1.79059 A34 2.22158 -0.00009 0.00000 -0.00402 -0.00319 2.21839 A35 1.89306 0.00022 0.00000 0.01743 0.01426 1.90732 A36 2.04066 -0.00018 0.00000 -0.01863 -0.01707 2.02358 A37 1.87041 -0.00055 0.00000 -0.02150 -0.02159 1.84883 A38 1.53753 0.00048 0.00000 0.03019 0.03000 1.56753 A39 1.79051 -0.00022 0.00000 0.00169 0.00354 1.79405 A40 2.21622 0.00000 0.00000 -0.00896 -0.00810 2.20811 A41 1.90061 0.00032 0.00000 0.00922 0.00646 1.90707 A42 2.03948 -0.00021 0.00000 -0.00692 -0.00564 2.03384 A43 1.93197 0.00001 0.00000 -0.00921 -0.00936 1.92262 A44 1.91516 0.00060 0.00000 0.00460 0.00701 1.92217 A45 1.91292 0.00019 0.00000 0.00398 0.00646 1.91939 A46 1.91886 -0.00054 0.00000 -0.01135 -0.00941 1.90945 A47 1.91689 -0.00015 0.00000 -0.00620 -0.00432 1.91258 A48 1.86691 -0.00010 0.00000 0.01915 0.01015 1.87706 A49 1.83702 -0.00021 0.00000 0.03440 0.02248 1.85951 A50 1.83650 -0.00027 0.00000 0.03484 0.02467 1.86117 D1 -2.98456 0.00006 0.00000 -0.00829 -0.00833 -2.99289 D2 0.58250 0.00020 0.00000 -0.00078 -0.00086 0.58164 D3 -1.13442 -0.00110 0.00000 -0.05314 -0.05237 -1.18679 D4 -0.09908 0.00037 0.00000 0.01695 0.01682 -0.08227 D5 -2.81521 0.00051 0.00000 0.02447 0.02429 -2.79092 D6 1.75106 -0.00079 0.00000 -0.02789 -0.02722 1.72383 D7 -0.00714 0.00001 0.00000 0.01530 0.01537 0.00823 D8 2.87777 0.00032 0.00000 0.03402 0.03381 2.91158 D9 -2.89276 -0.00033 0.00000 -0.01162 -0.01130 -2.90406 D10 -0.00786 -0.00002 0.00000 0.00711 0.00714 -0.00071 D11 -2.70219 0.00009 0.00000 -0.02635 -0.02641 -2.72860 D12 1.58109 -0.00001 0.00000 -0.02713 -0.02720 1.55389 D13 -0.53041 -0.00002 0.00000 -0.02403 -0.02401 -0.55442 D14 0.85061 0.00032 0.00000 -0.00983 -0.00957 0.84103 D15 -1.14930 0.00021 0.00000 -0.01061 -0.01037 -1.15967 D16 3.02238 0.00021 0.00000 -0.00751 -0.00718 3.01521 D17 -0.92988 -0.00039 0.00000 -0.03939 -0.03956 -0.96944 D18 -2.92979 -0.00050 0.00000 -0.04016 -0.04035 -2.97014 D19 1.24190 -0.00050 0.00000 -0.03707 -0.03716 1.20474 D20 0.96852 0.00034 0.00000 0.03414 0.03289 1.00141 D21 -3.07557 0.00041 0.00000 0.03135 0.03063 -3.04494 D22 -1.03166 0.00029 0.00000 0.03143 0.03248 -0.99918 D23 3.09350 -0.00032 0.00000 -0.00748 -0.00813 3.08537 D24 -0.95059 -0.00026 0.00000 -0.01027 -0.01039 -0.96098 D25 1.09332 -0.00037 0.00000 -0.01019 -0.00855 1.08477 D26 -1.15308 0.00022 0.00000 0.02176 0.02180 -1.13128 D27 1.08601 0.00029 0.00000 0.01897 0.01954 1.10555 D28 3.12993 0.00017 0.00000 0.01905 0.02139 -3.13187 D29 2.98484 -0.00004 0.00000 -0.00672 -0.00663 2.97821 D30 0.10057 -0.00032 0.00000 -0.02342 -0.02318 0.07739 D31 -0.58631 -0.00041 0.00000 -0.00793 -0.00779 -0.59410 D32 2.81261 -0.00068 0.00000 -0.02463 -0.02434 2.78827 D33 1.14821 0.00086 0.00000 0.02226 0.02139 1.16960 D34 -1.73606 0.00059 0.00000 0.00556 0.00484 -1.73121 D35 0.57799 0.00004 0.00000 -0.02138 -0.02156 0.55643 D36 2.75894 -0.00006 0.00000 -0.02907 -0.02913 2.72981 D37 -1.52627 0.00000 0.00000 -0.02660 -0.02658 -1.55286 D38 -2.97764 -0.00035 0.00000 -0.03036 -0.03055 -3.00818 D39 -0.79669 -0.00044 0.00000 -0.03804 -0.03812 -0.83481 D40 1.20128 -0.00039 0.00000 -0.03557 -0.03557 1.16571 D41 -1.19361 0.00055 0.00000 -0.00136 -0.00176 -1.19537 D42 0.98733 0.00045 0.00000 -0.00904 -0.00933 0.97800 D43 2.98531 0.00051 0.00000 -0.00657 -0.00678 2.97852 D44 -1.00989 -0.00031 0.00000 -0.01599 -0.01499 -1.02489 D45 3.02651 -0.00027 0.00000 -0.01248 -0.01228 3.01422 D46 0.98007 -0.00008 0.00000 0.00747 0.00597 0.98604 D47 -3.13584 0.00038 0.00000 0.02104 0.02197 -3.11387 D48 0.90057 0.00042 0.00000 0.02455 0.02468 0.92524 D49 -1.14588 0.00061 0.00000 0.04450 0.04293 -1.10294 D50 1.10554 0.00018 0.00000 0.00339 0.00360 1.10914 D51 -1.14124 0.00022 0.00000 0.00690 0.00631 -1.13493 D52 3.09550 0.00041 0.00000 0.02686 0.02456 3.12007 D53 -0.03178 0.00013 0.00000 0.03488 0.03462 0.00285 D54 -2.20523 0.00008 0.00000 0.04067 0.04046 -2.16478 D55 2.05972 0.00006 0.00000 0.03841 0.03813 2.09786 D56 2.12951 0.00026 0.00000 0.04644 0.04636 2.17587 D57 -0.04394 0.00021 0.00000 0.05223 0.05219 0.00825 D58 -2.06217 0.00019 0.00000 0.04997 0.04987 -2.01230 D59 -2.13601 0.00018 0.00000 0.04891 0.04891 -2.08710 D60 1.97372 0.00014 0.00000 0.05469 0.05474 2.02846 D61 -0.04451 0.00011 0.00000 0.05243 0.05241 0.00791 D62 0.02029 -0.00008 0.00000 -0.00851 -0.00857 0.01172 D63 -1.74070 -0.00026 0.00000 -0.02689 -0.02699 -1.76768 D64 1.94530 -0.00045 0.00000 -0.01267 -0.01196 1.93334 D65 1.79071 0.00011 0.00000 -0.00683 -0.00676 1.78395 D66 0.02973 -0.00008 0.00000 -0.02520 -0.02518 0.00455 D67 -2.56746 -0.00026 0.00000 -0.01098 -0.01015 -2.57761 D68 -1.89764 -0.00003 0.00000 -0.02169 -0.02284 -1.92048 D69 2.62456 -0.00022 0.00000 -0.04006 -0.04125 2.58331 D70 0.02737 -0.00041 0.00000 -0.02584 -0.02623 0.00115 D71 -2.23290 0.00006 0.00000 0.15005 0.15141 -2.08149 D72 -0.26110 0.00028 0.00000 0.16829 0.16960 -0.09150 D73 2.39807 0.00017 0.00000 0.15886 0.15906 2.55712 D74 2.19536 -0.00017 0.00000 -0.14586 -0.14755 2.04781 D75 0.21730 0.00043 0.00000 -0.12603 -0.12739 0.08991 D76 -2.44208 0.00021 0.00000 -0.11204 -0.11268 -2.55476 D77 -1.67863 -0.00055 0.00000 -0.26888 -0.26737 -1.94600 D78 2.47575 -0.00059 0.00000 -0.25304 -0.25417 2.22158 D79 0.39517 -0.00005 0.00000 -0.25056 -0.24968 0.14549 D80 1.69683 0.00059 0.00000 0.25293 0.25154 1.94836 D81 -2.46028 0.00063 0.00000 0.24008 0.24129 -2.21898 D82 -0.37842 -0.00017 0.00000 0.23425 0.23353 -0.14489 Item Value Threshold Converged? Maximum Force 0.005107 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.599374 0.001800 NO RMS Displacement 0.100222 0.001200 NO Predicted change in Energy=-2.682692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135697 0.853655 -0.176522 2 6 0 -1.567864 1.509194 -1.294824 3 6 0 -1.583457 -1.203524 -1.293500 4 6 0 -1.148861 -0.558875 -0.174624 5 1 0 -0.595316 1.388230 0.600181 6 1 0 -1.421745 2.586821 -1.339984 7 1 0 -1.448252 -2.281848 -1.349294 8 1 0 -0.617087 -1.099515 0.604389 9 6 0 -2.680080 0.936431 -2.156681 10 1 0 -2.619282 1.326908 -3.180230 11 1 0 -3.634657 1.307938 -1.762349 12 6 0 -2.685493 -0.620848 -2.156073 13 1 0 -2.619019 -1.014244 -3.178201 14 1 0 -3.646886 -0.982504 -1.768549 15 6 0 0.174864 -0.535897 -2.623663 16 6 0 0.184621 0.845035 -2.642288 17 6 0 2.056988 0.156681 -1.593870 18 1 0 -0.199866 -1.195148 -3.392490 19 1 0 -0.187496 1.479833 -3.433100 20 1 0 3.006132 0.143958 -2.157683 21 1 0 2.257381 0.168716 -0.518779 22 8 0 1.278734 -0.992438 -1.917572 23 8 0 1.295738 1.304411 -1.949834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366419 0.000000 3 C 2.383300 2.712764 0.000000 4 C 1.412593 2.389001 1.362472 0.000000 5 H 1.086761 2.133431 3.358518 2.167476 0.000000 6 H 2.106972 1.088425 3.794078 3.365700 2.425664 7 H 3.362211 3.793320 1.088198 2.106684 4.242337 8 H 2.166484 3.363980 2.132293 1.087169 2.487844 9 C 2.512568 1.519170 2.554813 2.917040 3.485778 10 H 3.383380 2.166440 3.322013 3.840831 4.288556 11 H 2.994332 2.128548 3.276383 3.490708 3.850401 12 C 2.914558 2.554980 1.515925 2.508230 4.000271 13 H 3.833975 3.319604 2.158776 3.374937 4.913596 14 H 3.494582 3.279528 2.128911 2.993357 4.532476 15 C 3.104340 2.997552 2.303639 2.783985 3.832573 16 C 2.797019 2.308240 3.023561 3.136639 3.378901 17 C 3.562006 3.880500 3.897848 3.578232 3.655858 18 H 3.926299 3.685795 2.513991 3.414688 4.771965 19 H 3.449127 2.545290 3.704997 3.962098 4.054881 20 H 4.645795 4.850756 4.860745 4.657302 4.703664 21 H 3.478399 4.126940 4.151539 3.500045 3.298056 22 O 3.502683 3.840456 2.937032 3.019778 3.939382 23 O 3.042974 2.944688 3.874309 3.549545 3.175798 6 7 8 9 10 6 H 0.000000 7 H 4.868750 0.000000 8 H 4.244660 2.430149 0.000000 9 C 2.230289 3.539292 4.003064 0.000000 10 H 2.531399 4.212690 4.921348 1.097189 0.000000 11 H 2.590543 4.223451 4.528025 1.097603 1.744057 12 C 3.542909 2.222741 3.482467 1.557288 2.201599 13 H 4.216654 2.514441 4.280536 2.202808 2.341153 14 H 4.227884 2.588061 3.850222 2.183500 2.895203 15 C 3.734751 2.703122 3.371228 3.246002 3.403977 16 C 2.703743 3.757060 3.868452 2.907005 2.895420 17 C 4.251074 4.277026 3.682533 4.833692 5.074788 18 H 4.473149 2.629455 4.019734 3.496042 3.501342 19 H 2.670192 4.481294 4.810291 2.852631 2.449676 20 H 5.122724 5.136104 4.722603 5.741168 5.838686 21 H 4.478569 4.519595 3.336538 5.258387 5.675084 22 O 4.520762 3.069523 3.156880 4.410205 4.708311 23 O 3.066139 4.555368 3.995224 3.998164 4.103871 11 12 13 14 15 11 H 0.000000 12 C 2.185439 0.000000 13 H 2.903219 1.097235 0.000000 14 H 2.290483 1.097837 1.744888 0.000000 15 C 4.319033 2.899569 2.888271 3.941631 0.000000 16 C 3.946575 3.259260 3.406540 4.334024 1.381092 17 C 5.809355 4.838569 5.074072 5.819144 2.254446 18 H 4.551987 2.834941 2.435353 3.816326 1.079875 19 H 3.834563 3.504804 3.492520 4.560834 2.202194 20 H 6.753607 5.742780 5.833113 6.758919 2.948799 21 H 6.128655 5.266512 5.679014 6.143908 3.043665 22 O 5.427452 3.988741 4.096600 4.927883 1.387632 23 O 4.933959 4.427116 4.712787 5.449070 2.257683 16 17 18 19 20 16 C 0.000000 17 C 2.253613 0.000000 18 H 2.207483 3.186827 0.000000 19 H 1.080196 3.189233 2.675318 0.000000 20 H 2.947418 1.104047 3.687326 3.689242 0.000000 21 H 3.043523 1.093674 4.019503 4.023645 1.802012 22 O 2.258008 1.425109 2.098268 3.249427 2.081575 23 O 1.387479 1.422497 3.250520 2.104954 2.077330 21 22 23 21 H 0.000000 22 O 2.064620 0.000000 23 O 2.064578 2.297138 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 -0.734972 0.665077 1.455525 2 6 0 -1.081088 1.351823 0.326062 3 6 0 -1.108102 -1.359885 0.255349 4 6 0 -0.754159 -0.746927 1.419539 5 1 0 -0.250862 1.176166 2.283458 6 1 0 -0.927533 2.429344 0.319913 7 1 0 -0.973684 -2.437218 0.181458 8 1 0 -0.283306 -1.310683 2.221046 9 6 0 -2.129390 0.808237 -0.629686 10 1 0 -1.991946 1.224568 -1.635469 11 1 0 -3.108787 1.175278 -0.296824 12 6 0 -2.141359 -0.748479 -0.670172 13 1 0 -2.001642 -1.115817 -1.694607 14 1 0 -3.130123 -1.114128 -0.363757 15 6 0 0.745947 -0.668953 -0.924427 16 6 0 0.762831 0.711915 -0.906192 17 6 0 2.550239 -0.014615 0.258324 18 1 0 0.425936 -1.305888 -1.735621 19 1 0 0.452463 1.369127 -1.705296 20 1 0 3.538167 -0.018599 -0.234529 21 1 0 2.671179 -0.031494 1.345160 22 8 0 1.793053 -1.150249 -0.151482 23 8 0 1.822004 1.146522 -0.122376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9779597 1.0013824 0.9256247 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2178610263 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.005039 -0.012179 -0.000243 Ang= 1.51 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=329173426. 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) = -500.506950305 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0091 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 0.001459963 -0.006335640 0.013360031 2 6 -0.004736486 0.009993363 -0.008059297 3 6 -0.005932794 -0.011790374 -0.010315612 4 6 0.004178172 0.008848002 0.015953528 5 1 0.000292805 0.000032673 -0.000489653 6 1 -0.001252861 0.000323780 -0.002077776 7 1 -0.001029528 -0.000582490 -0.001495298 8 1 0.000278166 -0.000031934 -0.000833105 9 6 0.003473764 -0.000180763 0.000263795 10 1 0.000956469 0.000426931 0.000117068 11 1 0.000102742 -0.000293345 0.000282290 12 6 0.002311105 0.000926384 -0.000899122 13 1 0.000489568 -0.000087203 -0.000142934 14 1 0.000357441 -0.000058060 0.000241212 15 6 -0.000141724 0.000463102 -0.005441471 16 6 -0.001874735 -0.003530739 -0.003948953 17 6 -0.000318446 -0.000928175 -0.000158652 18 1 -0.000719156 0.000050933 -0.000575880 19 1 -0.000587465 0.000994626 0.000446556 20 1 -0.000809740 -0.000256772 -0.000336354 21 1 0.000606870 0.000134690 0.000912990 22 8 0.002000218 0.001005957 0.001905022 23 8 0.000895652 0.000875055 0.001291613 ------------------------------------------------------------------- Cartesian Forces: Max 0.015953528 RMS 0.004081188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017892092 RMS 0.002141251 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 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04753 -0.00076 0.00143 0.00441 0.00463 Eigenvalues --- 0.01236 0.01434 0.01568 0.01764 0.02033 Eigenvalues --- 0.02123 0.02401 0.02717 0.02836 0.03123 Eigenvalues --- 0.03230 0.03572 0.03713 0.03864 0.04125 Eigenvalues --- 0.04168 0.04820 0.05095 0.05591 0.06069 Eigenvalues --- 0.06678 0.06900 0.07657 0.07701 0.08085 Eigenvalues --- 0.09333 0.09646 0.09698 0.10426 0.10574 Eigenvalues --- 0.10698 0.11626 0.13924 0.16709 0.17546 Eigenvalues --- 0.20072 0.20647 0.21827 0.22247 0.22911 Eigenvalues --- 0.25115 0.25808 0.28004 0.31010 0.31042 Eigenvalues --- 0.31370 0.31425 0.31455 0.31610 0.32066 Eigenvalues --- 0.32079 0.32409 0.32633 0.34030 0.34877 Eigenvalues --- 0.37604 0.37666 0.52716 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.67876 0.54163 -0.13563 0.12930 -0.12361 D73 D69 D2 D31 R17 1 0.10839 0.10491 -0.10251 0.10217 -0.09880 RFO step: Lambda0=3.230342881D-05 Lambda=-3.66325130D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07236496 RMS(Int)= 0.01876978 Iteration 2 RMS(Cart)= 0.02441146 RMS(Int)= 0.00261408 Iteration 3 RMS(Cart)= 0.00087617 RMS(Int)= 0.00248040 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00248040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58216 0.01442 0.00000 0.07939 0.07866 2.66082 R2 2.66941 0.00020 0.00000 -0.01165 -0.01237 2.65705 R3 2.05368 -0.00019 0.00000 -0.00071 -0.00071 2.05297 R4 2.05683 0.00024 0.00000 -0.00059 -0.00059 2.05624 R5 2.87082 -0.00277 0.00000 -0.00716 -0.00646 2.86435 R6 4.36194 0.00164 0.00000 -0.00826 -0.00773 4.35421 R7 2.57470 0.01789 0.00000 0.09901 0.09904 2.67374 R8 2.05640 0.00053 0.00000 0.00027 0.00027 2.05667 R9 2.86468 -0.00142 0.00000 -0.01690 -0.01645 2.84823 R10 4.35325 0.00211 0.00000 -0.03819 -0.03914 4.31411 R11 2.05445 -0.00045 0.00000 -0.00106 -0.00106 2.05339 R12 2.07339 0.00010 0.00000 0.00022 0.00022 2.07361 R13 2.07417 -0.00009 0.00000 0.00091 0.00091 2.07508 R14 2.94285 0.00135 0.00000 0.00267 0.00404 2.94689 R15 2.07347 0.00019 0.00000 0.00182 0.00182 2.07529 R16 2.07461 -0.00021 0.00000 0.00000 0.00000 2.07461 R17 2.60989 0.00026 0.00000 0.00850 0.00832 2.61821 R18 2.04067 0.00063 0.00000 0.00043 0.00043 2.04110 R19 2.62224 0.00201 0.00000 -0.01279 -0.01256 2.60968 R20 2.04127 0.00046 0.00000 0.00049 0.00049 2.04176 R21 2.62196 0.00170 0.00000 0.00349 0.00358 2.62553 R22 2.08635 -0.00052 0.00000 -0.00480 -0.00480 2.08155 R23 2.06675 0.00101 0.00000 0.00938 0.00938 2.07612 R24 2.69307 -0.00077 0.00000 0.00552 0.00514 2.69820 R25 2.68813 0.00051 0.00000 -0.00270 -0.00309 2.68504 A1 2.06904 -0.00110 0.00000 -0.00311 -0.00376 2.06527 A2 2.10157 0.00029 0.00000 -0.00497 -0.00478 2.09678 A3 2.08926 0.00063 0.00000 0.00860 0.00902 2.09829 A4 2.05611 0.00030 0.00000 0.03778 0.03633 2.09244 A5 2.11178 -0.00006 0.00000 -0.03617 -0.03616 2.07562 A6 1.67056 0.00351 0.00000 0.04310 0.04280 1.71335 A7 2.03536 -0.00001 0.00000 -0.01131 -0.01012 2.02524 A8 1.73020 0.00123 0.00000 0.02185 0.02040 1.75060 A9 1.68724 -0.00528 0.00000 -0.04246 -0.04292 1.64432 A10 2.06159 0.00060 0.00000 0.00129 -0.00012 2.06147 A11 2.11449 -0.00087 0.00000 -0.01314 -0.01296 2.10153 A12 1.66452 0.00337 0.00000 0.05688 0.05705 1.72157 A13 2.02866 0.00050 0.00000 0.00580 0.00689 2.03554 A14 1.73427 0.00078 0.00000 0.01341 0.01353 1.74780 A15 1.68598 -0.00479 0.00000 -0.05675 -0.05731 1.62867 A16 2.06575 -0.00142 0.00000 0.00449 0.00462 2.07037 A17 2.08711 0.00101 0.00000 0.01503 0.01487 2.10198 A18 2.10502 0.00026 0.00000 -0.01718 -0.01716 2.08786 A19 1.93317 -0.00130 0.00000 -0.00776 -0.00796 1.92521 A20 1.88104 -0.00076 0.00000 -0.00681 -0.00573 1.87530 A21 1.95989 0.00240 0.00000 0.02239 0.02092 1.98081 A22 1.83681 0.00065 0.00000 0.00540 0.00515 1.84196 A23 1.93526 -0.00048 0.00000 0.00370 0.00456 1.93982 A24 1.91273 -0.00064 0.00000 -0.01878 -0.01873 1.89399 A25 1.96282 0.00141 0.00000 0.00877 0.00701 1.96983 A26 1.92645 -0.00090 0.00000 -0.01149 -0.01036 1.91609 A27 1.88509 -0.00037 0.00000 0.00882 0.00878 1.89387 A28 1.93688 -0.00017 0.00000 -0.00237 -0.00215 1.93472 A29 1.90986 -0.00044 0.00000 -0.00288 -0.00213 1.90773 A30 1.83772 0.00039 0.00000 -0.00113 -0.00137 1.83635 A31 1.87859 0.00017 0.00000 -0.01900 -0.01951 1.85909 A32 1.54009 -0.00013 0.00000 0.00024 -0.00005 1.54004 A33 1.79059 -0.00013 0.00000 0.03075 0.03318 1.82376 A34 2.21839 -0.00030 0.00000 -0.01282 -0.01178 2.20661 A35 1.90732 -0.00034 0.00000 0.00339 -0.00043 1.90689 A36 2.02358 0.00073 0.00000 0.00488 0.00691 2.03049 A37 1.84883 0.00187 0.00000 0.03824 0.03836 1.88719 A38 1.56753 -0.00107 0.00000 -0.02774 -0.02982 1.53770 A39 1.79405 -0.00088 0.00000 0.00075 0.00340 1.79745 A40 2.20811 -0.00004 0.00000 0.04121 0.04265 2.25076 A41 1.90707 -0.00014 0.00000 -0.00062 -0.00537 1.90171 A42 2.03384 0.00019 0.00000 -0.04794 -0.04532 1.98852 A43 1.92262 0.00014 0.00000 -0.01539 -0.01560 1.90702 A44 1.92217 -0.00076 0.00000 -0.00178 0.00214 1.92431 A45 1.91939 -0.00024 0.00000 0.00710 0.01073 1.93012 A46 1.90945 0.00042 0.00000 0.00103 0.00359 1.91304 A47 1.91258 0.00013 0.00000 0.00330 0.00613 1.91870 A48 1.87706 0.00032 0.00000 0.00630 -0.00664 1.87042 A49 1.85951 0.00026 0.00000 0.02296 0.00630 1.86581 A50 1.86117 -0.00006 0.00000 0.02084 0.00396 1.86513 D1 -2.99289 -0.00019 0.00000 -0.00128 -0.00195 -2.99484 D2 0.58164 -0.00077 0.00000 0.02579 0.02511 0.60675 D3 -1.18679 0.00329 0.00000 0.05700 0.05789 -1.12889 D4 -0.08227 -0.00101 0.00000 0.00240 0.00158 -0.08069 D5 -2.79092 -0.00160 0.00000 0.02947 0.02864 -2.76228 D6 1.72383 0.00246 0.00000 0.06067 0.06142 1.78526 D7 0.00823 -0.00011 0.00000 0.00800 0.00725 0.01548 D8 2.91158 -0.00078 0.00000 0.01641 0.01599 2.92757 D9 -2.90406 0.00075 0.00000 0.00618 0.00560 -2.89847 D10 -0.00071 0.00008 0.00000 0.01459 0.01434 0.01362 D11 -2.72860 -0.00041 0.00000 -0.09911 -0.09876 -2.82736 D12 1.55389 -0.00007 0.00000 -0.09762 -0.09754 1.45635 D13 -0.55442 -0.00024 0.00000 -0.08351 -0.08317 -0.63759 D14 0.84103 -0.00106 0.00000 -0.08406 -0.08410 0.75693 D15 -1.15967 -0.00072 0.00000 -0.08257 -0.08287 -1.24254 D16 3.01521 -0.00090 0.00000 -0.06847 -0.06850 2.94671 D17 -0.96944 0.00041 0.00000 -0.08320 -0.08223 -1.05166 D18 -2.97014 0.00075 0.00000 -0.08171 -0.08100 -3.05114 D19 1.20474 0.00058 0.00000 -0.06761 -0.06663 1.13811 D20 1.00141 -0.00010 0.00000 -0.03556 -0.03703 0.96438 D21 -3.04494 -0.00011 0.00000 0.00667 0.00601 -3.03893 D22 -0.99918 -0.00029 0.00000 -0.04974 -0.04768 -1.04687 D23 3.08537 0.00131 0.00000 0.01836 0.01758 3.10295 D24 -0.96098 0.00130 0.00000 0.06058 0.06061 -0.90037 D25 1.08477 0.00112 0.00000 0.00418 0.00693 1.09170 D26 -1.13128 0.00027 0.00000 0.00100 0.00068 -1.13060 D27 1.10555 0.00026 0.00000 0.04322 0.04371 1.14927 D28 -3.13187 0.00008 0.00000 -0.01318 -0.00997 3.14134 D29 2.97821 0.00036 0.00000 0.01916 0.01921 2.99741 D30 0.07739 0.00094 0.00000 0.00607 0.00603 0.08342 D31 -0.59410 0.00112 0.00000 0.00494 0.00525 -0.58885 D32 2.78827 0.00170 0.00000 -0.00815 -0.00792 2.78035 D33 1.16960 -0.00261 0.00000 -0.02921 -0.03000 1.13960 D34 -1.73121 -0.00203 0.00000 -0.04230 -0.04317 -1.77439 D35 0.55643 -0.00018 0.00000 -0.05677 -0.05623 0.50020 D36 2.72981 -0.00005 0.00000 -0.06213 -0.06177 2.66804 D37 -1.55286 -0.00027 0.00000 -0.06462 -0.06404 -1.61689 D38 -3.00818 0.00059 0.00000 -0.07168 -0.07153 -3.07972 D39 -0.83481 0.00073 0.00000 -0.07704 -0.07707 -0.91188 D40 1.16571 0.00051 0.00000 -0.07953 -0.07934 1.08637 D41 -1.19537 -0.00096 0.00000 -0.08542 -0.08522 -1.28059 D42 0.97800 -0.00083 0.00000 -0.09078 -0.09075 0.88725 D43 2.97852 -0.00104 0.00000 -0.09326 -0.09302 2.88550 D44 -1.02489 0.00065 0.00000 0.01361 0.01517 -1.00972 D45 3.01422 0.00099 0.00000 0.03132 0.03168 3.04590 D46 0.98604 0.00028 0.00000 0.02392 0.02171 1.00775 D47 -3.11387 -0.00096 0.00000 -0.00429 -0.00342 -3.11729 D48 0.92524 -0.00062 0.00000 0.01342 0.01309 0.93833 D49 -1.10294 -0.00133 0.00000 0.00602 0.00313 -1.09982 D50 1.10914 -0.00046 0.00000 0.00086 0.00070 1.10984 D51 -1.13493 -0.00012 0.00000 0.01858 0.01721 -1.11772 D52 3.12007 -0.00083 0.00000 0.01118 0.00724 3.12731 D53 0.00285 -0.00016 0.00000 0.08727 0.08820 0.09105 D54 -2.16478 0.00010 0.00000 0.09764 0.09824 -2.06653 D55 2.09786 -0.00002 0.00000 0.10210 0.10241 2.20027 D56 2.17587 -0.00045 0.00000 0.09657 0.09713 2.27300 D57 0.00825 -0.00019 0.00000 0.10694 0.10717 0.11542 D58 -2.01230 -0.00031 0.00000 0.11140 0.11133 -1.90097 D59 -2.08710 -0.00032 0.00000 0.09411 0.09486 -1.99224 D60 2.02846 -0.00006 0.00000 0.10447 0.10491 2.13337 D61 0.00791 -0.00018 0.00000 0.10893 0.10907 0.11698 D62 0.01172 0.00021 0.00000 0.01650 0.01583 0.02755 D63 -1.76768 0.00012 0.00000 0.00346 0.00266 -1.76502 D64 1.93334 0.00004 0.00000 0.03532 0.03594 1.96929 D65 1.78395 0.00003 0.00000 -0.00522 -0.00563 1.77832 D66 0.00455 -0.00006 0.00000 -0.01827 -0.01879 -0.01425 D67 -2.57761 -0.00014 0.00000 0.01360 0.01448 -2.56313 D68 -1.92048 0.00044 0.00000 -0.01138 -0.01270 -1.93317 D69 2.58331 0.00034 0.00000 -0.02442 -0.02586 2.55744 D70 0.00115 0.00026 0.00000 0.00744 0.00742 0.00856 D71 -2.08149 -0.00004 0.00000 0.18828 0.18898 -1.89252 D72 -0.09150 -0.00004 0.00000 0.18296 0.18279 0.09129 D73 2.55712 -0.00001 0.00000 0.17123 0.17008 2.72720 D74 2.04781 0.00122 0.00000 -0.15166 -0.15232 1.89549 D75 0.08991 -0.00042 0.00000 -0.19491 -0.19519 -0.10529 D76 -2.55476 -0.00042 0.00000 -0.19684 -0.19689 -2.75165 D77 -1.94600 0.00036 0.00000 -0.31210 -0.31010 -2.25610 D78 2.22158 0.00040 0.00000 -0.29256 -0.29443 1.92715 D79 0.14549 -0.00018 0.00000 -0.30072 -0.29991 -0.15442 D80 1.94836 -0.00053 0.00000 0.31136 0.30891 2.25727 D81 -2.21898 -0.00042 0.00000 0.29891 0.30035 -1.91863 D82 -0.14489 0.00034 0.00000 0.30564 0.30418 0.15929 Item Value Threshold Converged? Maximum Force 0.017892 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.620055 0.001800 NO RMS Displacement 0.090182 0.001200 NO Predicted change in Energy=-3.069110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091238 0.873175 -0.131764 2 6 0 -1.518430 1.542641 -1.294481 3 6 0 -1.538705 -1.209422 -1.292571 4 6 0 -1.110353 -0.532731 -0.126168 5 1 0 -0.563616 1.416009 0.647456 6 1 0 -1.386755 2.619406 -1.379500 7 1 0 -1.421902 -2.290823 -1.330187 8 1 0 -0.609337 -1.086879 0.662892 9 6 0 -2.643937 0.943212 -2.113880 10 1 0 -2.652288 1.374918 -3.122661 11 1 0 -3.589937 1.255946 -1.652280 12 6 0 -2.611066 -0.614891 -2.169090 13 1 0 -2.484673 -0.966869 -3.201648 14 1 0 -3.583338 -1.010063 -1.846960 15 6 0 0.146172 -0.574065 -2.695878 16 6 0 0.137155 0.811184 -2.720350 17 6 0 1.973157 0.149518 -1.586387 18 1 0 -0.273310 -1.231508 -3.443155 19 1 0 -0.266352 1.474760 -3.471503 20 1 0 3.026672 0.140843 -1.907864 21 1 0 1.929263 0.168824 -0.488796 22 8 0 1.298406 -1.011088 -2.072592 23 8 0 1.297813 1.280873 -2.118173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408044 0.000000 3 C 2.425883 2.752138 0.000000 4 C 1.406048 2.416330 1.414882 0.000000 5 H 1.086387 2.167678 3.406961 2.166795 0.000000 6 H 2.166447 1.088113 3.832827 3.403411 2.496852 7 H 3.399476 3.834845 1.088341 2.153511 4.288161 8 H 2.169221 3.401784 2.168543 1.086606 2.503352 9 C 2.518842 1.515749 2.555371 2.912265 3.489448 10 H 3.410878 2.157778 3.356801 3.872423 4.310223 11 H 2.949912 2.121640 3.227225 3.417122 3.804343 12 C 2.945321 2.571718 1.507219 2.536222 4.031071 13 H 3.840782 3.296748 2.144356 3.396440 4.917740 14 H 3.563572 3.329470 2.127819 3.050349 4.607239 15 C 3.193801 3.035664 2.282929 2.860765 3.955007 16 C 2.865932 2.304147 2.988295 3.176817 3.492709 17 C 3.468446 3.770567 3.777064 3.479329 3.609608 18 H 4.007993 3.723309 2.495341 3.491609 4.881263 19 H 3.492305 2.512316 3.683947 3.991695 4.130090 20 H 4.544009 4.795751 4.800465 4.554461 4.587579 21 H 3.122019 3.797774 3.817383 3.140532 3.010147 22 O 3.609384 3.880922 2.949062 3.133610 4.093481 23 O 3.133624 2.945881 3.863809 3.613378 3.336448 6 7 8 9 10 6 H 0.000000 7 H 4.910602 0.000000 8 H 4.302591 2.466193 0.000000 9 C 2.220236 3.544929 3.996415 0.000000 10 H 2.487757 4.261980 4.956260 1.097305 0.000000 11 H 2.605272 4.169375 4.442165 1.098085 1.747958 12 C 3.547262 2.219598 3.499974 1.559427 2.206884 13 H 4.169774 2.526796 4.297204 2.203864 2.349107 14 H 4.268084 2.564996 3.892293 2.183805 2.860490 15 C 3.779017 2.696521 3.480677 3.228864 3.436868 16 C 2.718427 3.739740 3.950472 2.849511 2.874133 17 C 4.175183 4.188952 3.641045 4.714420 5.025583 18 H 4.508656 2.627935 4.122312 3.480842 3.543405 19 H 2.634767 4.483319 4.875742 2.789014 2.413370 20 H 5.089281 5.102599 4.619161 5.730798 5.937109 21 H 4.218373 4.241239 3.057395 4.914746 5.420564 22 O 4.568473 3.096605 3.335881 4.400348 4.733250 23 O 3.089371 4.557935 4.120412 3.956188 4.076903 11 12 13 14 15 11 H 0.000000 12 C 2.173778 0.000000 13 H 2.926270 1.098198 0.000000 14 H 2.274366 1.097835 1.744738 0.000000 15 C 4.289120 2.807407 2.707664 3.849676 0.000000 16 C 3.902537 3.144884 3.204232 4.233417 1.385495 17 C 5.672436 4.683904 4.871101 5.682179 2.256638 18 H 4.516047 2.732867 2.240198 3.681462 1.080102 19 H 3.795217 3.400089 3.309883 4.451504 2.229227 20 H 6.714782 5.694160 5.768520 6.709733 3.070722 21 H 5.744310 4.904302 5.303979 5.798547 2.933003 22 O 5.404813 3.930681 3.948216 4.886955 1.380984 23 O 4.909967 4.344634 4.531386 5.398849 2.258497 16 17 18 19 20 16 C 0.000000 17 C 2.257117 0.000000 18 H 2.205339 3.225125 0.000000 19 H 1.080454 3.213304 2.706426 0.000000 20 H 3.075516 1.101507 3.889774 3.881792 0.000000 21 H 2.933277 1.098638 3.942143 3.927178 1.794114 22 O 2.255831 1.427827 2.096978 3.253438 2.083502 23 O 1.389371 1.420862 3.245930 2.077427 2.081550 21 22 23 21 H 0.000000 22 O 2.073302 0.000000 23 O 2.071292 2.292414 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 -0.773362 0.764138 1.460409 2 6 0 -1.077445 1.387908 0.235243 3 6 0 -1.064230 -1.362561 0.330162 4 6 0 -0.775826 -0.640942 1.512524 5 1 0 -0.341842 1.340775 2.273745 6 1 0 -0.950319 2.463237 0.128027 7 1 0 -0.930798 -2.442614 0.343092 8 1 0 -0.358451 -1.160645 2.370673 9 6 0 -2.098002 0.743850 -0.681898 10 1 0 -1.999974 1.141789 -1.699795 11 1 0 -3.093004 1.056544 -0.338408 12 6 0 -2.040219 -0.814504 -0.679189 13 1 0 -1.796092 -1.198359 -1.678738 14 1 0 -3.037265 -1.214267 -0.452627 15 6 0 0.757667 -0.747147 -0.900170 16 6 0 0.734513 0.636216 -0.973419 17 6 0 2.441738 0.041756 0.378091 18 1 0 0.431478 -1.435537 -1.665898 19 1 0 0.408513 1.268082 -1.786960 20 1 0 3.524377 0.039261 0.175104 21 1 0 2.276462 0.096629 1.462839 22 8 0 1.839124 -1.144899 -0.139012 23 8 0 1.815615 1.144001 -0.263684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062791 1.0144153 0.9487821 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5534900894 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= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 0.032404 0.008281 -0.006497 Ang= 3.90 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=329173426. 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) = -500.506327640 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0095 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 -0.004637064 0.006470796 -0.013597523 2 6 0.005428012 -0.013643581 0.009753796 3 6 0.011025802 0.011221197 0.017690161 4 6 -0.008095147 -0.008069473 -0.016420959 5 1 0.000444959 0.000058732 0.000031082 6 1 0.000798376 -0.000509585 0.001138566 7 1 -0.000023098 0.000265148 -0.000750695 8 1 0.000320965 0.000323757 -0.000154361 9 6 -0.001538735 0.000753892 0.000945146 10 1 -0.000038829 -0.000604187 -0.000014743 11 1 -0.000316865 0.000458827 -0.000503740 12 6 -0.001694791 0.000979578 -0.002016551 13 1 -0.000874624 -0.000084284 -0.000218119 14 1 -0.000291846 0.000718038 -0.000003858 15 6 -0.007718462 -0.000254799 0.002224422 16 6 -0.001221759 0.007944361 0.003604648 17 6 0.000026810 -0.001150484 0.002814012 18 1 0.001481913 -0.000597836 -0.000503840 19 1 -0.000771297 -0.003171034 -0.001671646 20 1 -0.002248571 0.000098889 -0.002180129 21 1 -0.000170537 -0.000163464 -0.000596458 22 8 0.006191075 -0.001219352 0.000531760 23 8 0.003923715 0.000174860 -0.000100972 ------------------------------------------------------------------- Cartesian Forces: Max 0.017690161 RMS 0.005065546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019654456 RMS 0.002298148 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04718 -0.00799 -0.00022 0.00442 0.00447 Eigenvalues --- 0.01232 0.01435 0.01601 0.01771 0.02106 Eigenvalues --- 0.02121 0.02422 0.02780 0.02849 0.03126 Eigenvalues --- 0.03251 0.03598 0.03831 0.03863 0.04120 Eigenvalues --- 0.04183 0.04870 0.05094 0.05549 0.06111 Eigenvalues --- 0.06675 0.06905 0.07661 0.07707 0.08143 Eigenvalues --- 0.09405 0.09676 0.09758 0.10444 0.10629 Eigenvalues --- 0.10746 0.11645 0.13959 0.16748 0.17887 Eigenvalues --- 0.20707 0.20886 0.22095 0.22312 0.23304 Eigenvalues --- 0.25118 0.26268 0.29467 0.31042 0.31136 Eigenvalues --- 0.31396 0.31426 0.31480 0.31617 0.32067 Eigenvalues --- 0.32094 0.32425 0.32642 0.34643 0.35199 Eigenvalues --- 0.37609 0.37667 0.52931 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 -0.67714 -0.54196 0.13637 0.12811 -0.12716 D69 D2 D13 D31 D73 1 -0.11119 0.10641 -0.10531 -0.10216 -0.10102 RFO step: Lambda0=1.383118464D-04 Lambda=-8.86543161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09564202 RMS(Int)= 0.00584070 Iteration 2 RMS(Cart)= 0.00740729 RMS(Int)= 0.00113020 Iteration 3 RMS(Cart)= 0.00002779 RMS(Int)= 0.00113001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66082 -0.01614 0.00000 -0.09339 -0.09353 2.56729 R2 2.65705 -0.00051 0.00000 0.00485 0.00432 2.66136 R3 2.05297 0.00027 0.00000 0.00064 0.00064 2.05362 R4 2.05624 -0.00050 0.00000 -0.00115 -0.00115 2.05509 R5 2.86435 -0.00054 0.00000 0.00038 0.00110 2.86545 R6 4.35421 -0.00245 0.00000 0.06766 0.06698 4.42118 R7 2.67374 -0.01965 0.00000 -0.11554 -0.11593 2.55781 R8 2.05667 -0.00024 0.00000 0.00032 0.00032 2.05699 R9 2.84823 0.00304 0.00000 0.03213 0.03188 2.88011 R10 4.31411 -0.00207 0.00000 -0.00224 -0.00171 4.31240 R11 2.05339 -0.00013 0.00000 -0.00034 -0.00034 2.05305 R12 2.07361 -0.00022 0.00000 -0.00183 -0.00183 2.07178 R13 2.07508 0.00019 0.00000 0.00062 0.00062 2.07570 R14 2.94689 -0.00303 0.00000 -0.01076 -0.00983 2.93706 R15 2.07529 0.00013 0.00000 0.00144 0.00144 2.07674 R16 2.07461 0.00000 0.00000 -0.00125 -0.00125 2.07335 R17 2.61821 0.00129 0.00000 -0.02314 -0.02370 2.59451 R18 2.04110 0.00014 0.00000 0.00266 0.00266 2.04376 R19 2.60968 0.00459 0.00000 0.04127 0.04114 2.65082 R20 2.04176 -0.00050 0.00000 -0.00030 -0.00030 2.04146 R21 2.62553 0.00276 0.00000 0.01347 0.01336 2.63889 R22 2.08155 -0.00152 0.00000 0.00136 0.00136 2.08290 R23 2.07612 -0.00059 0.00000 -0.00307 -0.00307 2.07305 R24 2.69820 -0.00171 0.00000 -0.01493 -0.01465 2.68355 R25 2.68504 -0.00006 0.00000 0.00431 0.00460 2.68964 A1 2.06527 0.00112 0.00000 -0.00075 -0.00127 2.06401 A2 2.09678 -0.00050 0.00000 0.00913 0.00947 2.10625 A3 2.09829 -0.00057 0.00000 -0.00786 -0.00764 2.09064 A4 2.09244 0.00012 0.00000 0.00959 0.00961 2.10205 A5 2.07562 0.00035 0.00000 0.00134 -0.00016 2.07546 A6 1.71335 -0.00091 0.00000 0.01706 0.01762 1.73097 A7 2.02524 -0.00077 0.00000 -0.01178 -0.01045 2.01479 A8 1.75060 -0.00139 0.00000 -0.03161 -0.03130 1.71930 A9 1.64432 0.00306 0.00000 0.01597 0.01525 1.65957 A10 2.06147 0.00078 0.00000 0.02238 0.02209 2.08356 A11 2.10153 0.00000 0.00000 0.02533 0.02488 2.12641 A12 1.72157 -0.00051 0.00000 0.03556 0.03687 1.75844 A13 2.03554 -0.00096 0.00000 -0.03965 -0.03893 1.99661 A14 1.74780 -0.00092 0.00000 -0.00858 -0.01012 1.73768 A15 1.62867 0.00182 0.00000 -0.04773 -0.04985 1.57882 A16 2.07037 0.00160 0.00000 0.00253 0.00149 2.07186 A17 2.10198 -0.00102 0.00000 -0.01307 -0.01283 2.08915 A18 2.08786 -0.00060 0.00000 0.00236 0.00237 2.09023 A19 1.92521 0.00083 0.00000 0.01856 0.02056 1.94577 A20 1.87530 0.00064 0.00000 -0.00638 -0.00659 1.86872 A21 1.98081 -0.00182 0.00000 -0.02250 -0.02557 1.95523 A22 1.84196 -0.00041 0.00000 0.00167 0.00122 1.84318 A23 1.93982 0.00050 0.00000 0.00742 0.00805 1.94787 A24 1.89399 0.00036 0.00000 0.00213 0.00315 1.89715 A25 1.96983 -0.00168 0.00000 -0.01940 -0.02353 1.94630 A26 1.91609 0.00097 0.00000 -0.00598 -0.00565 1.91044 A27 1.89387 0.00080 0.00000 0.01962 0.02186 1.91573 A28 1.93472 0.00063 0.00000 0.00604 0.00765 1.94237 A29 1.90773 -0.00024 0.00000 0.00434 0.00516 1.91288 A30 1.83635 -0.00039 0.00000 -0.00297 -0.00361 1.83274 A31 1.85909 -0.00065 0.00000 0.00436 0.00451 1.86359 A32 1.54004 0.00036 0.00000 0.00453 0.00460 1.54464 A33 1.82376 0.00160 0.00000 0.01950 0.02023 1.84399 A34 2.20661 0.00081 0.00000 -0.00954 -0.01000 2.19661 A35 1.90689 -0.00046 0.00000 -0.00252 -0.00361 1.90329 A36 2.03049 -0.00100 0.00000 -0.00315 -0.00248 2.02802 A37 1.88719 -0.00202 0.00000 -0.02599 -0.02676 1.86043 A38 1.53770 0.00099 0.00000 0.02743 0.02649 1.56419 A39 1.79745 0.00267 0.00000 0.00823 0.00970 1.80715 A40 2.25076 -0.00068 0.00000 -0.04271 -0.04261 2.20815 A41 1.90171 -0.00088 0.00000 0.00701 0.00601 1.90772 A42 1.98852 0.00094 0.00000 0.03204 0.03280 2.02132 A43 1.90702 0.00147 0.00000 0.01148 0.01143 1.91845 A44 1.92431 -0.00130 0.00000 -0.00736 -0.00631 1.91800 A45 1.93012 -0.00158 0.00000 -0.01901 -0.01825 1.91187 A46 1.91304 -0.00001 0.00000 0.00366 0.00448 1.91752 A47 1.91870 0.00029 0.00000 0.00213 0.00325 1.92195 A48 1.87042 0.00112 0.00000 0.00905 0.00519 1.87561 A49 1.86581 -0.00022 0.00000 0.00846 0.00274 1.86855 A50 1.86513 0.00039 0.00000 0.01003 0.00435 1.86948 D1 -2.99484 0.00013 0.00000 0.00584 0.00553 -2.98931 D2 0.60675 0.00104 0.00000 0.01099 0.01068 0.61744 D3 -1.12889 -0.00209 0.00000 -0.01793 -0.01750 -1.14640 D4 -0.08069 0.00032 0.00000 0.00734 0.00724 -0.07345 D5 -2.76228 0.00123 0.00000 0.01249 0.01240 -2.74989 D6 1.78526 -0.00190 0.00000 -0.01643 -0.01579 1.76947 D7 0.01548 0.00039 0.00000 0.04907 0.04955 0.06503 D8 2.92757 0.00020 0.00000 0.00922 0.00967 2.93724 D9 -2.89847 0.00019 0.00000 0.04528 0.04555 -2.85291 D10 0.01362 0.00000 0.00000 0.00543 0.00567 0.01930 D11 -2.82736 0.00005 0.00000 -0.11703 -0.11727 -2.94462 D12 1.45635 -0.00024 0.00000 -0.12504 -0.12566 1.33069 D13 -0.63759 -0.00001 0.00000 -0.10955 -0.11002 -0.74761 D14 0.75693 0.00070 0.00000 -0.11744 -0.11740 0.63953 D15 -1.24254 0.00041 0.00000 -0.12546 -0.12580 -1.36834 D16 2.94671 0.00064 0.00000 -0.10996 -0.11016 2.83655 D17 -1.05166 0.00083 0.00000 -0.08775 -0.08793 -1.13960 D18 -3.05114 0.00054 0.00000 -0.09577 -0.09633 3.13571 D19 1.13811 0.00077 0.00000 -0.08027 -0.08069 1.05742 D20 0.96438 -0.00044 0.00000 -0.03218 -0.03198 0.93240 D21 -3.03893 -0.00125 0.00000 -0.07336 -0.07361 -3.11255 D22 -1.04687 0.00013 0.00000 -0.03333 -0.03225 -1.07911 D23 3.10295 -0.00099 0.00000 -0.02587 -0.02566 3.07729 D24 -0.90037 -0.00180 0.00000 -0.06704 -0.06729 -0.96766 D25 1.09170 -0.00042 0.00000 -0.02702 -0.02593 1.06577 D26 -1.13060 -0.00128 0.00000 -0.03974 -0.03845 -1.16905 D27 1.14927 -0.00209 0.00000 -0.08092 -0.08009 1.06918 D28 3.14134 -0.00072 0.00000 -0.04089 -0.03872 3.10261 D29 2.99741 -0.00016 0.00000 -0.01058 -0.01100 2.98642 D30 0.08342 0.00009 0.00000 0.03102 0.03095 0.11438 D31 -0.58885 -0.00085 0.00000 -0.00062 0.00016 -0.58869 D32 2.78035 -0.00060 0.00000 0.04098 0.04211 2.82246 D33 1.13960 0.00099 0.00000 -0.02896 -0.02965 1.10996 D34 -1.77439 0.00123 0.00000 0.01264 0.01230 -1.76208 D35 0.50020 -0.00016 0.00000 -0.10752 -0.10820 0.39200 D36 2.66804 0.00018 0.00000 -0.11815 -0.11903 2.54901 D37 -1.61689 0.00067 0.00000 -0.11412 -0.11437 -1.73126 D38 -3.07972 -0.00041 0.00000 -0.08280 -0.08350 3.11997 D39 -0.91188 -0.00007 0.00000 -0.09343 -0.09433 -1.00621 D40 1.08637 0.00042 0.00000 -0.08939 -0.08967 0.99670 D41 -1.28059 -0.00066 0.00000 -0.12471 -0.12470 -1.40529 D42 0.88725 -0.00033 0.00000 -0.13534 -0.13553 0.75172 D43 2.88550 0.00016 0.00000 -0.13130 -0.13087 2.75463 D44 -1.00972 0.00087 0.00000 -0.01330 -0.01375 -1.02347 D45 3.04590 0.00001 0.00000 -0.00561 -0.00564 3.04026 D46 1.00775 0.00080 0.00000 -0.00545 -0.00649 1.00126 D47 -3.11729 0.00046 0.00000 -0.04509 -0.04548 3.12042 D48 0.93833 -0.00040 0.00000 -0.03740 -0.03737 0.90096 D49 -1.09982 0.00039 0.00000 -0.03724 -0.03822 -1.13804 D50 1.10984 0.00118 0.00000 0.00817 0.00606 1.11590 D51 -1.11772 0.00032 0.00000 0.01586 0.01417 -1.10355 D52 3.12731 0.00110 0.00000 0.01602 0.01332 3.14063 D53 0.09105 0.00018 0.00000 0.14949 0.14760 0.23865 D54 -2.06653 -0.00033 0.00000 0.16705 0.16639 -1.90015 D55 2.20027 -0.00008 0.00000 0.16465 0.16330 2.36356 D56 2.27300 0.00028 0.00000 0.16280 0.16152 2.43452 D57 0.11542 -0.00023 0.00000 0.18037 0.18031 0.29572 D58 -1.90097 0.00003 0.00000 0.17797 0.17722 -1.72375 D59 -1.99224 0.00027 0.00000 0.17020 0.16942 -1.82281 D60 2.13337 -0.00024 0.00000 0.18777 0.18821 2.32157 D61 0.11698 0.00002 0.00000 0.18536 0.18512 0.30210 D62 0.02755 -0.00063 0.00000 0.02509 0.02447 0.05202 D63 -1.76502 0.00017 0.00000 0.03263 0.03253 -1.73248 D64 1.96929 0.00105 0.00000 0.02517 0.02531 1.99460 D65 1.77832 -0.00034 0.00000 0.03041 0.02972 1.80804 D66 -0.01425 0.00047 0.00000 0.03796 0.03778 0.02353 D67 -2.56313 0.00134 0.00000 0.03049 0.03056 -2.53257 D68 -1.93317 -0.00195 0.00000 0.00153 0.00045 -1.93273 D69 2.55744 -0.00114 0.00000 0.00908 0.00851 2.56595 D70 0.00856 -0.00027 0.00000 0.00161 0.00129 0.00985 D71 -1.89252 0.00053 0.00000 -0.12046 -0.12064 -2.01315 D72 0.09129 0.00037 0.00000 -0.10692 -0.10695 -0.01566 D73 2.72720 -0.00042 0.00000 -0.13491 -0.13576 2.59144 D74 1.89549 -0.00128 0.00000 0.08281 0.08203 1.97752 D75 -0.10529 0.00008 0.00000 0.10543 0.10525 -0.00004 D76 -2.75165 0.00130 0.00000 0.12577 0.12595 -2.62570 D77 -2.25610 0.00156 0.00000 0.19200 0.19231 -2.06378 D78 1.92715 0.00057 0.00000 0.18009 0.17929 2.10645 D79 -0.15442 -0.00042 0.00000 0.17025 0.16982 0.01540 D80 2.25727 -0.00145 0.00000 -0.18297 -0.18375 2.07353 D81 -1.91863 -0.00045 0.00000 -0.17952 -0.17917 -2.09781 D82 0.15929 0.00035 0.00000 -0.16865 -0.16887 -0.00958 Item Value Threshold Converged? Maximum Force 0.019654 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.541059 0.001800 NO RMS Displacement 0.095279 0.001200 NO Predicted change in Energy=-5.950751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167912 0.881530 -0.123934 2 6 0 -1.544509 1.526231 -1.258922 3 6 0 -1.573923 -1.176412 -1.240560 4 6 0 -1.223191 -0.525613 -0.106758 5 1 0 -0.641019 1.410751 0.665549 6 1 0 -1.383990 2.596720 -1.363592 7 1 0 -1.480368 -2.259982 -1.285034 8 1 0 -0.753770 -1.072858 0.705949 9 6 0 -2.680413 0.954139 -2.084570 10 1 0 -2.753230 1.445201 -3.062073 11 1 0 -3.614520 1.198414 -1.560846 12 6 0 -2.577771 -0.590211 -2.226207 13 1 0 -2.298318 -0.879405 -3.248945 14 1 0 -3.564583 -1.041168 -2.063032 15 6 0 0.148547 -0.590373 -2.617978 16 6 0 0.148758 0.780644 -2.690923 17 6 0 2.062834 0.151104 -1.649042 18 1 0 -0.254397 -1.264280 -3.361718 19 1 0 -0.268190 1.382194 -3.485486 20 1 0 3.036737 0.123922 -2.164480 21 1 0 2.215579 0.212723 -0.564466 22 8 0 1.315819 -1.014353 -1.965724 23 8 0 1.315228 1.274049 -2.102751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358551 0.000000 3 C 2.376305 2.702865 0.000000 4 C 1.408333 2.375034 1.353536 0.000000 5 H 1.086727 2.129136 3.346189 2.164461 0.000000 6 H 2.127279 1.087506 3.779913 3.369637 2.464943 7 H 3.363760 3.786846 1.088510 2.112465 4.240704 8 H 2.163297 3.352797 2.114775 1.086429 2.486496 9 C 2.477302 1.516332 2.544783 2.867909 3.454097 10 H 3.385797 2.172309 3.403165 3.867689 4.284600 11 H 2.854999 2.117443 3.147446 3.287110 3.720703 12 C 2.928016 2.546094 1.524088 2.516173 4.014613 13 H 3.760904 3.211775 2.155591 3.339821 4.828532 14 H 3.633304 3.364346 2.158119 3.094337 4.690873 15 C 3.181166 3.032075 2.282022 2.862182 3.925489 16 C 2.886733 2.339589 2.983496 3.204131 3.505237 17 C 3.646532 3.880218 3.892963 3.692498 3.775561 18 H 3.990270 3.724660 2.499636 3.475479 4.850170 19 H 3.515707 2.570472 3.645696 3.995942 4.167842 20 H 4.734645 4.875891 4.878799 4.775258 4.815691 21 H 3.476978 4.042998 4.092325 3.546798 3.332920 22 O 3.627048 3.890451 2.983745 3.184524 4.078473 23 O 3.199339 2.992280 3.885270 3.696801 3.392503 6 7 8 9 10 6 H 0.000000 7 H 4.858294 0.000000 8 H 4.259810 2.429243 0.000000 9 C 2.213277 3.522775 3.950655 0.000000 10 H 2.466912 4.301910 4.953429 1.096338 0.000000 11 H 2.639968 4.073227 4.298945 1.098414 1.748259 12 C 3.510805 2.208673 3.486757 1.554224 2.207342 13 H 4.058817 2.536136 4.250205 2.205368 2.376059 14 H 4.298655 2.536680 3.945749 2.182537 2.799715 15 C 3.752295 2.686578 3.477853 3.266964 3.572267 16 C 2.721995 3.725048 3.973508 2.898615 3.000154 17 C 4.235931 4.301177 3.870055 4.830418 5.183225 18 H 4.491749 2.609032 4.102674 3.526761 3.698005 19 H 2.687474 4.424570 4.881721 2.822165 2.521641 20 H 5.128252 5.182727 4.903018 5.777668 6.006261 21 H 4.390779 4.504832 3.476163 5.179879 5.696149 22 O 4.548778 3.135856 3.380009 4.456339 4.879401 23 O 3.095415 4.579672 4.204465 4.008469 4.183533 11 12 13 14 15 11 H 0.000000 12 C 2.171804 0.000000 13 H 2.983185 1.098963 0.000000 14 H 2.295737 1.097172 1.742407 0.000000 15 C 4.298599 2.754323 2.543385 3.781338 0.000000 16 C 3.951438 3.086935 3.009208 4.183557 1.372956 17 C 5.773819 4.734753 4.758286 5.767211 2.270049 18 H 4.538549 2.672419 2.082897 3.562822 1.081510 19 H 3.864704 3.287907 3.048311 4.331543 2.194825 20 H 6.764475 5.660079 5.535841 6.704114 3.009571 21 H 5.996199 5.136370 5.364181 6.101493 3.022333 22 O 5.419272 3.925276 3.837559 4.881446 1.402754 23 O 4.960020 4.318119 4.359913 5.401330 2.258909 16 17 18 19 20 16 C 0.000000 17 C 2.268374 0.000000 18 H 2.189569 3.210316 0.000000 19 H 1.080296 3.212753 2.649402 0.000000 20 H 3.008130 1.102225 3.767233 3.775029 0.000000 21 H 3.019288 1.097011 4.013345 4.008631 1.800619 22 O 2.260522 1.420074 2.115855 3.249954 2.072856 23 O 1.396441 1.423296 3.239110 2.104961 2.071278 21 22 23 21 H 0.000000 22 O 2.068528 0.000000 23 O 2.074455 2.292500 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 -0.861552 0.738814 1.447024 2 6 0 -1.112347 1.357828 0.263983 3 6 0 -1.089383 -1.344220 0.326361 4 6 0 -0.890177 -0.668786 1.482287 5 1 0 -0.443792 1.291403 2.284341 6 1 0 -0.962007 2.429898 0.160376 7 1 0 -0.969399 -2.426008 0.312498 8 1 0 -0.510595 -1.193197 2.354776 9 6 0 -2.129411 0.748392 -0.681231 10 1 0 -2.094453 1.222908 -1.668940 11 1 0 -3.124259 0.979865 -0.277236 12 6 0 -1.979499 -0.795278 -0.782333 13 1 0 -1.573767 -1.093644 -1.759102 14 1 0 -2.969481 -1.265397 -0.730285 15 6 0 0.773567 -0.741162 -0.845545 16 6 0 0.754940 0.628267 -0.942109 17 6 0 2.542676 0.056949 0.331908 18 1 0 0.476269 -1.434957 -1.620093 19 1 0 0.424177 1.208396 -1.791276 20 1 0 3.571665 0.043495 -0.062935 21 1 0 2.563109 0.138298 1.425708 22 8 0 1.862576 -1.129368 -0.051142 23 8 0 1.832379 1.156133 -0.227596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9425429 0.9894553 0.9277886 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7648163133 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.005509 0.009098 -0.002859 Ang= -1.26 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=329173426. 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) = -500.505105747 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0090 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 0.007985313 -0.002321676 0.015912686 2 6 -0.009886061 0.014026060 -0.017132636 3 6 -0.015802337 -0.017828646 -0.025587108 4 6 0.009088515 0.006435319 0.021448217 5 1 0.000923416 -0.000251462 -0.000075757 6 1 0.000833954 0.000470512 0.001759490 7 1 0.001276555 -0.000304773 0.000507227 8 1 0.000235090 0.000281928 0.000718226 9 6 0.000068945 -0.002827297 -0.000748746 10 1 0.001123641 -0.000725608 -0.000216732 11 1 0.000132064 0.000411818 -0.000242001 12 6 0.001830301 0.001356165 0.000146881 13 1 -0.001936554 0.000451202 0.000185357 14 1 0.000426410 0.000087637 0.001801523 15 6 0.010415202 -0.006018026 0.002530000 16 6 0.006579258 0.004897982 0.000456830 17 6 -0.000469991 0.000753669 -0.001744399 18 1 0.000869838 -0.001387174 0.002259747 19 1 -0.000613892 0.001185426 0.001410949 20 1 -0.000000981 -0.000003640 0.000210210 21 1 -0.000461160 0.000381439 0.000056457 22 8 -0.008209563 -0.000965905 -0.003208571 23 8 -0.004407965 0.001895048 -0.000447849 ------------------------------------------------------------------- Cartesian Forces: Max 0.025587108 RMS 0.006685198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026184650 RMS 0.003049509 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04738 -0.00770 -0.00007 0.00443 0.00536 Eigenvalues --- 0.01233 0.01440 0.01661 0.01771 0.02111 Eigenvalues --- 0.02121 0.02419 0.02779 0.02853 0.03133 Eigenvalues --- 0.03255 0.03593 0.03860 0.04041 0.04146 Eigenvalues --- 0.04214 0.05004 0.05126 0.05576 0.06117 Eigenvalues --- 0.06680 0.06921 0.07662 0.07707 0.08249 Eigenvalues --- 0.09376 0.09679 0.09756 0.10358 0.10617 Eigenvalues --- 0.10728 0.11626 0.13965 0.16656 0.17878 Eigenvalues --- 0.20500 0.20697 0.21912 0.22149 0.23411 Eigenvalues --- 0.25110 0.26060 0.30848 0.31042 0.31128 Eigenvalues --- 0.31420 0.31425 0.31613 0.31768 0.32068 Eigenvalues --- 0.32221 0.32444 0.32650 0.34437 0.35124 Eigenvalues --- 0.37607 0.37667 0.53049 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.67730 0.54202 -0.13661 0.12952 -0.12712 D69 D2 D31 D13 D73 1 0.11052 -0.10610 0.10255 0.10181 0.09450 RFO step: Lambda0=2.128794427D-05 Lambda=-1.10455564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.07159714 RMS(Int)= 0.00471251 Iteration 2 RMS(Cart)= 0.00660017 RMS(Int)= 0.00160064 Iteration 3 RMS(Cart)= 0.00004178 RMS(Int)= 0.00160029 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56729 0.01885 0.00000 0.10367 0.10311 2.67040 R2 2.66136 0.00412 0.00000 -0.00679 -0.00781 2.65355 R3 2.05362 0.00027 0.00000 0.00004 0.00004 2.05366 R4 2.05509 0.00042 0.00000 0.00027 0.00027 2.05536 R5 2.86545 0.00259 0.00000 -0.00822 -0.00783 2.85762 R6 4.42118 0.00066 0.00000 -0.09088 -0.09103 4.33015 R7 2.55781 0.02618 0.00000 0.14301 0.14262 2.70043 R8 2.05699 0.00039 0.00000 0.00005 0.00005 2.05704 R9 2.88011 -0.00025 0.00000 -0.01699 -0.01677 2.86334 R10 4.31240 0.00238 0.00000 0.01479 0.01509 4.32749 R11 2.05305 0.00050 0.00000 0.00052 0.00052 2.05358 R12 2.07178 -0.00021 0.00000 -0.00077 -0.00077 2.07101 R13 2.07570 -0.00014 0.00000 0.00005 0.00005 2.07575 R14 2.93706 0.00287 0.00000 -0.00049 0.00024 2.93730 R15 2.07674 -0.00078 0.00000 -0.00156 -0.00156 2.07518 R16 2.07335 -0.00015 0.00000 0.00056 0.00056 2.07391 R17 2.59451 0.00726 0.00000 0.01386 0.01403 2.60854 R18 2.04376 -0.00101 0.00000 -0.00162 -0.00162 2.04213 R19 2.65082 -0.00911 0.00000 -0.03589 -0.03601 2.61481 R20 2.04146 -0.00014 0.00000 0.00126 0.00126 2.04273 R21 2.63889 -0.00548 0.00000 -0.01912 -0.01904 2.61985 R22 2.08290 -0.00010 0.00000 0.00484 0.00484 2.08774 R23 2.07305 0.00001 0.00000 -0.00622 -0.00622 2.06683 R24 2.68355 0.00296 0.00000 0.00787 0.00782 2.69137 R25 2.68964 0.00097 0.00000 0.00265 0.00284 2.69248 A1 2.06401 -0.00162 0.00000 -0.00621 -0.00703 2.05698 A2 2.10625 0.00097 0.00000 -0.00202 -0.00165 2.10460 A3 2.09064 0.00068 0.00000 0.00785 0.00816 2.09880 A4 2.10205 -0.00164 0.00000 -0.03643 -0.03782 2.06423 A5 2.07546 -0.00018 0.00000 -0.01137 -0.00942 2.06605 A6 1.73097 -0.00098 0.00000 -0.06374 -0.06444 1.66654 A7 2.01479 0.00221 0.00000 0.04526 0.04487 2.05965 A8 1.71930 0.00065 0.00000 -0.00472 -0.00703 1.71227 A9 1.65957 -0.00040 0.00000 0.08064 0.07883 1.73840 A10 2.08356 -0.00073 0.00000 -0.02378 -0.02428 2.05928 A11 2.12641 -0.00114 0.00000 -0.01857 -0.01656 2.10985 A12 1.75844 -0.00273 0.00000 -0.10235 -0.10165 1.65679 A13 1.99661 0.00221 0.00000 0.04471 0.04319 2.03980 A14 1.73768 0.00098 0.00000 0.02976 0.02723 1.76491 A15 1.57882 0.00125 0.00000 0.07791 0.07466 1.65348 A16 2.07186 -0.00177 0.00000 -0.00523 -0.00610 2.06577 A17 2.08915 0.00032 0.00000 0.00287 0.00301 2.09215 A18 2.09023 0.00151 0.00000 -0.00268 -0.00228 2.08795 A19 1.94577 -0.00061 0.00000 0.00192 0.00247 1.94824 A20 1.86872 -0.00147 0.00000 -0.01053 -0.01008 1.85863 A21 1.95523 0.00315 0.00000 0.01361 0.01206 1.96730 A22 1.84318 0.00073 0.00000 0.00522 0.00497 1.84815 A23 1.94787 -0.00187 0.00000 -0.01068 -0.01047 1.93739 A24 1.89715 -0.00006 0.00000 -0.00017 0.00057 1.89772 A25 1.94630 0.00230 0.00000 0.01820 0.01703 1.96333 A26 1.91044 0.00030 0.00000 0.00862 0.00910 1.91955 A27 1.91573 -0.00150 0.00000 -0.00982 -0.00949 1.90624 A28 1.94237 -0.00190 0.00000 -0.01680 -0.01698 1.92539 A29 1.91288 0.00022 0.00000 -0.00010 0.00070 1.91359 A30 1.83274 0.00043 0.00000 -0.00150 -0.00171 1.83103 A31 1.86359 0.00048 0.00000 0.00361 0.00250 1.86609 A32 1.54464 -0.00108 0.00000 -0.00764 -0.00754 1.53710 A33 1.84399 -0.00020 0.00000 -0.01804 -0.01555 1.82844 A34 2.19661 -0.00015 0.00000 0.01714 0.01775 2.21436 A35 1.90329 0.00081 0.00000 -0.00080 -0.00326 1.90003 A36 2.02802 -0.00024 0.00000 -0.00391 -0.00290 2.02512 A37 1.86043 0.00183 0.00000 0.01709 0.01548 1.87591 A38 1.56419 -0.00091 0.00000 0.01747 0.01839 1.58258 A39 1.80715 -0.00186 0.00000 -0.06388 -0.06173 1.74542 A40 2.20815 -0.00088 0.00000 -0.01832 -0.01800 2.19015 A41 1.90772 0.00130 0.00000 0.00887 0.00669 1.91441 A42 2.02132 -0.00006 0.00000 0.02236 0.02379 2.04511 A43 1.91845 0.00018 0.00000 0.00981 0.00971 1.92816 A44 1.91800 -0.00060 0.00000 0.00153 0.00299 1.92100 A45 1.91187 -0.00056 0.00000 0.00273 0.00488 1.91675 A46 1.91752 -0.00059 0.00000 -0.00874 -0.00667 1.91085 A47 1.92195 -0.00126 0.00000 -0.01030 -0.00892 1.91303 A48 1.87561 0.00287 0.00000 0.00480 -0.00238 1.87323 A49 1.86855 -0.00182 0.00000 -0.00278 -0.01266 1.85589 A50 1.86948 -0.00316 0.00000 -0.01362 -0.02252 1.84695 D1 -2.98931 -0.00029 0.00000 -0.00919 -0.00881 -2.99812 D2 0.61744 -0.00179 0.00000 -0.01500 -0.01506 0.60238 D3 -1.14640 -0.00069 0.00000 -0.06873 -0.06681 -1.21320 D4 -0.07345 -0.00007 0.00000 -0.01002 -0.01033 -0.08378 D5 -2.74989 -0.00158 0.00000 -0.01584 -0.01658 -2.76647 D6 1.76947 -0.00048 0.00000 -0.06956 -0.06833 1.70114 D7 0.06503 -0.00020 0.00000 0.02574 0.02534 0.09037 D8 2.93724 0.00028 0.00000 0.00448 0.00371 2.94095 D9 -2.85291 -0.00046 0.00000 0.02786 0.02816 -2.82475 D10 0.01930 0.00003 0.00000 0.00659 0.00653 0.02583 D11 -2.94462 0.00055 0.00000 -0.02686 -0.02628 -2.97090 D12 1.33069 0.00085 0.00000 -0.02802 -0.02767 1.30302 D13 -0.74761 0.00003 0.00000 -0.02897 -0.02885 -0.77646 D14 0.63953 0.00008 0.00000 -0.01200 -0.01115 0.62838 D15 -1.36834 0.00038 0.00000 -0.01316 -0.01254 -1.38088 D16 2.83655 -0.00043 0.00000 -0.01411 -0.01372 2.82283 D17 -1.13960 -0.00087 0.00000 -0.05609 -0.05753 -1.19713 D18 3.13571 -0.00057 0.00000 -0.05725 -0.05893 3.07679 D19 1.05742 -0.00138 0.00000 -0.05820 -0.06011 0.99731 D20 0.93240 0.00250 0.00000 -0.00043 -0.00156 0.93084 D21 -3.11255 0.00163 0.00000 -0.00959 -0.00994 -3.12249 D22 -1.07911 0.00112 0.00000 0.01099 0.01207 -1.06704 D23 3.07729 0.00068 0.00000 -0.05813 -0.05860 3.01868 D24 -0.96766 -0.00018 0.00000 -0.06728 -0.06698 -1.03465 D25 1.06577 -0.00069 0.00000 -0.04671 -0.04497 1.02079 D26 -1.16905 0.00298 0.00000 0.00461 0.00496 -1.16410 D27 1.06918 0.00211 0.00000 -0.00455 -0.00342 1.06576 D28 3.10261 0.00160 0.00000 0.01603 0.01859 3.12120 D29 2.98642 -0.00036 0.00000 -0.01973 -0.01942 2.96700 D30 0.11438 -0.00065 0.00000 0.00067 0.00132 0.11570 D31 -0.58869 0.00108 0.00000 -0.00267 -0.00288 -0.59158 D32 2.82246 0.00079 0.00000 0.01773 0.01786 2.84031 D33 1.10996 0.00051 0.00000 0.01983 0.01797 1.12793 D34 -1.76208 0.00022 0.00000 0.04023 0.03871 -1.72337 D35 0.39200 0.00011 0.00000 -0.02640 -0.02611 0.36589 D36 2.54901 -0.00052 0.00000 -0.02923 -0.02947 2.51954 D37 -1.73126 -0.00067 0.00000 -0.03166 -0.03176 -1.76303 D38 3.11997 0.00085 0.00000 -0.02499 -0.02501 3.09496 D39 -1.00621 0.00022 0.00000 -0.02782 -0.02837 -1.03458 D40 0.99670 0.00007 0.00000 -0.03025 -0.03067 0.96604 D41 -1.40529 0.00272 0.00000 0.04810 0.04982 -1.35547 D42 0.75172 0.00209 0.00000 0.04527 0.04646 0.79818 D43 2.75463 0.00194 0.00000 0.04284 0.04417 2.79880 D44 -1.02347 -0.00207 0.00000 -0.08103 -0.07988 -1.10335 D45 3.04026 -0.00162 0.00000 -0.09721 -0.09652 2.94374 D46 1.00126 -0.00102 0.00000 -0.08880 -0.08973 0.91153 D47 3.12042 -0.00074 0.00000 -0.03268 -0.03150 3.08891 D48 0.90096 -0.00028 0.00000 -0.04886 -0.04815 0.85282 D49 -1.13804 0.00032 0.00000 -0.04045 -0.04135 -1.17939 D50 1.11590 -0.00331 0.00000 -0.09553 -0.09675 1.01915 D51 -1.10355 -0.00286 0.00000 -0.11170 -0.11340 -1.21695 D52 3.14063 -0.00225 0.00000 -0.10330 -0.10660 3.03403 D53 0.23865 -0.00026 0.00000 0.04044 0.04036 0.27901 D54 -1.90015 -0.00092 0.00000 0.02836 0.02878 -1.87137 D55 2.36356 -0.00048 0.00000 0.04004 0.04020 2.40376 D56 2.43452 -0.00009 0.00000 0.04524 0.04478 2.47930 D57 0.29572 -0.00075 0.00000 0.03315 0.03320 0.32892 D58 -1.72375 -0.00031 0.00000 0.04483 0.04462 -1.67913 D59 -1.82281 -0.00030 0.00000 0.04539 0.04521 -1.77760 D60 2.32157 -0.00096 0.00000 0.03331 0.03363 2.35520 D61 0.30210 -0.00052 0.00000 0.04499 0.04505 0.34715 D62 0.05202 0.00111 0.00000 0.05714 0.05736 0.10938 D63 -1.73248 0.00122 0.00000 0.02842 0.02900 -1.70349 D64 1.99460 0.00046 0.00000 -0.00410 -0.00327 1.99132 D65 1.80804 0.00000 0.00000 0.05757 0.05734 1.86538 D66 0.02353 0.00012 0.00000 0.02885 0.02898 0.05251 D67 -2.53257 -0.00065 0.00000 -0.00367 -0.00329 -2.53586 D68 -1.93273 0.00070 0.00000 0.07665 0.07569 -1.85704 D69 2.56595 0.00082 0.00000 0.04793 0.04733 2.61328 D70 0.00985 0.00005 0.00000 0.01541 0.01505 0.02490 D71 -2.01315 -0.00084 0.00000 -0.14778 -0.14590 -2.15906 D72 -0.01566 0.00000 0.00000 -0.15312 -0.15227 -0.16793 D73 2.59144 0.00061 0.00000 -0.12811 -0.12815 2.46329 D74 1.97752 0.00170 0.00000 0.12061 0.11912 2.09664 D75 -0.00004 -0.00001 0.00000 0.12850 0.12839 0.12835 D76 -2.62570 -0.00032 0.00000 0.11452 0.11417 -2.51154 D77 -2.06378 -0.00064 0.00000 0.22240 0.22401 -1.83977 D78 2.10645 -0.00011 0.00000 0.21484 0.21433 2.32077 D79 0.01540 0.00003 0.00000 0.22938 0.23017 0.24557 D80 2.07353 0.00065 0.00000 -0.21426 -0.21480 1.85873 D81 -2.09781 -0.00028 0.00000 -0.20689 -0.20532 -2.30313 D82 -0.00958 0.00001 0.00000 -0.22044 -0.21974 -0.22933 Item Value Threshold Converged? Maximum Force 0.026185 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.333143 0.001800 NO RMS Displacement 0.071626 0.001200 NO Predicted change in Energy=-8.601182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103032 0.858528 -0.159270 2 6 0 -1.536456 1.527237 -1.326260 3 6 0 -1.632535 -1.216671 -1.313959 4 6 0 -1.205060 -0.541636 -0.129200 5 1 0 -0.516869 1.381042 0.592004 6 1 0 -1.336876 2.592846 -1.413590 7 1 0 -1.551870 -2.301880 -1.340897 8 1 0 -0.715814 -1.103093 0.662213 9 6 0 -2.718189 0.961826 -2.081596 10 1 0 -2.852799 1.456752 -3.050095 11 1 0 -3.611688 1.207221 -1.491670 12 6 0 -2.639962 -0.581329 -2.250607 13 1 0 -2.400041 -0.839304 -3.290702 14 1 0 -3.628607 -1.022666 -2.071054 15 6 0 0.191782 -0.607137 -2.556728 16 6 0 0.166867 0.769264 -2.658462 17 6 0 2.062394 0.197316 -1.605338 18 1 0 -0.126258 -1.318549 -3.305426 19 1 0 -0.222427 1.329570 -3.496907 20 1 0 2.966089 0.155517 -2.239485 21 1 0 2.338695 0.290554 -0.551209 22 8 0 1.281426 -0.979362 -1.789432 23 8 0 1.254630 1.306927 -1.987868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413115 0.000000 3 C 2.433131 2.745617 0.000000 4 C 1.404199 2.413092 1.429006 0.000000 5 H 1.086748 2.177308 3.409621 2.165741 0.000000 6 H 2.153104 1.087649 3.822271 3.389987 2.482596 7 H 3.403803 3.829177 1.088537 2.164935 4.286170 8 H 2.161649 3.397957 2.181406 1.086706 2.493077 9 C 2.512914 1.512189 2.552206 2.891679 3.488508 10 H 3.431680 2.170100 3.413268 3.903873 4.327492 11 H 2.861858 2.106266 3.134307 3.272107 3.734945 12 C 2.968001 2.553076 1.515215 2.561422 4.054487 13 H 3.790874 3.194578 2.153829 3.392886 4.853007 14 H 3.684065 3.381393 2.143626 3.142572 4.748958 15 C 3.093949 3.009387 2.290008 2.801490 3.790719 16 C 2.804741 2.291417 2.998245 3.161931 3.377468 17 C 3.542349 3.846856 3.966959 3.660778 3.589166 18 H 3.948677 3.742227 2.499038 3.443228 4.757135 19 H 3.483844 2.545084 3.638270 3.975982 4.099822 20 H 4.623772 4.794634 4.887417 4.726289 4.652981 21 H 3.510228 4.140880 4.315575 3.664538 3.263487 22 O 3.423581 3.799740 2.962019 3.021686 3.804814 23 O 3.017185 2.876877 3.893381 3.594705 3.130406 6 7 8 9 10 6 H 0.000000 7 H 4.899985 0.000000 8 H 4.284231 2.479622 0.000000 9 C 2.239304 3.544110 3.975158 0.000000 10 H 2.503374 4.329098 4.990064 1.095930 0.000000 11 H 2.664737 4.071778 4.285189 1.098441 1.751248 12 C 3.531858 2.229756 3.529745 1.554353 2.199604 13 H 4.053828 2.580748 4.304850 2.192538 2.352606 14 H 4.330844 2.546047 3.995194 2.183387 2.776312 15 C 3.726050 2.718589 3.381018 3.339959 3.711135 16 C 2.671404 3.757920 3.913020 2.948457 3.121602 17 C 4.162975 4.402138 3.814616 4.864696 5.275663 18 H 4.510394 2.618910 4.016984 3.662783 3.898912 19 H 2.679193 4.427554 4.843507 2.892606 2.671081 20 H 5.013799 5.220941 4.853902 5.743351 6.017455 21 H 4.421998 4.741395 3.569968 5.325858 5.878440 22 O 4.444933 3.158766 3.164623 4.455388 4.961425 23 O 2.949455 4.617197 4.088248 3.988881 4.245203 11 12 13 14 15 11 H 0.000000 12 C 2.172361 0.000000 13 H 2.982092 1.098139 0.000000 14 H 2.303989 1.097468 1.740844 0.000000 15 C 4.346565 2.848359 2.703731 3.873488 0.000000 16 C 3.978780 3.141454 3.094549 4.238122 1.380381 17 C 5.764377 4.809866 4.881430 5.838899 2.247549 18 H 4.670916 2.823977 2.323786 3.725275 1.080651 19 H 3.939928 3.324045 3.080347 4.378142 2.192337 20 H 6.703168 5.654279 5.557884 6.701231 2.894662 21 H 6.093587 5.332463 5.589009 6.296282 3.072001 22 O 5.367716 3.968424 3.978268 4.918293 1.383697 23 O 4.892566 4.336172 4.433994 5.411092 2.262054 16 17 18 19 20 16 C 0.000000 17 C 2.242592 0.000000 18 H 2.205323 3.158852 0.000000 19 H 1.080964 3.174971 2.656774 0.000000 20 H 2.896183 1.104787 3.587717 3.623003 0.000000 21 H 3.063742 1.093720 4.031243 4.039312 1.806137 22 O 2.248366 1.424210 2.096392 3.241637 2.080527 23 O 1.386364 1.424797 3.245911 2.111731 2.078016 21 22 23 21 H 0.000000 22 O 2.064874 0.000000 23 O 2.066930 2.295041 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 -0.690507 0.670927 1.468723 2 6 0 -1.044866 1.367171 0.291196 3 6 0 -1.143095 -1.376088 0.233805 4 6 0 -0.795099 -0.729341 1.459643 5 1 0 -0.155388 1.174818 2.269200 6 1 0 -0.839313 2.434083 0.241940 7 1 0 -1.061426 -2.460560 0.187284 8 1 0 -0.359966 -1.309851 2.268714 9 6 0 -2.173985 0.821737 -0.553970 10 1 0 -2.243512 1.339058 -1.517613 11 1 0 -3.104653 1.055391 -0.019334 12 6 0 -2.085543 -0.717290 -0.752933 13 1 0 -1.777026 -0.951811 -1.780419 14 1 0 -3.084200 -1.160560 -0.649819 15 6 0 0.760286 -0.741999 -0.870371 16 6 0 0.742977 0.636426 -0.941776 17 6 0 2.563831 0.036467 0.221734 18 1 0 0.492419 -1.435358 -1.654785 19 1 0 0.410706 1.216656 -1.791136 20 1 0 3.507733 0.007349 -0.351639 21 1 0 2.769363 0.104890 1.293788 22 8 0 1.796196 -1.134033 -0.041024 23 8 0 1.783963 1.156262 -0.188037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9653730 1.0015851 0.9278072 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1537510234 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= 225 RedAO= T EigKep= 1.14D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.019488 -0.018144 0.008471 Ang= -3.20 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=329173426. 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) = -500.505096719 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0096 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 -0.008711942 0.005753254 -0.015216609 2 6 0.012899025 -0.010457878 0.015260776 3 6 0.012416554 0.016821231 0.024305221 4 6 -0.007596882 -0.011204191 -0.022990569 5 1 -0.000856098 0.000139856 -0.000262429 6 1 -0.001618579 0.000055091 -0.000625635 7 1 -0.000282867 0.000471112 -0.000788036 8 1 -0.001015664 -0.000682265 -0.000473932 9 6 -0.000471709 -0.000222392 0.002133018 10 1 0.001093053 -0.000229857 -0.000148108 11 1 -0.000961122 -0.000009526 -0.001002411 12 6 0.002007486 -0.000248268 -0.000884498 13 1 0.000473856 -0.001417237 -0.000598473 14 1 -0.000259188 0.000902605 0.000795319 15 6 -0.005523248 -0.009159948 -0.000539453 16 6 -0.011204744 0.008443373 -0.002152778 17 6 -0.000343965 0.000487176 -0.000191830 18 1 -0.000834860 0.000346810 -0.001218801 19 1 0.001482822 0.001367672 -0.000186587 20 1 -0.000694144 -0.000244394 0.000226791 21 1 0.000260581 -0.000002421 0.000155231 22 8 0.004725678 0.000777256 0.003350595 23 8 0.005015957 -0.001687059 0.001053199 ------------------------------------------------------------------- Cartesian Forces: Max 0.024305221 RMS 0.006593016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026919301 RMS 0.002944590 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04772 -0.00493 0.00049 0.00441 0.00512 Eigenvalues --- 0.01234 0.01438 0.01665 0.01771 0.02116 Eigenvalues --- 0.02124 0.02417 0.02833 0.02867 0.03135 Eigenvalues --- 0.03296 0.03585 0.03858 0.04093 0.04152 Eigenvalues --- 0.04261 0.05078 0.05277 0.05585 0.06170 Eigenvalues --- 0.06679 0.06962 0.07659 0.07720 0.08479 Eigenvalues --- 0.09298 0.09658 0.09737 0.10295 0.10615 Eigenvalues --- 0.10683 0.11609 0.13927 0.16571 0.17776 Eigenvalues --- 0.19734 0.20639 0.21648 0.21980 0.23425 Eigenvalues --- 0.25125 0.25623 0.30933 0.31041 0.31266 Eigenvalues --- 0.31424 0.31429 0.31608 0.31977 0.32068 Eigenvalues --- 0.32412 0.32628 0.33801 0.34601 0.35335 Eigenvalues --- 0.37622 0.37667 0.52981 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.68333 0.53793 -0.13257 -0.12785 0.12549 D73 D13 D69 D2 D31 1 0.10994 0.10530 0.10434 -0.10407 0.10190 RFO step: Lambda0=2.553769670D-04 Lambda=-7.25878301D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07926018 RMS(Int)= 0.01162470 Iteration 2 RMS(Cart)= 0.01579782 RMS(Int)= 0.00193537 Iteration 3 RMS(Cart)= 0.00032732 RMS(Int)= 0.00191344 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00191344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67040 -0.01820 0.00000 -0.06862 -0.06893 2.60147 R2 2.65355 0.00098 0.00000 0.01792 0.01746 2.67101 R3 2.05366 -0.00058 0.00000 -0.00193 -0.00193 2.05172 R4 2.05536 -0.00019 0.00000 -0.00014 -0.00014 2.05522 R5 2.85762 -0.00164 0.00000 0.01208 0.01224 2.86987 R6 4.33015 -0.00384 0.00000 0.01434 0.01436 4.34451 R7 2.70043 -0.02692 0.00000 -0.11900 -0.11916 2.58127 R8 2.05704 -0.00047 0.00000 -0.00067 -0.00067 2.05637 R9 2.86334 -0.00180 0.00000 -0.01121 -0.01062 2.85272 R10 4.32749 -0.00401 0.00000 0.03401 0.03369 4.36118 R11 2.05358 -0.00045 0.00000 -0.00108 -0.00108 2.05250 R12 2.07101 -0.00011 0.00000 0.00048 0.00048 2.07149 R13 2.07575 0.00024 0.00000 0.00005 0.00005 2.07581 R14 2.93730 -0.00239 0.00000 -0.00732 -0.00632 2.93098 R15 2.07518 0.00100 0.00000 0.00244 0.00244 2.07762 R16 2.07391 0.00000 0.00000 0.00045 0.00045 2.07436 R17 2.60854 0.00571 0.00000 0.01561 0.01547 2.62401 R18 2.04213 0.00086 0.00000 0.00219 0.00219 2.04432 R19 2.61481 0.00518 0.00000 0.01070 0.01022 2.62503 R20 2.04273 0.00032 0.00000 0.00020 0.00020 2.04292 R21 2.61985 0.00409 0.00000 0.02908 0.02981 2.64966 R22 2.08774 -0.00069 0.00000 0.00442 0.00442 2.09217 R23 2.06683 0.00021 0.00000 -0.00068 -0.00068 2.06615 R24 2.69137 -0.00092 0.00000 -0.00329 -0.00406 2.68731 R25 2.69248 -0.00097 0.00000 -0.02217 -0.02200 2.67048 A1 2.05698 0.00164 0.00000 0.01516 0.01502 2.07200 A2 2.10460 -0.00112 0.00000 -0.00657 -0.00667 2.09792 A3 2.09880 -0.00051 0.00000 -0.01412 -0.01425 2.08455 A4 2.06423 0.00201 0.00000 0.03431 0.03346 2.09769 A5 2.06605 -0.00179 0.00000 -0.00810 -0.00785 2.05820 A6 1.66654 0.00201 0.00000 0.04232 0.04226 1.70880 A7 2.05965 -0.00053 0.00000 -0.01712 -0.01676 2.04290 A8 1.71227 -0.00060 0.00000 0.01162 0.01019 1.72246 A9 1.73840 -0.00068 0.00000 -0.07251 -0.07350 1.66491 A10 2.05928 0.00045 0.00000 0.01704 0.01668 2.07596 A11 2.10985 0.00038 0.00000 0.01602 0.01623 2.12608 A12 1.65679 0.00272 0.00000 0.02697 0.02735 1.68414 A13 2.03980 -0.00098 0.00000 -0.01872 -0.01921 2.02059 A14 1.76491 -0.00099 0.00000 -0.01291 -0.01332 1.75159 A15 1.65348 -0.00139 0.00000 -0.04917 -0.05024 1.60324 A16 2.06577 0.00256 0.00000 0.01318 0.01316 2.07893 A17 2.09215 -0.00019 0.00000 -0.00717 -0.00737 2.08479 A18 2.08795 -0.00216 0.00000 -0.00170 -0.00172 2.08623 A19 1.94824 -0.00028 0.00000 -0.01227 -0.01176 1.93648 A20 1.85863 0.00149 0.00000 0.01552 0.01564 1.87427 A21 1.96730 -0.00147 0.00000 0.00539 0.00440 1.97169 A22 1.84815 -0.00024 0.00000 -0.00096 -0.00107 1.84708 A23 1.93739 0.00157 0.00000 -0.00123 -0.00094 1.93645 A24 1.89772 -0.00103 0.00000 -0.00602 -0.00584 1.89187 A25 1.96333 -0.00120 0.00000 -0.00249 -0.00313 1.96021 A26 1.91955 -0.00047 0.00000 -0.00543 -0.00547 1.91408 A27 1.90624 0.00074 0.00000 -0.00245 -0.00222 1.90402 A28 1.92539 0.00222 0.00000 0.02155 0.02188 1.94727 A29 1.91359 -0.00124 0.00000 -0.01553 -0.01550 1.89808 A30 1.83103 0.00002 0.00000 0.00451 0.00450 1.83553 A31 1.86609 -0.00123 0.00000 -0.01177 -0.01189 1.85420 A32 1.53710 0.00063 0.00000 -0.00491 -0.00471 1.53239 A33 1.82844 0.00094 0.00000 -0.03235 -0.03051 1.79793 A34 2.21436 0.00081 0.00000 0.01028 0.01060 2.22496 A35 1.90003 -0.00135 0.00000 -0.00614 -0.01010 1.88993 A36 2.02512 0.00051 0.00000 0.02366 0.02526 2.05039 A37 1.87591 -0.00209 0.00000 0.00076 0.00010 1.87601 A38 1.58258 0.00059 0.00000 -0.00544 -0.00618 1.57640 A39 1.74542 0.00245 0.00000 -0.01948 -0.01722 1.72820 A40 2.19015 0.00251 0.00000 0.06181 0.06249 2.25264 A41 1.91441 -0.00254 0.00000 -0.02300 -0.02606 1.88835 A42 2.04511 -0.00034 0.00000 -0.02758 -0.02614 2.01897 A43 1.92816 0.00002 0.00000 -0.00298 -0.00317 1.92499 A44 1.92100 -0.00024 0.00000 0.00330 0.00583 1.92683 A45 1.91675 0.00026 0.00000 0.01080 0.01299 1.92975 A46 1.91085 -0.00022 0.00000 -0.00250 0.00021 1.91106 A47 1.91303 -0.00025 0.00000 0.00448 0.00742 1.92045 A48 1.87323 0.00045 0.00000 -0.01335 -0.02384 1.84940 A49 1.85589 0.00106 0.00000 -0.02265 -0.03605 1.81984 A50 1.84695 0.00227 0.00000 -0.01000 -0.02145 1.82550 D1 -2.99812 -0.00020 0.00000 0.00025 0.00030 -2.99781 D2 0.60238 0.00065 0.00000 -0.01621 -0.01641 0.58597 D3 -1.21320 0.00069 0.00000 0.04524 0.04638 -1.16682 D4 -0.08378 -0.00021 0.00000 -0.02868 -0.02892 -0.11270 D5 -2.76647 0.00065 0.00000 -0.04514 -0.04563 -2.81210 D6 1.70114 0.00068 0.00000 0.01631 0.01715 1.71829 D7 0.09037 -0.00037 0.00000 -0.02961 -0.02953 0.06084 D8 2.94095 0.00009 0.00000 -0.01344 -0.01381 2.92714 D9 -2.82475 -0.00028 0.00000 -0.00178 -0.00152 -2.82627 D10 0.02583 0.00018 0.00000 0.01438 0.01420 0.04003 D11 -2.97090 0.00039 0.00000 0.05629 0.05605 -2.91485 D12 1.30302 -0.00003 0.00000 0.05478 0.05447 1.35748 D13 -0.77646 0.00112 0.00000 0.04907 0.04887 -0.72759 D14 0.62838 0.00058 0.00000 0.02630 0.02664 0.65503 D15 -1.38088 0.00015 0.00000 0.02479 0.02506 -1.35583 D16 2.82283 0.00130 0.00000 0.01908 0.01946 2.84228 D17 -1.19713 0.00184 0.00000 0.06106 0.06100 -1.13614 D18 3.07679 0.00142 0.00000 0.05955 0.05941 3.13619 D19 0.99731 0.00257 0.00000 0.05384 0.05381 1.05112 D20 0.93084 -0.00365 0.00000 -0.06183 -0.06279 0.86805 D21 -3.12249 -0.00124 0.00000 0.00290 0.00235 -3.12014 D22 -1.06704 -0.00120 0.00000 -0.02845 -0.02710 -1.09414 D23 3.01868 -0.00127 0.00000 -0.01509 -0.01556 3.00312 D24 -1.03465 0.00115 0.00000 0.04964 0.04958 -0.98506 D25 1.02079 0.00119 0.00000 0.01829 0.02013 1.04093 D26 -1.16410 -0.00216 0.00000 -0.04893 -0.04848 -1.21258 D27 1.06576 0.00025 0.00000 0.01580 0.01666 1.08241 D28 3.12120 0.00029 0.00000 -0.01555 -0.01279 3.10841 D29 2.96700 0.00076 0.00000 0.00719 0.00644 2.97344 D30 0.11570 -0.00003 0.00000 -0.00799 -0.00833 0.10736 D31 -0.59158 0.00013 0.00000 0.04106 0.04103 -0.55055 D32 2.84031 -0.00067 0.00000 0.02588 0.02626 2.86657 D33 1.12793 0.00024 0.00000 0.00260 0.00158 1.12950 D34 -1.72337 -0.00056 0.00000 -0.01258 -0.01319 -1.73657 D35 0.36589 -0.00074 0.00000 -0.01507 -0.01541 0.35048 D36 2.51954 0.00093 0.00000 0.00704 0.00666 2.52620 D37 -1.76303 0.00111 0.00000 0.00809 0.00781 -1.75522 D38 3.09496 -0.00105 0.00000 0.02651 0.02606 3.12102 D39 -1.03458 0.00062 0.00000 0.04863 0.04813 -0.98645 D40 0.96604 0.00080 0.00000 0.04967 0.04928 1.01532 D41 -1.35547 -0.00315 0.00000 -0.01927 -0.01876 -1.37423 D42 0.79818 -0.00148 0.00000 0.00284 0.00331 0.80149 D43 2.79880 -0.00131 0.00000 0.00389 0.00446 2.80326 D44 -1.10335 0.00184 0.00000 -0.00505 -0.00460 -1.10795 D45 2.94374 0.00100 0.00000 -0.01191 -0.01194 2.93180 D46 0.91153 0.00021 0.00000 -0.03210 -0.03422 0.87731 D47 3.08891 0.00083 0.00000 -0.02750 -0.02659 3.06232 D48 0.85282 -0.00002 0.00000 -0.03436 -0.03393 0.81889 D49 -1.17939 -0.00081 0.00000 -0.05454 -0.05621 -1.23560 D50 1.01915 0.00242 0.00000 0.00778 0.00768 1.02683 D51 -1.21695 0.00158 0.00000 0.00092 0.00034 -1.21660 D52 3.03403 0.00078 0.00000 -0.01927 -0.02193 3.01210 D53 0.27901 0.00043 0.00000 -0.02038 -0.02077 0.25824 D54 -1.87137 0.00026 0.00000 -0.02744 -0.02768 -1.89905 D55 2.40376 -0.00031 0.00000 -0.03617 -0.03640 2.36736 D56 2.47930 0.00017 0.00000 -0.03354 -0.03379 2.44551 D57 0.32892 0.00000 0.00000 -0.04060 -0.04070 0.28822 D58 -1.67913 -0.00057 0.00000 -0.04933 -0.04942 -1.72855 D59 -1.77760 0.00014 0.00000 -0.03897 -0.03905 -1.81665 D60 2.35520 -0.00002 0.00000 -0.04604 -0.04596 2.30924 D61 0.34715 -0.00059 0.00000 -0.05476 -0.05468 0.29247 D62 0.10938 -0.00041 0.00000 0.02346 0.02341 0.13279 D63 -1.70349 -0.00076 0.00000 -0.00087 -0.00096 -1.70445 D64 1.99132 0.00028 0.00000 -0.00887 -0.00753 1.98379 D65 1.86538 -0.00022 0.00000 0.01191 0.01201 1.87739 D66 0.05251 -0.00057 0.00000 -0.01242 -0.01236 0.04015 D67 -2.53586 0.00047 0.00000 -0.02042 -0.01893 -2.55479 D68 -1.85704 -0.00025 0.00000 0.06966 0.06865 -1.78838 D69 2.61328 -0.00059 0.00000 0.04533 0.04428 2.65756 D70 0.02490 0.00045 0.00000 0.03732 0.03772 0.06262 D71 -2.15906 0.00099 0.00000 -0.15708 -0.15473 -2.31378 D72 -0.16793 -0.00056 0.00000 -0.18919 -0.18675 -0.35467 D73 2.46329 -0.00038 0.00000 -0.14209 -0.14054 2.32275 D74 2.09664 -0.00224 0.00000 0.11534 0.11380 2.21044 D75 0.12835 -0.00017 0.00000 0.13135 0.12966 0.25801 D76 -2.51154 -0.00033 0.00000 0.09231 0.09229 -2.41925 D77 -1.83977 0.00017 0.00000 0.26333 0.26453 -1.57524 D78 2.32077 0.00045 0.00000 0.26654 0.26460 2.58538 D79 0.24557 0.00061 0.00000 0.27025 0.26921 0.51478 D80 1.85873 -0.00036 0.00000 -0.24525 -0.24697 1.61176 D81 -2.30313 -0.00033 0.00000 -0.23917 -0.23758 -2.54071 D82 -0.22933 -0.00048 0.00000 -0.24741 -0.24701 -0.47634 Item Value Threshold Converged? Maximum Force 0.026919 0.000450 NO RMS Force 0.002945 0.000300 NO Maximum Displacement 0.519136 0.001800 NO RMS Displacement 0.091479 0.001200 NO Predicted change in Energy=-5.749295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194332 0.848544 -0.120276 2 6 0 -1.548713 1.529557 -1.262978 3 6 0 -1.653864 -1.208919 -1.259589 4 6 0 -1.286595 -0.561865 -0.114050 5 1 0 -0.633943 1.350071 0.662817 6 1 0 -1.362151 2.598027 -1.342915 7 1 0 -1.571984 -2.293215 -1.301331 8 1 0 -0.827551 -1.123476 0.694380 9 6 0 -2.671667 0.959172 -2.111497 10 1 0 -2.707984 1.446614 -3.092672 11 1 0 -3.618708 1.212377 -1.615882 12 6 0 -2.594275 -0.582694 -2.260764 13 1 0 -2.299931 -0.875974 -3.278649 14 1 0 -3.599107 -1.001697 -2.120383 15 6 0 0.193417 -0.605054 -2.504181 16 6 0 0.149366 0.778100 -2.618456 17 6 0 2.095518 0.206154 -1.698210 18 1 0 -0.114684 -1.336455 -3.239327 19 1 0 -0.224747 1.382895 -3.432687 20 1 0 2.838896 0.120827 -2.514200 21 1 0 2.600838 0.309785 -0.734185 22 8 0 1.254220 -0.940060 -1.672268 23 8 0 1.241381 1.310257 -1.918240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376639 0.000000 3 C 2.396322 2.740496 0.000000 4 C 1.413438 2.400581 1.365952 0.000000 5 H 1.085725 2.139558 3.359213 2.164481 0.000000 6 H 2.140958 1.087577 3.819015 3.391274 2.471972 7 H 3.377598 3.823036 1.088185 2.118645 4.243976 8 H 2.164961 3.374894 2.123226 1.086134 2.481313 9 C 2.481878 1.518667 2.542103 2.867363 3.464382 10 H 3.388800 2.167618 3.394587 3.863486 4.291231 11 H 2.871727 2.123682 3.138508 3.292748 3.757693 12 C 2.930865 2.559371 1.509597 2.513730 4.015695 13 H 3.764523 3.227048 2.145894 3.337694 4.823479 14 H 3.634111 3.368458 2.137260 3.092982 4.697788 15 C 3.117981 3.021948 2.307837 2.811588 3.812731 16 C 2.837497 2.299017 3.007723 3.182693 3.421618 17 C 3.704816 3.901441 4.031462 3.812887 3.785889 18 H 3.958325 3.765158 2.510916 3.426473 4.765897 19 H 3.492520 2.545983 3.671815 3.990359 4.116026 20 H 4.746301 4.775059 4.850481 4.821459 4.864677 21 H 3.882069 4.357320 4.548076 4.031932 3.673910 22 O 3.406345 3.758052 2.949498 3.004465 3.776569 23 O 3.062442 2.874384 3.893907 3.626376 3.190655 6 7 8 9 10 6 H 0.000000 7 H 4.895918 0.000000 8 H 4.276208 2.430089 0.000000 9 C 2.234144 3.527562 3.951092 0.000000 10 H 2.489712 4.299503 4.948045 1.096185 0.000000 11 H 2.662065 4.071511 4.310925 1.098469 1.750769 12 C 3.532359 2.211668 3.485202 1.551006 2.196154 13 H 4.085974 2.539344 4.244304 2.206398 2.365484 14 H 4.308879 2.539310 3.952119 2.169154 2.780948 15 C 3.745406 2.722752 3.397342 3.287812 3.601916 16 C 2.687717 3.759101 3.942745 2.871936 2.972581 17 C 4.219334 4.455887 4.004590 4.843955 5.153339 18 H 4.542323 2.606711 4.003447 3.616637 3.806860 19 H 2.671588 4.457747 4.865999 2.812916 2.507217 20 H 5.015699 5.172477 5.028530 5.588497 5.732384 21 H 4.616480 4.950728 3.981066 5.487987 5.919327 22 O 4.412701 3.155321 3.157283 4.383216 4.838679 23 O 2.961036 4.613091 4.126659 3.933517 4.122544 11 12 13 14 15 11 H 0.000000 12 C 2.165090 0.000000 13 H 2.977445 1.099428 0.000000 14 H 2.270909 1.097706 1.745063 0.000000 15 C 4.315604 2.798389 2.624878 3.832475 0.000000 16 C 3.923281 3.083386 3.028344 4.179330 1.388566 17 C 5.802728 4.788832 4.794660 5.836599 2.219377 18 H 4.627127 2.770219 2.233583 3.674956 1.081810 19 H 3.853418 3.294177 3.071255 4.335288 2.233591 20 H 6.610531 5.484389 5.290136 6.546987 2.743276 21 H 6.346245 5.487819 5.647819 6.486975 3.124978 22 O 5.327437 3.909597 3.900840 4.874360 1.389104 23 O 4.870469 4.291019 4.378494 5.368083 2.260525 16 17 18 19 20 16 C 0.000000 17 C 2.227439 0.000000 18 H 2.219582 3.104783 0.000000 19 H 1.081069 3.126782 2.728436 0.000000 20 H 2.770641 1.107127 3.372405 3.438364 0.000000 21 H 3.127221 1.093358 4.044737 4.051840 1.805777 22 O 2.251232 1.422062 2.118183 3.268415 2.084593 23 O 1.402138 1.413155 3.254115 2.109113 2.078934 21 22 23 21 H 0.000000 22 O 2.062884 0.000000 23 O 2.061808 2.263756 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 -0.788840 0.599509 1.494257 2 6 0 -1.043488 1.359006 0.374681 3 6 0 -1.172210 -1.372038 0.187204 4 6 0 -0.893479 -0.806834 1.399094 5 1 0 -0.289494 1.040621 2.351504 6 1 0 -0.841839 2.427705 0.381337 7 1 0 -1.096581 -2.452290 0.080049 8 1 0 -0.506377 -1.426705 2.202586 9 6 0 -2.098813 0.861357 -0.597423 10 1 0 -2.051228 1.412661 -1.543691 11 1 0 -3.080707 1.094682 -0.163742 12 6 0 -2.022888 -0.668304 -0.842353 13 1 0 -1.649508 -0.898175 -1.850564 14 1 0 -3.039375 -1.081525 -0.811384 15 6 0 0.775066 -0.713623 -0.861945 16 6 0 0.752372 0.674532 -0.887009 17 6 0 2.612472 0.016200 0.146486 18 1 0 0.521294 -1.390769 -1.666547 19 1 0 0.450761 1.336682 -1.686570 20 1 0 3.418812 -0.025732 -0.611002 21 1 0 3.038822 0.049200 1.152750 22 8 0 1.761975 -1.117360 0.028345 23 8 0 1.788558 1.144213 -0.067430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743988 1.0043110 0.9312112 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9799941266 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= 225 RedAO= T EigKep= 9.97D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 -0.021239 0.011580 0.003455 Ang= -2.80 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=329173426. 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) = -500.506575589 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0092 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 0.003771894 0.001304201 0.003204797 2 6 -0.005394616 -0.003091478 -0.003431801 3 6 -0.005026816 -0.007797690 -0.009002335 4 6 0.004888075 0.005289991 0.011127688 5 1 -0.000205441 -0.000019765 0.000896750 6 1 -0.000002482 -0.000272117 0.000538047 7 1 0.000409600 -0.000310443 -0.000298726 8 1 -0.000190950 0.000412765 0.000662966 9 6 -0.000275509 0.002657835 -0.000874267 10 1 0.000169881 -0.000211851 -0.000172319 11 1 0.000266764 0.000964271 -0.000410351 12 6 -0.001679441 -0.000027544 -0.002190703 13 1 -0.001169664 0.000574445 0.000181704 14 1 0.000248518 -0.000451147 0.000236664 15 6 -0.001974993 0.006498169 -0.003224362 16 6 0.005257783 -0.002665772 0.002433947 17 6 -0.000393219 -0.001657764 0.004373825 18 1 -0.001347000 0.000026019 0.001163330 19 1 -0.001260007 -0.002175844 -0.000545974 20 1 -0.001620922 -0.000243665 -0.000248214 21 1 -0.001118885 0.000089270 0.000131828 22 8 0.006078835 -0.001806664 -0.002250277 23 8 0.000568595 0.002914777 -0.002302215 ------------------------------------------------------------------- Cartesian Forces: Max 0.011127688 RMS 0.003028745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013174415 RMS 0.001440266 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04804 0.00001 0.00247 0.00440 0.00530 Eigenvalues --- 0.01234 0.01437 0.01675 0.01769 0.02113 Eigenvalues --- 0.02129 0.02406 0.02840 0.02889 0.03129 Eigenvalues --- 0.03314 0.03571 0.03858 0.04080 0.04137 Eigenvalues --- 0.04238 0.05051 0.05336 0.05564 0.06268 Eigenvalues --- 0.06677 0.06992 0.07663 0.07742 0.08472 Eigenvalues --- 0.09175 0.09590 0.09721 0.10303 0.10578 Eigenvalues --- 0.10624 0.11583 0.13821 0.16464 0.17686 Eigenvalues --- 0.18656 0.20638 0.21026 0.22100 0.23339 Eigenvalues --- 0.24856 0.25117 0.30717 0.31041 0.31265 Eigenvalues --- 0.31422 0.31429 0.31601 0.31979 0.32069 Eigenvalues --- 0.32394 0.32595 0.33120 0.34753 0.36138 Eigenvalues --- 0.37651 0.37667 0.52974 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.68169 0.53767 -0.13411 -0.12925 0.12678 D69 D13 D2 D31 D73 1 0.10920 0.10639 -0.10460 0.10386 0.10224 RFO step: Lambda0=6.055132027D-05 Lambda=-2.84420858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04510733 RMS(Int)= 0.00169370 Iteration 2 RMS(Cart)= 0.00227332 RMS(Int)= 0.00052383 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00052382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60147 0.00416 0.00000 0.01161 0.01159 2.61306 R2 2.67101 -0.00019 0.00000 -0.00559 -0.00564 2.66537 R3 2.05172 0.00053 0.00000 0.00104 0.00104 2.05276 R4 2.05522 -0.00031 0.00000 0.00049 0.00049 2.05571 R5 2.86987 0.00024 0.00000 -0.00808 -0.00785 2.86202 R6 4.34451 0.00197 0.00000 -0.01574 -0.01561 4.32891 R7 2.58127 0.01317 0.00000 0.04564 0.04562 2.62689 R8 2.05637 0.00035 0.00000 0.00024 0.00024 2.05661 R9 2.85272 0.00297 0.00000 0.01072 0.01063 2.86335 R10 4.36118 0.00199 0.00000 -0.01674 -0.01694 4.34424 R11 2.05250 0.00020 0.00000 0.00026 0.00026 2.05276 R12 2.07149 0.00005 0.00000 0.00059 0.00059 2.07208 R13 2.07581 -0.00019 0.00000 -0.00066 -0.00066 2.07515 R14 2.93098 0.00117 0.00000 0.00509 0.00522 2.93620 R15 2.07762 -0.00063 0.00000 -0.00224 -0.00224 2.07538 R16 2.07436 -0.00003 0.00000 -0.00009 -0.00009 2.07427 R17 2.62401 -0.00342 0.00000 -0.00261 -0.00283 2.62118 R18 2.04432 -0.00043 0.00000 -0.00173 -0.00173 2.04259 R19 2.62503 0.00309 0.00000 0.01286 0.01259 2.63761 R20 2.04292 -0.00037 0.00000 -0.00004 -0.00004 2.04288 R21 2.64966 0.00040 0.00000 -0.01095 -0.01074 2.63891 R22 2.09217 -0.00089 0.00000 -0.00419 -0.00419 2.08797 R23 2.06615 -0.00039 0.00000 -0.00012 -0.00012 2.06603 R24 2.68731 -0.00174 0.00000 -0.00662 -0.00676 2.68055 R25 2.67048 0.00131 0.00000 0.01410 0.01441 2.68489 A1 2.07200 -0.00065 0.00000 -0.00596 -0.00611 2.06590 A2 2.09792 0.00081 0.00000 0.00471 0.00478 2.10271 A3 2.08455 -0.00006 0.00000 0.00420 0.00419 2.08874 A4 2.09769 -0.00159 0.00000 -0.01501 -0.01503 2.08266 A5 2.05820 0.00266 0.00000 0.02608 0.02588 2.08408 A6 1.70880 -0.00041 0.00000 -0.00210 -0.00216 1.70664 A7 2.04290 -0.00112 0.00000 -0.01282 -0.01255 2.03035 A8 1.72246 0.00002 0.00000 -0.00078 -0.00062 1.72184 A9 1.66491 0.00061 0.00000 0.00782 0.00744 1.67234 A10 2.07596 0.00022 0.00000 0.00191 0.00179 2.07775 A11 2.12608 -0.00007 0.00000 -0.00937 -0.00973 2.11635 A12 1.68414 -0.00126 0.00000 0.00294 0.00306 1.68720 A13 2.02059 0.00000 0.00000 0.00063 0.00095 2.02154 A14 1.75159 0.00034 0.00000 -0.00245 -0.00218 1.74940 A15 1.60324 0.00054 0.00000 0.01753 0.01714 1.62037 A16 2.07893 -0.00194 0.00000 -0.00781 -0.00797 2.07096 A17 2.08479 0.00033 0.00000 0.00604 0.00608 2.09087 A18 2.08623 0.00163 0.00000 0.00552 0.00551 2.09174 A19 1.93648 0.00046 0.00000 -0.00295 -0.00272 1.93377 A20 1.87427 -0.00090 0.00000 0.00035 0.00068 1.87495 A21 1.97169 0.00029 0.00000 -0.00218 -0.00313 1.96857 A22 1.84708 -0.00010 0.00000 -0.00243 -0.00258 1.84450 A23 1.93645 -0.00077 0.00000 -0.00115 -0.00084 1.93562 A24 1.89187 0.00100 0.00000 0.00876 0.00900 1.90087 A25 1.96021 -0.00024 0.00000 0.00685 0.00562 1.96582 A26 1.91408 0.00055 0.00000 0.00175 0.00223 1.91631 A27 1.90402 -0.00010 0.00000 -0.00794 -0.00766 1.89636 A28 1.94727 -0.00075 0.00000 -0.00824 -0.00801 1.93926 A29 1.89808 0.00078 0.00000 0.00637 0.00691 1.90499 A30 1.83553 -0.00023 0.00000 0.00073 0.00055 1.83607 A31 1.85420 0.00060 0.00000 0.01121 0.01082 1.86502 A32 1.53239 -0.00074 0.00000 -0.00692 -0.00670 1.52570 A33 1.79793 0.00033 0.00000 0.01236 0.01284 1.81077 A34 2.22496 -0.00024 0.00000 -0.00407 -0.00390 2.22106 A35 1.88993 0.00022 0.00000 0.00500 0.00397 1.89389 A36 2.05039 -0.00006 0.00000 -0.00940 -0.00882 2.04156 A37 1.87601 0.00052 0.00000 -0.00519 -0.00607 1.86994 A38 1.57640 0.00001 0.00000 -0.00658 -0.00711 1.56929 A39 1.72820 -0.00043 0.00000 0.02753 0.02840 1.75661 A40 2.25264 -0.00217 0.00000 -0.03637 -0.03618 2.21646 A41 1.88835 0.00145 0.00000 0.01334 0.01254 1.90089 A42 2.01897 0.00066 0.00000 0.01821 0.01862 2.03759 A43 1.92499 0.00123 0.00000 0.00826 0.00820 1.93319 A44 1.92683 -0.00157 0.00000 -0.01306 -0.01254 1.91429 A45 1.92975 -0.00141 0.00000 -0.01487 -0.01430 1.91545 A46 1.91106 0.00017 0.00000 0.00460 0.00528 1.91634 A47 1.92045 0.00023 0.00000 -0.00587 -0.00535 1.91511 A48 1.84940 0.00134 0.00000 0.02130 0.01897 1.86837 A49 1.81984 -0.00069 0.00000 0.02357 0.01983 1.83967 A50 1.82550 -0.00119 0.00000 0.01418 0.01155 1.83705 D1 -2.99781 -0.00015 0.00000 0.00191 0.00198 -2.99583 D2 0.58597 0.00024 0.00000 0.00924 0.00924 0.59521 D3 -1.16682 -0.00087 0.00000 -0.00484 -0.00451 -1.17133 D4 -0.11270 0.00027 0.00000 0.01543 0.01545 -0.09725 D5 -2.81210 0.00066 0.00000 0.02276 0.02271 -2.78939 D6 1.71829 -0.00045 0.00000 0.00867 0.00896 1.72725 D7 0.06084 0.00013 0.00000 -0.01715 -0.01701 0.04384 D8 2.92714 0.00044 0.00000 -0.00110 -0.00105 2.92609 D9 -2.82627 -0.00043 0.00000 -0.03065 -0.03047 -2.85674 D10 0.04003 -0.00012 0.00000 -0.01460 -0.01451 0.02551 D11 -2.91485 -0.00049 0.00000 0.04838 0.04846 -2.86639 D12 1.35748 -0.00010 0.00000 0.05263 0.05257 1.41006 D13 -0.72759 -0.00092 0.00000 0.04284 0.04283 -0.68476 D14 0.65503 0.00005 0.00000 0.05645 0.05652 0.71155 D15 -1.35583 0.00043 0.00000 0.06070 0.06063 -1.29519 D16 2.84228 -0.00039 0.00000 0.05090 0.05089 2.89318 D17 -1.13614 -0.00007 0.00000 0.05578 0.05591 -1.08022 D18 3.13619 0.00032 0.00000 0.06004 0.06003 -3.08697 D19 1.05112 -0.00050 0.00000 0.05024 0.05028 1.10140 D20 0.86805 0.00290 0.00000 0.06147 0.06127 0.92932 D21 -3.12014 0.00069 0.00000 0.01766 0.01763 -3.10250 D22 -1.09414 0.00133 0.00000 0.03730 0.03775 -1.05639 D23 3.00312 0.00113 0.00000 0.04502 0.04485 3.04797 D24 -0.98506 -0.00108 0.00000 0.00121 0.00121 -0.98385 D25 1.04093 -0.00044 0.00000 0.02084 0.02133 1.06226 D26 -1.21258 0.00012 0.00000 0.03344 0.03348 -1.17910 D27 1.08241 -0.00209 0.00000 -0.01038 -0.01016 1.07226 D28 3.10841 -0.00145 0.00000 0.00926 0.00996 3.11837 D29 2.97344 -0.00024 0.00000 0.00324 0.00324 2.97668 D30 0.10736 -0.00034 0.00000 -0.01290 -0.01281 0.09455 D31 -0.55055 0.00023 0.00000 -0.01723 -0.01700 -0.56754 D32 2.86657 0.00012 0.00000 -0.03337 -0.03305 2.83352 D33 1.12950 0.00006 0.00000 0.00381 0.00346 1.13296 D34 -1.73657 -0.00004 0.00000 -0.01233 -0.01260 -1.74916 D35 0.35048 0.00019 0.00000 0.06905 0.06909 0.41957 D36 2.52620 -0.00054 0.00000 0.06458 0.06439 2.59059 D37 -1.75522 -0.00056 0.00000 0.06202 0.06202 -1.69319 D38 3.12102 0.00069 0.00000 0.04954 0.04974 -3.11243 D39 -0.98645 -0.00004 0.00000 0.04507 0.04504 -0.94141 D40 1.01532 -0.00007 0.00000 0.04251 0.04267 1.05799 D41 -1.37423 0.00135 0.00000 0.05568 0.05608 -1.31815 D42 0.80149 0.00062 0.00000 0.05121 0.05138 0.85287 D43 2.80326 0.00059 0.00000 0.04865 0.04901 2.85227 D44 -1.10795 -0.00034 0.00000 0.04333 0.04349 -1.06446 D45 2.93180 0.00006 0.00000 0.04795 0.04797 2.97976 D46 0.87731 0.00027 0.00000 0.05833 0.05773 0.93504 D47 3.06232 -0.00030 0.00000 0.04110 0.04129 3.10361 D48 0.81889 0.00010 0.00000 0.04572 0.04576 0.86465 D49 -1.23560 0.00031 0.00000 0.05610 0.05552 -1.18007 D50 1.02683 -0.00047 0.00000 0.03689 0.03677 1.06361 D51 -1.21660 -0.00007 0.00000 0.04152 0.04125 -1.17536 D52 3.01210 0.00014 0.00000 0.05190 0.05101 3.06311 D53 0.25824 -0.00066 0.00000 -0.08225 -0.08219 0.17605 D54 -1.89905 -0.00064 0.00000 -0.08344 -0.08324 -1.98229 D55 2.36736 -0.00041 0.00000 -0.08350 -0.08348 2.28389 D56 2.44551 -0.00043 0.00000 -0.08877 -0.08884 2.35667 D57 0.28822 -0.00041 0.00000 -0.08996 -0.08989 0.19833 D58 -1.72855 -0.00019 0.00000 -0.09001 -0.09013 -1.81868 D59 -1.81665 -0.00039 0.00000 -0.08720 -0.08713 -1.90379 D60 2.30924 -0.00037 0.00000 -0.08840 -0.08818 2.22106 D61 0.29247 -0.00014 0.00000 -0.08845 -0.08842 0.20405 D62 0.13279 -0.00016 0.00000 -0.05196 -0.05202 0.08077 D63 -1.70445 0.00053 0.00000 -0.01800 -0.01804 -1.72249 D64 1.98379 0.00019 0.00000 -0.01735 -0.01700 1.96679 D65 1.87739 -0.00076 0.00000 -0.05362 -0.05368 1.82371 D66 0.04015 -0.00007 0.00000 -0.01966 -0.01970 0.02045 D67 -2.55479 -0.00040 0.00000 -0.01901 -0.01866 -2.57346 D68 -1.78838 -0.00091 0.00000 -0.07332 -0.07351 -1.86190 D69 2.65756 -0.00022 0.00000 -0.03936 -0.03953 2.61803 D70 0.06262 -0.00055 0.00000 -0.03870 -0.03850 0.02412 D71 -2.31378 0.00057 0.00000 0.08306 0.08392 -2.22986 D72 -0.35467 0.00148 0.00000 0.10314 0.10361 -0.25107 D73 2.32275 0.00127 0.00000 0.08697 0.08727 2.41002 D74 2.21044 -0.00015 0.00000 -0.03571 -0.03595 2.17449 D75 0.25801 -0.00098 0.00000 -0.04557 -0.04561 0.21240 D76 -2.41925 -0.00022 0.00000 -0.02586 -0.02550 -2.44475 D77 -1.57524 -0.00020 0.00000 -0.12005 -0.11966 -1.69490 D78 2.58538 -0.00084 0.00000 -0.12494 -0.12520 2.46018 D79 0.51478 -0.00195 0.00000 -0.13232 -0.13249 0.38228 D80 1.61176 -0.00032 0.00000 0.09797 0.09766 1.70942 D81 -2.54071 0.00045 0.00000 0.09453 0.09502 -2.44569 D82 -0.47634 0.00153 0.00000 0.10902 0.10933 -0.36701 Item Value Threshold Converged? Maximum Force 0.013174 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.191820 0.001800 NO RMS Displacement 0.044995 0.001200 NO Predicted change in Energy=-1.797063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182709 0.854639 -0.119546 2 6 0 -1.556228 1.519178 -1.273206 3 6 0 -1.627753 -1.214492 -1.269729 4 6 0 -1.245275 -0.554378 -0.107698 5 1 0 -0.643199 1.375651 0.666245 6 1 0 -1.386139 2.590916 -1.349566 7 1 0 -1.530100 -2.297298 -1.318857 8 1 0 -0.774475 -1.108864 0.699072 9 6 0 -2.668812 0.952810 -2.130609 10 1 0 -2.665448 1.412304 -3.126182 11 1 0 -3.621251 1.248046 -1.670650 12 6 0 -2.618904 -0.596644 -2.235015 13 1 0 -2.388838 -0.916832 -3.260044 14 1 0 -3.615889 -1.004071 -2.023183 15 6 0 0.179523 -0.583259 -2.542570 16 6 0 0.157684 0.801841 -2.613172 17 6 0 2.093967 0.185539 -1.673091 18 1 0 -0.165710 -1.282169 -3.291350 19 1 0 -0.225387 1.405908 -3.423742 20 1 0 2.894503 0.143455 -2.433482 21 1 0 2.517712 0.253318 -0.667535 22 8 0 1.278216 -0.970541 -1.773774 23 8 0 1.257915 1.307913 -1.917857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.408794 2.734608 0.000000 4 C 1.410455 2.398903 1.390093 0.000000 5 H 1.086274 2.148416 3.380264 2.164831 0.000000 6 H 2.137520 1.087834 3.813907 3.384517 2.468263 7 H 3.390241 3.816839 1.088310 2.141449 4.268228 8 H 2.166134 3.377517 2.148353 1.086271 2.488197 9 C 2.502501 1.514516 2.553844 2.896592 3.479123 10 H 3.398436 2.162247 3.379836 3.872464 4.298062 11 H 2.916707 2.120329 3.193567 3.367019 3.787632 12 C 2.940082 2.555594 1.515220 2.532611 4.026246 13 H 3.802050 3.251909 2.151559 3.372892 4.870162 14 H 3.605412 3.342373 2.136505 3.080766 4.661865 15 C 3.129580 3.007384 2.298875 2.821256 3.848466 16 C 2.831539 2.290759 3.009689 3.175693 3.424215 17 C 3.687520 3.906715 3.996747 3.761445 3.792220 18 H 3.957344 3.722095 2.495816 3.439590 4.791092 19 H 3.483974 2.531556 3.670545 3.984851 4.111383 20 H 4.741702 4.800819 4.863038 4.799375 4.862299 21 H 3.788799 4.308854 4.438692 3.889198 3.609703 22 O 3.481940 3.805698 2.959430 3.052377 3.892319 23 O 3.065294 2.894755 3.887117 3.607043 3.208801 6 7 8 9 10 6 H 0.000000 7 H 4.890430 0.000000 8 H 4.273105 2.460768 0.000000 9 C 2.222312 3.538193 3.980717 0.000000 10 H 2.486388 4.279788 4.956273 1.096500 0.000000 11 H 2.627189 4.131119 4.390301 1.098120 1.749033 12 C 3.530477 2.217445 3.503306 1.553769 2.198230 13 H 4.118207 2.532060 4.279912 2.202174 2.349320 14 H 4.283629 2.553239 3.936405 2.176667 2.821137 15 C 3.734963 2.712602 3.419739 3.262244 3.523739 16 C 2.679716 3.758794 3.935820 2.871365 2.933585 17 C 4.242835 4.407246 3.940887 4.845833 5.125277 18 H 4.501195 2.604376 4.040309 3.550771 3.679152 19 H 2.655898 4.454947 4.860367 2.801396 2.458146 20 H 5.048647 5.174628 4.984235 5.630032 5.744812 21 H 4.601041 4.828524 3.815973 5.434143 5.852636 22 O 4.467965 3.139088 3.216775 4.405183 4.802025 23 O 2.993338 4.596670 4.101187 3.948487 4.106547 11 12 13 14 15 11 H 0.000000 12 C 2.173957 0.000000 13 H 2.954948 1.098243 0.000000 14 H 2.279548 1.097657 1.744447 0.000000 15 C 4.308110 2.815308 2.687474 3.853829 0.000000 16 C 3.920179 3.131805 3.139594 4.224839 1.387071 17 C 5.813144 4.810272 4.881514 5.842961 2.238781 18 H 4.579239 2.757526 2.253164 3.686370 1.080894 19 H 3.824938 3.339492 3.178433 4.389199 2.212962 20 H 6.652600 5.566398 5.451706 6.623471 2.812673 21 H 6.299412 5.437302 5.671383 6.406237 3.111711 22 O 5.379363 3.942091 3.957166 4.900571 1.395765 23 O 4.885791 4.331010 4.477696 5.395399 2.264890 16 17 18 19 20 16 C 0.000000 17 C 2.238922 0.000000 18 H 2.215312 3.143099 0.000000 19 H 1.081047 3.151743 2.691997 0.000000 20 H 2.820627 1.104909 3.483281 3.508292 0.000000 21 H 3.107429 1.093296 4.054982 4.055827 1.809035 22 O 2.258654 1.418487 2.117798 3.260479 2.070890 23 O 1.396452 1.420781 3.259097 2.116005 2.073705 21 22 23 21 H 0.000000 22 O 2.063480 0.000000 23 O 2.064598 2.283095 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 -0.787350 0.653435 1.484378 2 6 0 -1.063473 1.358175 0.327159 3 6 0 -1.145789 -1.373585 0.233380 4 6 0 -0.856208 -0.754758 1.443980 5 1 0 -0.311293 1.144624 2.328236 6 1 0 -0.883541 2.430699 0.300709 7 1 0 -1.048730 -2.454801 0.156117 8 1 0 -0.454563 -1.338695 2.267196 9 6 0 -2.105084 0.827820 -0.635923 10 1 0 -2.019195 1.319911 -1.612028 11 1 0 -3.090517 1.114011 -0.244919 12 6 0 -2.052965 -0.717637 -0.787727 13 1 0 -1.741797 -1.005316 -1.800916 14 1 0 -3.065438 -1.125221 -0.671009 15 6 0 0.761217 -0.712652 -0.867220 16 6 0 0.750619 0.674139 -0.892980 17 6 0 2.601857 0.014304 0.179545 18 1 0 0.475095 -1.384147 -1.664441 19 1 0 0.436916 1.307172 -1.711224 20 1 0 3.461245 -0.007949 -0.514558 21 1 0 2.942929 0.046027 1.217794 22 8 0 1.792419 -1.132387 -0.025434 23 8 0 1.792824 1.149667 -0.094380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608121 0.9986906 0.9269455 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3549602626 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013880 -0.002491 -0.002478 Ang= 1.64 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=329173426. 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) = -500.507996288 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.000530359 -0.001028644 0.000501665 2 6 0.000133564 0.000104604 -0.001364036 3 6 0.001703335 0.003580386 0.003772974 4 6 -0.001310161 -0.002345965 -0.004221793 5 1 -0.000182785 0.000119025 0.000016679 6 1 -0.000105550 0.000081496 0.000418156 7 1 0.000188916 0.000049817 0.000298702 8 1 -0.000073583 -0.000053070 -0.000065114 9 6 -0.000177086 0.000273911 0.000162478 10 1 0.000311275 0.000004996 -0.000000791 11 1 -0.000083389 0.000315567 -0.000354208 12 6 -0.000067311 -0.000959606 0.000327740 13 1 -0.000438546 -0.000160172 -0.000143669 14 1 0.000069614 -0.000047303 0.000120102 15 6 0.001467771 0.001397947 0.001001814 16 6 -0.000390306 -0.001186496 0.001602167 17 6 -0.000089647 0.000939630 -0.000659649 18 1 0.000101188 -0.000019557 -0.000060367 19 1 0.000081701 0.000070871 -0.000029642 20 1 0.000575383 0.000219594 0.000306607 21 1 -0.000372299 -0.000128660 0.000016774 22 8 -0.002030400 -0.000641674 -0.000933552 23 8 0.000157959 -0.000586698 -0.000713038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221793 RMS 0.001064031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004751704 RMS 0.000482211 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04816 0.00021 0.00148 0.00443 0.00561 Eigenvalues --- 0.01234 0.01441 0.01672 0.01770 0.02115 Eigenvalues --- 0.02134 0.02411 0.02845 0.02914 0.03136 Eigenvalues --- 0.03324 0.03584 0.03862 0.04086 0.04149 Eigenvalues --- 0.04246 0.05079 0.05331 0.05576 0.06273 Eigenvalues --- 0.06679 0.06995 0.07671 0.07753 0.08499 Eigenvalues --- 0.09258 0.09669 0.09725 0.10369 0.10610 Eigenvalues --- 0.10660 0.11650 0.13889 0.16605 0.17785 Eigenvalues --- 0.19190 0.20723 0.21377 0.22372 0.23417 Eigenvalues --- 0.25143 0.25263 0.30856 0.31041 0.31274 Eigenvalues --- 0.31424 0.31430 0.31605 0.31998 0.32071 Eigenvalues --- 0.32407 0.32620 0.33433 0.34796 0.36266 Eigenvalues --- 0.37657 0.37669 0.53049 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.68142 0.53818 -0.13520 -0.12857 0.12675 D69 D13 D2 D31 D73 1 0.10817 0.10532 -0.10519 0.10334 0.09986 RFO step: Lambda0=2.441815066D-06 Lambda=-1.07860385D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06594199 RMS(Int)= 0.00282549 Iteration 2 RMS(Cart)= 0.00367766 RMS(Int)= 0.00067443 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00067441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00040 0.00000 0.02040 0.02015 2.63321 R2 2.66537 -0.00022 0.00000 0.00378 0.00323 2.66861 R3 2.05276 -0.00002 0.00000 -0.00061 -0.00061 2.05215 R4 2.05571 0.00003 0.00000 0.00133 0.00133 2.05704 R5 2.86202 -0.00027 0.00000 0.00154 0.00173 2.86375 R6 4.32891 -0.00061 0.00000 -0.06314 -0.06321 4.26570 R7 2.62689 -0.00475 0.00000 -0.04601 -0.04628 2.58062 R8 2.05661 -0.00005 0.00000 0.00065 0.00065 2.05726 R9 2.86335 -0.00004 0.00000 -0.00451 -0.00402 2.85934 R10 4.34424 -0.00015 0.00000 0.08630 0.08618 4.43042 R11 2.05276 -0.00005 0.00000 0.00060 0.00060 2.05336 R12 2.07208 0.00000 0.00000 0.00196 0.00196 2.07404 R13 2.07515 0.00001 0.00000 -0.00100 -0.00100 2.07414 R14 2.93620 0.00021 0.00000 0.00819 0.00907 2.94527 R15 2.07538 0.00009 0.00000 -0.00087 -0.00087 2.07451 R16 2.07427 -0.00002 0.00000 0.00032 0.00032 2.07459 R17 2.62118 -0.00115 0.00000 -0.01221 -0.01263 2.60855 R18 2.04259 0.00002 0.00000 -0.00016 -0.00016 2.04244 R19 2.63761 -0.00175 0.00000 -0.02689 -0.02684 2.61077 R20 2.04288 0.00003 0.00000 0.00044 0.00044 2.04333 R21 2.63891 -0.00056 0.00000 -0.00240 -0.00252 2.63639 R22 2.08797 0.00020 0.00000 -0.00105 -0.00105 2.08693 R23 2.06603 -0.00014 0.00000 0.00107 0.00107 2.06710 R24 2.68055 0.00054 0.00000 0.01805 0.01821 2.69876 R25 2.68489 -0.00080 0.00000 -0.00937 -0.00939 2.67550 A1 2.06590 -0.00034 0.00000 -0.00157 -0.00213 2.06376 A2 2.10271 0.00005 0.00000 -0.00785 -0.00762 2.09509 A3 2.08874 0.00028 0.00000 0.00692 0.00719 2.09593 A4 2.08266 0.00021 0.00000 -0.01175 -0.01208 2.07058 A5 2.08408 -0.00023 0.00000 0.00955 0.00889 2.09297 A6 1.70664 -0.00053 0.00000 0.00847 0.00921 1.71585 A7 2.03035 -0.00001 0.00000 -0.00044 0.00066 2.03101 A8 1.72184 0.00004 0.00000 0.01238 0.01262 1.73446 A9 1.67234 0.00055 0.00000 -0.01478 -0.01592 1.65643 A10 2.07775 -0.00038 0.00000 -0.00410 -0.00426 2.07349 A11 2.11635 0.00062 0.00000 0.00782 0.00703 2.12338 A12 1.68720 0.00000 0.00000 0.00078 0.00122 1.68842 A13 2.02154 -0.00029 0.00000 -0.00629 -0.00535 2.01619 A14 1.74940 -0.00003 0.00000 0.00072 0.00095 1.75035 A15 1.62037 0.00020 0.00000 0.00556 0.00480 1.62517 A16 2.07096 0.00060 0.00000 0.00221 0.00159 2.07255 A17 2.09087 -0.00021 0.00000 -0.00198 -0.00177 2.08910 A18 2.09174 -0.00036 0.00000 0.00424 0.00447 2.09622 A19 1.93377 0.00004 0.00000 -0.00928 -0.00854 1.92523 A20 1.87495 0.00017 0.00000 0.00492 0.00577 1.88072 A21 1.96857 -0.00053 0.00000 0.00174 -0.00094 1.96763 A22 1.84450 -0.00014 0.00000 -0.00513 -0.00552 1.83898 A23 1.93562 0.00034 0.00000 -0.00140 -0.00057 1.93505 A24 1.90087 0.00014 0.00000 0.00934 0.01004 1.91092 A25 1.96582 -0.00015 0.00000 0.00304 0.00074 1.96656 A26 1.91631 0.00017 0.00000 0.00518 0.00604 1.92235 A27 1.89636 -0.00004 0.00000 -0.00715 -0.00659 1.88977 A28 1.93926 -0.00002 0.00000 -0.00182 -0.00127 1.93799 A29 1.90499 0.00017 0.00000 0.00128 0.00209 1.90708 A30 1.83607 -0.00012 0.00000 -0.00101 -0.00135 1.83472 A31 1.86502 -0.00004 0.00000 -0.02096 -0.02188 1.84315 A32 1.52570 0.00024 0.00000 0.02213 0.02244 1.54813 A33 1.81077 -0.00051 0.00000 -0.02617 -0.02492 1.78585 A34 2.22106 -0.00004 0.00000 -0.00471 -0.00504 2.21602 A35 1.89389 0.00044 0.00000 0.01795 0.01753 1.91143 A36 2.04156 -0.00031 0.00000 -0.00244 -0.00208 2.03949 A37 1.86994 -0.00002 0.00000 0.02378 0.02299 1.89293 A38 1.56929 -0.00007 0.00000 -0.02877 -0.02826 1.54103 A39 1.75661 0.00011 0.00000 0.03175 0.03212 1.78873 A40 2.21646 0.00014 0.00000 0.00102 0.00058 2.21705 A41 1.90089 0.00000 0.00000 -0.00184 -0.00254 1.89836 A42 2.03759 -0.00015 0.00000 -0.01172 -0.01102 2.02656 A43 1.93319 -0.00015 0.00000 -0.00658 -0.00662 1.92657 A44 1.91429 0.00050 0.00000 0.00686 0.00742 1.92170 A45 1.91545 0.00022 0.00000 0.00455 0.00518 1.92063 A46 1.91634 -0.00019 0.00000 -0.01491 -0.01444 1.90190 A47 1.91511 -0.00003 0.00000 0.00279 0.00319 1.91830 A48 1.86837 -0.00036 0.00000 0.00779 0.00558 1.87394 A49 1.83967 -0.00012 0.00000 0.01001 0.00732 1.84698 A50 1.83705 0.00001 0.00000 0.01972 0.01671 1.85376 D1 -2.99583 0.00011 0.00000 -0.00048 -0.00056 -2.99639 D2 0.59521 0.00016 0.00000 0.00612 0.00549 0.60070 D3 -1.17133 -0.00011 0.00000 0.01600 0.01640 -1.15493 D4 -0.09725 0.00012 0.00000 -0.01101 -0.01104 -0.10829 D5 -2.78939 0.00017 0.00000 -0.00441 -0.00498 -2.79438 D6 1.72725 -0.00010 0.00000 0.00547 0.00592 1.73317 D7 0.04384 -0.00010 0.00000 -0.05476 -0.05488 -0.01104 D8 2.92609 -0.00004 0.00000 -0.03496 -0.03503 2.89106 D9 -2.85674 -0.00008 0.00000 -0.04221 -0.04228 -2.89902 D10 0.02551 -0.00002 0.00000 -0.02241 -0.02243 0.00308 D11 -2.86639 0.00026 0.00000 0.10152 0.10182 -2.76456 D12 1.41006 0.00031 0.00000 0.10970 0.10962 1.51968 D13 -0.68476 0.00034 0.00000 0.09376 0.09379 -0.59097 D14 0.71155 0.00026 0.00000 0.11088 0.11102 0.82257 D15 -1.29519 0.00030 0.00000 0.11906 0.11881 -1.17638 D16 2.89318 0.00033 0.00000 0.10312 0.10298 2.99616 D17 -1.08022 -0.00007 0.00000 0.10474 0.10497 -0.97525 D18 -3.08697 -0.00003 0.00000 0.11293 0.11277 -2.97420 D19 1.10140 0.00000 0.00000 0.09699 0.09694 1.19834 D20 0.92932 -0.00029 0.00000 0.03998 0.04081 0.97013 D21 -3.10250 -0.00017 0.00000 0.03559 0.03563 -3.06688 D22 -1.05639 -0.00032 0.00000 0.02057 0.02083 -1.03555 D23 3.04797 -0.00020 0.00000 0.03308 0.03396 3.08193 D24 -0.98385 -0.00008 0.00000 0.02869 0.02878 -0.95507 D25 1.06226 -0.00023 0.00000 0.01367 0.01399 1.07625 D26 -1.17910 -0.00007 0.00000 0.03171 0.03339 -1.14571 D27 1.07226 0.00005 0.00000 0.02732 0.02821 1.10047 D28 3.11837 -0.00010 0.00000 0.01230 0.01342 3.13179 D29 2.97668 0.00004 0.00000 0.01359 0.01377 2.99045 D30 0.09455 -0.00004 0.00000 -0.00528 -0.00521 0.08935 D31 -0.56754 -0.00018 0.00000 0.00477 0.00520 -0.56234 D32 2.83352 -0.00026 0.00000 -0.01409 -0.01378 2.81974 D33 1.13296 0.00018 0.00000 0.01340 0.01309 1.14606 D34 -1.74916 0.00010 0.00000 -0.00546 -0.00589 -1.75505 D35 0.41957 0.00030 0.00000 0.09094 0.09112 0.51069 D36 2.59059 0.00028 0.00000 0.09465 0.09456 2.68515 D37 -1.69319 0.00021 0.00000 0.09229 0.09254 -1.60066 D38 -3.11243 0.00006 0.00000 0.08273 0.08293 -3.02950 D39 -0.94141 0.00004 0.00000 0.08645 0.08637 -0.85504 D40 1.05799 -0.00003 0.00000 0.08409 0.08435 1.14234 D41 -1.31815 0.00007 0.00000 0.08535 0.08554 -1.23261 D42 0.85287 0.00006 0.00000 0.08907 0.08899 0.94186 D43 2.85227 -0.00002 0.00000 0.08671 0.08696 2.93923 D44 -1.06446 -0.00026 0.00000 0.04415 0.04349 -1.02097 D45 2.97976 -0.00030 0.00000 0.04520 0.04518 3.02495 D46 0.93504 -0.00001 0.00000 0.04410 0.04388 0.97893 D47 3.10361 0.00014 0.00000 0.04804 0.04737 -3.13221 D48 0.86465 0.00010 0.00000 0.04909 0.04906 0.91371 D49 -1.18007 0.00040 0.00000 0.04799 0.04776 -1.13231 D50 1.06361 0.00040 0.00000 0.05314 0.05163 1.11523 D51 -1.17536 0.00036 0.00000 0.05418 0.05332 -1.12204 D52 3.06311 0.00065 0.00000 0.05308 0.05202 3.11512 D53 0.17605 -0.00003 0.00000 -0.12332 -0.12310 0.05295 D54 -1.98229 -0.00012 0.00000 -0.13099 -0.13062 -2.11291 D55 2.28389 -0.00006 0.00000 -0.12950 -0.12950 2.15439 D56 2.35667 -0.00012 0.00000 -0.13537 -0.13552 2.22116 D57 0.19833 -0.00021 0.00000 -0.14305 -0.14304 0.05529 D58 -1.81868 -0.00015 0.00000 -0.14155 -0.14191 -1.96060 D59 -1.90379 -0.00001 0.00000 -0.13686 -0.13659 -2.04037 D60 2.22106 -0.00010 0.00000 -0.14453 -0.14411 2.07695 D61 0.20405 -0.00004 0.00000 -0.14303 -0.14299 0.06106 D62 0.08077 -0.00035 0.00000 -0.05926 -0.05914 0.02163 D63 -1.72249 -0.00030 0.00000 -0.04117 -0.04077 -1.76326 D64 1.96679 -0.00023 0.00000 -0.01279 -0.01236 1.95443 D65 1.82371 -0.00007 0.00000 -0.04915 -0.04952 1.77419 D66 0.02045 -0.00002 0.00000 -0.03107 -0.03115 -0.01069 D67 -2.57346 0.00004 0.00000 -0.00269 -0.00274 -2.57620 D68 -1.86190 0.00006 0.00000 -0.02737 -0.02788 -1.88978 D69 2.61803 0.00011 0.00000 -0.00929 -0.00952 2.60852 D70 0.02412 0.00018 0.00000 0.01909 0.01889 0.04302 D71 -2.22986 -0.00004 0.00000 0.08717 0.08803 -2.14183 D72 -0.25107 -0.00014 0.00000 0.05851 0.05855 -0.19252 D73 2.41002 0.00004 0.00000 0.07607 0.07585 2.48586 D74 2.17449 0.00002 0.00000 -0.04533 -0.04629 2.12821 D75 0.21240 0.00000 0.00000 -0.08537 -0.08592 0.12648 D76 -2.44475 -0.00004 0.00000 -0.06439 -0.06476 -2.50951 D77 -1.69490 -0.00028 0.00000 -0.12784 -0.12743 -1.82233 D78 2.46018 -0.00030 0.00000 -0.11447 -0.11469 2.34549 D79 0.38228 0.00004 0.00000 -0.11413 -0.11377 0.26851 D80 1.70942 0.00059 0.00000 0.13912 0.13882 1.84824 D81 -2.44569 0.00052 0.00000 0.13568 0.13601 -2.30969 D82 -0.36701 0.00007 0.00000 0.12390 0.12372 -0.24328 Item Value Threshold Converged? Maximum Force 0.004752 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.291029 0.001800 NO RMS Displacement 0.065841 0.001200 NO Predicted change in Energy=-8.259782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176197 0.844899 -0.119798 2 6 0 -1.550262 1.512105 -1.284515 3 6 0 -1.611440 -1.215609 -1.250732 4 6 0 -1.206331 -0.566946 -0.119363 5 1 0 -0.653374 1.378524 0.668357 6 1 0 -1.399961 2.588784 -1.340115 7 1 0 -1.500787 -2.297350 -1.303233 8 1 0 -0.706743 -1.115794 0.674273 9 6 0 -2.639815 0.938123 -2.167668 10 1 0 -2.553714 1.336787 -3.186607 11 1 0 -3.603449 1.305577 -1.792052 12 6 0 -2.646677 -0.620381 -2.179949 13 1 0 -2.507804 -1.007087 -3.197939 14 1 0 -3.636007 -0.980751 -1.869176 15 6 0 0.178670 -0.545227 -2.608180 16 6 0 0.148070 0.834820 -2.608300 17 6 0 2.075339 0.176556 -1.656359 18 1 0 -0.192622 -1.203661 -3.380682 19 1 0 -0.243656 1.477371 -3.384733 20 1 0 2.954990 0.170091 -2.324020 21 1 0 2.391791 0.185975 -0.609315 22 8 0 1.274088 -0.982541 -1.888787 23 8 0 1.269292 1.308705 -1.926647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393433 0.000000 3 C 2.390426 2.728609 0.000000 4 C 1.412166 2.407970 1.365603 0.000000 5 H 1.085951 2.153129 3.366054 2.170511 0.000000 6 H 2.140182 1.088540 3.811314 3.389153 2.460911 7 H 3.373367 3.809822 1.088653 2.117204 4.256445 8 H 2.166852 3.384409 2.129338 1.086591 2.494895 9 C 2.518857 1.515434 2.556734 2.918161 3.490407 10 H 3.397767 2.157685 3.339195 3.853262 4.298114 11 H 2.983322 2.125047 3.258452 3.471369 3.842119 12 C 2.924650 2.559575 1.513095 2.514651 4.010203 13 H 3.831185 3.305209 2.153733 3.371229 4.906964 14 H 3.527604 3.302497 2.129907 3.022649 4.571800 15 C 3.155972 2.995648 2.344477 2.848318 3.889577 16 C 2.818940 2.257311 3.023760 3.161354 3.416783 17 C 3.657893 3.881616 3.961691 3.699258 3.780860 18 H 3.974592 3.689510 2.559272 3.474078 4.824385 19 H 3.453904 2.473730 3.698234 3.970972 4.074946 20 H 4.730820 4.814443 4.891257 4.766585 4.840963 21 H 3.661194 4.213585 4.289722 3.708562 3.511075 22 O 3.531679 3.816459 2.964407 3.075071 3.978533 23 O 3.075750 2.898895 3.889427 3.593474 3.230413 6 7 8 9 10 6 H 0.000000 7 H 4.887313 0.000000 8 H 4.273430 2.436618 0.000000 9 C 2.224132 3.537361 4.003994 0.000000 10 H 2.511608 4.226430 4.932833 1.097534 0.000000 11 H 2.589638 4.200145 4.509623 1.097589 1.745767 12 C 3.543778 2.212221 3.486453 1.558568 2.202841 13 H 4.196321 2.503752 4.271962 2.205159 2.344351 14 H 4.245160 2.571555 3.881747 2.182561 2.877145 15 C 3.731232 2.755612 3.447318 3.215313 3.367860 16 C 2.661030 3.772587 3.912912 2.824382 2.808211 17 C 4.242236 4.362749 3.852531 4.803551 5.011580 18 H 4.472608 2.687609 4.088361 3.470936 3.473658 19 H 2.598604 4.490160 4.838851 2.741097 2.322797 20 H 5.077769 5.194633 4.904238 5.649439 5.696583 21 H 4.548070 4.669110 3.597654 5.320832 5.694280 22 O 4.495102 3.125944 3.242025 4.368680 4.660010 23 O 3.017869 4.589730 4.067886 3.934024 4.025378 11 12 13 14 15 11 H 0.000000 12 C 2.185221 0.000000 13 H 2.919824 1.097784 0.000000 14 H 2.287860 1.097825 1.743314 0.000000 15 C 4.289052 2.858604 2.788956 3.909933 0.000000 16 C 3.868045 3.179891 3.285417 4.261671 1.380386 17 C 5.791523 4.817332 4.978221 5.831306 2.241492 18 H 4.522584 2.793629 2.330688 3.767126 1.080811 19 H 3.722144 3.409777 3.366569 4.455033 2.207328 20 H 6.677233 5.659000 5.656112 6.706159 2.881037 21 H 6.212510 5.338845 5.668369 6.267604 3.070508 22 O 5.388434 3.948207 4.002148 4.910135 1.381561 23 O 4.874601 4.372683 4.609288 5.413583 2.256326 16 17 18 19 20 16 C 0.000000 17 C 2.248081 0.000000 18 H 2.206366 3.165744 0.000000 19 H 1.081282 3.171299 2.681521 0.000000 20 H 2.898530 1.104354 3.593214 3.614613 0.000000 21 H 3.074284 1.093861 4.036181 4.039335 1.804898 22 O 2.255752 1.428122 2.103778 3.254623 2.084087 23 O 1.395119 1.415814 3.250138 2.107955 2.072661 21 22 23 21 H 0.000000 22 O 2.061975 0.000000 23 O 2.062981 2.291565 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 -0.791213 0.639344 1.495454 2 6 0 -1.053354 1.357599 0.330530 3 6 0 -1.146828 -1.368141 0.247383 4 6 0 -0.836559 -0.770824 1.435582 5 1 0 -0.334534 1.133662 2.347735 6 1 0 -0.887063 2.433360 0.332399 7 1 0 -1.043683 -2.448424 0.160707 8 1 0 -0.415234 -1.357895 2.247069 9 6 0 -2.066519 0.834894 -0.667875 10 1 0 -1.886157 1.272430 -1.658135 11 1 0 -3.055609 1.200977 -0.363925 12 6 0 -2.089148 -0.721632 -0.744342 13 1 0 -1.864816 -1.069562 -1.761077 14 1 0 -3.105969 -1.079777 -0.536912 15 6 0 0.763678 -0.670221 -0.918570 16 6 0 0.748161 0.709039 -0.865033 17 6 0 2.576254 -0.014197 0.225321 18 1 0 0.455186 -1.292041 -1.747018 19 1 0 0.433757 1.387494 -1.646070 20 1 0 3.511483 -0.006805 -0.361952 21 1 0 2.798768 -0.050927 1.295681 22 8 0 1.786241 -1.151490 -0.123928 23 8 0 1.809639 1.139284 -0.068472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515082 1.0013503 0.9300718 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6388575645 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006777 -0.000056 0.002697 Ang= -0.84 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=329173426. 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) = -500.507836167 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0092 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 -0.001988946 0.004460360 -0.006559497 2 6 0.001540280 -0.004875740 0.008108231 3 6 -0.005041625 -0.009813010 -0.011236193 4 6 0.004087360 0.007980941 0.010749387 5 1 0.000150114 -0.000064377 0.000117878 6 1 -0.000232392 -0.000226717 -0.000414491 7 1 0.000392091 -0.000014764 -0.000529790 8 1 -0.000025114 0.000185205 0.000187248 9 6 0.000076641 0.000071377 -0.000195442 10 1 0.000011307 0.000042694 0.000024313 11 1 -0.000241807 -0.000427359 -0.000037733 12 6 -0.000067207 0.001789465 -0.000293823 13 1 0.000033253 0.000148255 0.000186037 14 1 -0.000057860 0.000167617 0.000345061 15 6 -0.004600429 -0.000905197 -0.003130601 16 6 0.001354450 0.002902309 -0.001178530 17 6 0.000460608 -0.003088574 0.001559272 18 1 -0.001016970 -0.000521352 0.000922708 19 1 0.000642351 -0.000668282 -0.000561478 20 1 -0.000296705 -0.000521372 -0.000329309 21 1 0.000480235 0.000320821 0.000119861 22 8 0.005720408 0.001563671 0.001449277 23 8 -0.001380045 0.001494030 0.000697614 ------------------------------------------------------------------- Cartesian Forces: Max 0.011236193 RMS 0.003205417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012411198 RMS 0.001370393 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04828 -0.00076 0.00047 0.00345 0.00539 Eigenvalues --- 0.01239 0.01443 0.01634 0.01770 0.02124 Eigenvalues --- 0.02159 0.02456 0.02832 0.02893 0.03135 Eigenvalues --- 0.03339 0.03682 0.03880 0.04094 0.04143 Eigenvalues --- 0.04254 0.05119 0.05359 0.05582 0.06281 Eigenvalues --- 0.06683 0.06997 0.07710 0.07775 0.08483 Eigenvalues --- 0.09374 0.09691 0.09761 0.10406 0.10636 Eigenvalues --- 0.10705 0.11731 0.13910 0.16711 0.17875 Eigenvalues --- 0.19669 0.21058 0.21755 0.23488 0.23633 Eigenvalues --- 0.25164 0.25628 0.30999 0.31042 0.31283 Eigenvalues --- 0.31426 0.31431 0.31614 0.32029 0.32073 Eigenvalues --- 0.32415 0.32639 0.33787 0.34862 0.36589 Eigenvalues --- 0.37667 0.37682 0.53103 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.67438 0.54867 -0.13324 -0.12815 0.12688 D73 D31 D69 D2 D76 1 0.11629 0.10469 0.10440 -0.10379 -0.10199 RFO step: Lambda0=7.540229565D-06 Lambda=-2.03102464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07115990 RMS(Int)= 0.02118293 Iteration 2 RMS(Cart)= 0.02657988 RMS(Int)= 0.00287597 Iteration 3 RMS(Cart)= 0.00106819 RMS(Int)= 0.00270819 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00270819 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00270819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 -0.00680 0.00000 -0.05534 -0.05570 2.57750 R2 2.66861 -0.00059 0.00000 -0.00815 -0.00901 2.65960 R3 2.05215 0.00013 0.00000 0.00136 0.00136 2.05351 R4 2.05704 -0.00024 0.00000 0.00013 0.00013 2.05717 R5 2.86375 0.00106 0.00000 0.00637 0.00706 2.87082 R6 4.26570 0.00154 0.00000 -0.04719 -0.04696 4.21874 R7 2.58062 0.01241 0.00000 0.09477 0.09433 2.67494 R8 2.05726 0.00008 0.00000 -0.00208 -0.00208 2.05517 R9 2.85934 -0.00020 0.00000 -0.00552 -0.00500 2.85433 R10 4.43042 -0.00017 0.00000 -0.00418 -0.00482 4.42560 R11 2.05336 0.00003 0.00000 -0.00023 -0.00023 2.05313 R12 2.07404 -0.00001 0.00000 0.00029 0.00029 2.07433 R13 2.07414 0.00006 0.00000 -0.00004 -0.00004 2.07410 R14 2.94527 -0.00025 0.00000 -0.00002 0.00153 2.94680 R15 2.07451 -0.00022 0.00000 -0.00050 -0.00050 2.07401 R16 2.07459 0.00010 0.00000 0.00061 0.00061 2.07520 R17 2.60855 0.00158 0.00000 0.01178 0.01140 2.61995 R18 2.04244 0.00001 0.00000 -0.00242 -0.00242 2.04002 R19 2.61077 0.00478 0.00000 0.02247 0.02165 2.63242 R20 2.04333 -0.00023 0.00000 0.00011 0.00011 2.04343 R21 2.63639 0.00073 0.00000 -0.00448 -0.00345 2.63294 R22 2.08693 -0.00003 0.00000 -0.00353 -0.00353 2.08339 R23 2.06710 0.00026 0.00000 0.00696 0.00696 2.07406 R24 2.69876 -0.00154 0.00000 -0.01154 -0.01233 2.68643 R25 2.67550 0.00262 0.00000 0.02152 0.02180 2.69730 A1 2.06376 0.00154 0.00000 0.00081 0.00090 2.06467 A2 2.09509 -0.00060 0.00000 0.00593 0.00586 2.10095 A3 2.09593 -0.00086 0.00000 -0.00524 -0.00538 2.09055 A4 2.07058 -0.00098 0.00000 0.01217 0.01152 2.08209 A5 2.09297 0.00126 0.00000 0.01552 0.01509 2.10807 A6 1.71585 0.00103 0.00000 0.02334 0.02394 1.73979 A7 2.03101 -0.00038 0.00000 -0.03628 -0.03538 1.99562 A8 1.73446 -0.00009 0.00000 0.00294 0.00283 1.73729 A9 1.65643 -0.00071 0.00000 -0.00799 -0.00917 1.64726 A10 2.07349 0.00122 0.00000 0.00028 -0.00034 2.07315 A11 2.12338 -0.00193 0.00000 -0.03517 -0.03525 2.08813 A12 1.68842 -0.00110 0.00000 0.00729 0.00716 1.69559 A13 2.01619 0.00088 0.00000 0.03205 0.03291 2.04910 A14 1.75035 -0.00002 0.00000 0.00969 0.01042 1.76077 A15 1.62517 0.00061 0.00000 -0.01088 -0.01212 1.61305 A16 2.07255 -0.00156 0.00000 0.00249 0.00253 2.07508 A17 2.08910 0.00051 0.00000 0.00556 0.00534 2.09444 A18 2.09622 0.00100 0.00000 -0.00606 -0.00605 2.09017 A19 1.92523 -0.00008 0.00000 -0.00928 -0.00894 1.91629 A20 1.88072 -0.00041 0.00000 0.00290 0.00297 1.88369 A21 1.96763 0.00117 0.00000 0.00894 0.00828 1.97591 A22 1.83898 0.00022 0.00000 0.00007 -0.00002 1.83896 A23 1.93505 -0.00065 0.00000 0.00301 0.00326 1.93831 A24 1.91092 -0.00031 0.00000 -0.00630 -0.00615 1.90477 A25 1.96656 -0.00044 0.00000 -0.00072 -0.00156 1.96500 A26 1.92235 -0.00017 0.00000 -0.00022 -0.00011 1.92224 A27 1.88977 0.00043 0.00000 0.00138 0.00177 1.89154 A28 1.93799 0.00035 0.00000 -0.00569 -0.00522 1.93277 A29 1.90708 -0.00019 0.00000 0.00407 0.00410 1.91118 A30 1.83472 0.00006 0.00000 0.00159 0.00146 1.83619 A31 1.84315 0.00030 0.00000 0.01524 0.01494 1.85808 A32 1.54813 -0.00115 0.00000 -0.01654 -0.01679 1.53134 A33 1.78585 0.00133 0.00000 0.01846 0.02088 1.80673 A34 2.21602 0.00076 0.00000 0.01301 0.01423 2.23025 A35 1.91143 -0.00144 0.00000 0.00178 -0.00335 1.90808 A36 2.03949 0.00060 0.00000 -0.02324 -0.02006 2.01943 A37 1.89293 -0.00032 0.00000 -0.00973 -0.01059 1.88234 A38 1.54103 0.00085 0.00000 0.02610 0.02581 1.56684 A39 1.78873 -0.00043 0.00000 0.03145 0.03554 1.82427 A40 2.21705 -0.00079 0.00000 -0.01490 -0.01365 2.20340 A41 1.89836 0.00039 0.00000 0.00598 0.00122 1.89957 A42 2.02656 0.00029 0.00000 -0.01789 -0.01672 2.00985 A43 1.92657 0.00001 0.00000 -0.01505 -0.01529 1.91128 A44 1.92170 -0.00068 0.00000 -0.00555 -0.00171 1.92000 A45 1.92063 0.00007 0.00000 0.00041 0.00455 1.92518 A46 1.90190 0.00053 0.00000 0.01151 0.01467 1.91657 A47 1.91830 0.00013 0.00000 -0.00646 -0.00371 1.91459 A48 1.87394 -0.00005 0.00000 0.01609 0.00203 1.87598 A49 1.84698 0.00084 0.00000 0.04211 0.02157 1.86855 A50 1.85376 0.00036 0.00000 0.03322 0.01694 1.87070 D1 -2.99639 -0.00042 0.00000 -0.02575 -0.02548 -3.02187 D2 0.60070 -0.00009 0.00000 0.00441 0.00472 0.60542 D3 -1.15493 -0.00020 0.00000 -0.00443 -0.00348 -1.15841 D4 -0.10829 -0.00021 0.00000 -0.01997 -0.02013 -0.12842 D5 -2.79438 0.00013 0.00000 0.01019 0.01007 -2.78431 D6 1.73317 0.00002 0.00000 0.00135 0.00187 1.73504 D7 -0.01104 0.00026 0.00000 -0.00884 -0.00891 -0.01996 D8 2.89106 0.00016 0.00000 -0.00045 -0.00109 2.88997 D9 -2.89902 0.00001 0.00000 -0.01630 -0.01591 -2.91493 D10 0.00308 -0.00009 0.00000 -0.00791 -0.00809 -0.00501 D11 -2.76456 -0.00082 0.00000 0.02200 0.02201 -2.74255 D12 1.51968 -0.00081 0.00000 0.02514 0.02506 1.54474 D13 -0.59097 -0.00088 0.00000 0.02546 0.02553 -0.56544 D14 0.82257 -0.00033 0.00000 0.03964 0.03971 0.86228 D15 -1.17638 -0.00032 0.00000 0.04278 0.04276 -1.13362 D16 2.99616 -0.00038 0.00000 0.04310 0.04323 3.03939 D17 -0.97525 0.00022 0.00000 0.04788 0.04790 -0.92734 D18 -2.97420 0.00023 0.00000 0.05102 0.05095 -2.92325 D19 1.19834 0.00017 0.00000 0.05134 0.05142 1.24976 D20 0.97013 0.00136 0.00000 0.07280 0.07186 1.04198 D21 -3.06688 0.00078 0.00000 0.06503 0.06506 -3.00182 D22 -1.03555 0.00125 0.00000 0.05513 0.05800 -0.97755 D23 3.08193 0.00060 0.00000 0.09290 0.09182 -3.10943 D24 -0.95507 0.00002 0.00000 0.08513 0.08503 -0.87004 D25 1.07625 0.00049 0.00000 0.07523 0.07797 1.15422 D26 -1.14571 0.00003 0.00000 0.05421 0.05383 -1.09188 D27 1.10047 -0.00055 0.00000 0.04645 0.04704 1.14751 D28 3.13179 -0.00008 0.00000 0.03655 0.03998 -3.11141 D29 2.99045 -0.00051 0.00000 -0.01404 -0.01502 2.97543 D30 0.08935 -0.00034 0.00000 -0.02410 -0.02442 0.06492 D31 -0.56234 0.00021 0.00000 -0.01438 -0.01458 -0.57692 D32 2.81974 0.00038 0.00000 -0.02444 -0.02398 2.79576 D33 1.14606 -0.00016 0.00000 -0.02990 -0.03153 1.11453 D34 -1.75505 0.00001 0.00000 -0.03996 -0.04093 -1.79598 D35 0.51069 -0.00090 0.00000 0.04422 0.04379 0.55448 D36 2.68515 -0.00090 0.00000 0.03608 0.03576 2.72091 D37 -1.60066 -0.00068 0.00000 0.03861 0.03842 -1.56223 D38 -3.02950 -0.00010 0.00000 0.03750 0.03718 -2.99232 D39 -0.85504 -0.00010 0.00000 0.02937 0.02915 -0.82589 D40 1.14234 0.00012 0.00000 0.03190 0.03181 1.17415 D41 -1.23261 0.00033 0.00000 0.04821 0.04811 -1.18450 D42 0.94186 0.00033 0.00000 0.04007 0.04008 0.98193 D43 2.93923 0.00055 0.00000 0.04261 0.04274 2.98197 D44 -1.02097 0.00133 0.00000 0.08924 0.09000 -0.93096 D45 3.02495 0.00086 0.00000 0.07818 0.07788 3.10282 D46 0.97893 0.00040 0.00000 0.10432 0.10089 1.07982 D47 -3.13221 0.00036 0.00000 0.08450 0.08562 -3.04659 D48 0.91371 -0.00010 0.00000 0.07344 0.07349 0.98720 D49 -1.13231 -0.00057 0.00000 0.09958 0.09651 -1.03581 D50 1.11523 -0.00068 0.00000 0.05260 0.05304 1.16827 D51 -1.12204 -0.00115 0.00000 0.04154 0.04092 -1.08112 D52 3.11512 -0.00161 0.00000 0.06768 0.06393 -3.10413 D53 0.05295 -0.00051 0.00000 -0.06449 -0.06476 -0.01181 D54 -2.11291 -0.00023 0.00000 -0.05932 -0.05950 -2.17241 D55 2.15439 -0.00038 0.00000 -0.06041 -0.06072 2.09367 D56 2.22116 -0.00025 0.00000 -0.06773 -0.06784 2.15332 D57 0.05529 0.00004 0.00000 -0.06255 -0.06257 -0.00728 D58 -1.96060 -0.00012 0.00000 -0.06365 -0.06379 -2.02438 D59 -2.04037 -0.00054 0.00000 -0.06964 -0.06965 -2.11002 D60 2.07695 -0.00026 0.00000 -0.06447 -0.06439 2.01256 D61 0.06106 -0.00041 0.00000 -0.06556 -0.06560 -0.00454 D62 0.02163 0.00101 0.00000 -0.05989 -0.06016 -0.03853 D63 -1.76326 0.00053 0.00000 -0.07939 -0.07910 -1.84236 D64 1.95443 0.00055 0.00000 -0.02519 -0.02346 1.93096 D65 1.77419 0.00005 0.00000 -0.06379 -0.06398 1.71021 D66 -0.01069 -0.00043 0.00000 -0.08330 -0.08293 -0.09362 D67 -2.57620 -0.00041 0.00000 -0.02910 -0.02729 -2.60348 D68 -1.88978 -0.00004 0.00000 -0.08895 -0.08986 -1.97964 D69 2.60852 -0.00052 0.00000 -0.10845 -0.10881 2.49971 D70 0.04302 -0.00050 0.00000 -0.05425 -0.05316 -0.01015 D71 -2.14183 0.00000 0.00000 0.20755 0.20992 -1.93191 D72 -0.19252 0.00042 0.00000 0.23402 0.23544 0.04293 D73 2.48586 0.00047 0.00000 0.22296 0.22386 2.70972 D74 2.12821 -0.00036 0.00000 -0.14724 -0.14744 1.98077 D75 0.12648 0.00004 0.00000 -0.15361 -0.15319 -0.02672 D76 -2.50951 0.00046 0.00000 -0.10605 -0.10471 -2.61421 D77 -1.82233 -0.00005 0.00000 -0.33546 -0.33285 -2.15519 D78 2.34549 0.00002 0.00000 -0.32074 -0.32222 2.02327 D79 0.26851 -0.00039 0.00000 -0.32846 -0.32710 -0.05859 D80 1.84824 -0.00073 0.00000 0.29985 0.29773 2.14597 D81 -2.30969 -0.00059 0.00000 0.27710 0.27923 -2.03046 D82 -0.24328 0.00009 0.00000 0.29666 0.29595 0.05267 Item Value Threshold Converged? Maximum Force 0.012411 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.592397 0.001800 NO RMS Displacement 0.092337 0.001200 NO Predicted change in Energy=-1.965438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134268 0.875841 -0.139602 2 6 0 -1.526044 1.503017 -1.285698 3 6 0 -1.563174 -1.234959 -1.266643 4 6 0 -1.134945 -0.531351 -0.115448 5 1 0 -0.617772 1.428775 0.640366 6 1 0 -1.425594 2.584275 -1.362262 7 1 0 -1.417193 -2.311928 -1.306579 8 1 0 -0.616283 -1.061331 0.678606 9 6 0 -2.617969 0.912065 -2.161118 10 1 0 -2.519410 1.292564 -3.186019 11 1 0 -3.582504 1.292531 -1.801158 12 6 0 -2.644287 -0.646979 -2.142386 13 1 0 -2.566207 -1.049270 -3.160527 14 1 0 -3.617754 -0.992762 -1.769929 15 6 0 0.135991 -0.504783 -2.703414 16 6 0 0.134932 0.880235 -2.641128 17 6 0 2.013660 0.130500 -1.610637 18 1 0 -0.298115 -1.132879 -3.466590 19 1 0 -0.237699 1.554076 -3.400324 20 1 0 3.029362 0.150006 -2.038938 21 1 0 2.078308 0.075202 -0.516394 22 8 0 1.297403 -0.992102 -2.108319 23 8 0 1.292963 1.302228 -1.991400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363955 0.000000 3 C 2.430979 2.738294 0.000000 4 C 1.407400 2.379306 1.415518 0.000000 5 H 1.086671 2.130773 3.409684 2.163520 0.000000 6 H 2.120970 1.088610 3.822907 3.368405 2.449138 7 H 3.406428 3.816554 1.087551 2.160766 4.292147 8 H 2.165736 3.355896 2.170425 1.086467 2.490400 9 C 2.507829 1.519172 2.553897 2.909910 3.480817 10 H 3.372378 2.154597 3.314629 3.830381 4.275044 11 H 2.988019 2.130500 3.278964 3.486934 3.843076 12 C 2.934328 2.570382 1.510448 2.529814 4.019854 13 H 3.857782 3.333329 2.151128 3.404299 4.938004 14 H 3.509608 3.292209 2.129144 3.019031 4.546785 15 C 3.176919 2.967076 2.341928 2.883322 3.935437 16 C 2.805088 2.232462 3.040858 3.159781 3.411108 17 C 3.553720 3.810366 3.844027 3.547865 3.698238 18 H 3.975294 3.634838 2.539796 3.506033 4.850911 19 H 3.449079 2.476708 3.753424 3.993052 4.060459 20 H 4.633587 4.811417 4.858596 4.637403 4.702713 21 H 3.332213 3.952447 3.942054 3.294489 3.230959 22 O 3.643910 3.856705 2.991705 3.178071 4.133256 23 O 3.082598 2.912925 3.888458 3.574345 3.254706 6 7 8 9 10 6 H 0.000000 7 H 4.896526 0.000000 8 H 4.255652 2.479196 0.000000 9 C 2.203682 3.544887 3.995632 0.000000 10 H 2.488180 4.211833 4.908976 1.097687 0.000000 11 H 2.552154 4.233828 4.526407 1.097567 1.745854 12 C 3.540453 2.230781 3.498926 1.559379 2.206036 13 H 4.211579 2.520250 4.305960 2.201892 2.342440 14 H 4.215086 2.607174 3.874126 2.186542 2.904201 15 C 3.712077 2.762119 3.509091 3.144175 3.242610 16 C 2.640926 3.792099 3.918499 2.794617 2.740885 17 C 4.232159 4.222399 3.684793 4.729255 4.937706 18 H 4.417764 2.703357 4.158005 3.356751 3.300855 19 H 2.574121 4.552028 4.860180 2.759256 2.306626 20 H 5.121542 5.135107 4.705647 5.699825 5.780148 21 H 4.391841 4.305963 3.159202 5.045837 5.454162 22 O 4.556510 3.123101 3.381411 4.354168 4.577030 23 O 3.070832 4.569031 4.044820 3.934008 3.995172 11 12 13 14 15 11 H 0.000000 12 C 2.181372 0.000000 13 H 2.892191 1.097518 0.000000 14 H 2.285778 1.098147 1.744335 0.000000 15 C 4.227482 2.839880 2.794153 3.898732 0.000000 16 C 3.833387 3.210169 3.359898 4.283661 1.386419 17 C 5.718711 4.752231 4.976865 5.744555 2.263490 18 H 4.409477 2.737543 2.290176 3.730723 1.079532 19 H 3.716646 3.495529 3.500980 4.535343 2.205500 20 H 6.714065 5.730287 5.831519 6.749995 3.040045 21 H 5.931045 5.046613 5.461446 5.929335 2.981952 22 O 5.396979 3.956917 4.004734 4.926791 1.393017 23 O 4.879186 4.395924 4.667932 5.425050 2.260716 16 17 18 19 20 16 C 0.000000 17 C 2.270161 0.000000 18 H 2.218455 3.222575 0.000000 19 H 1.081339 3.209075 2.688450 0.000000 20 H 3.045258 1.102485 3.841365 3.807686 0.000000 21 H 2.989864 1.097546 3.976243 3.983467 1.796731 22 O 2.267349 1.421599 2.100095 3.241734 2.075790 23 O 1.393291 1.427351 3.261511 2.095571 2.084456 21 22 23 21 H 0.000000 22 O 2.069584 0.000000 23 O 2.073163 2.297311 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 -0.786445 0.797006 1.430420 2 6 0 -1.050175 1.369679 0.220930 3 6 0 -1.111061 -1.364112 0.365597 4 6 0 -0.800947 -0.607402 1.520980 5 1 0 -0.350632 1.385158 2.233538 6 1 0 -0.933547 2.445720 0.104291 7 1 0 -0.970325 -2.442186 0.392359 8 1 0 -0.373151 -1.100245 2.389604 9 6 0 -2.048434 0.740688 -0.736010 10 1 0 -1.839332 1.071322 -1.761619 11 1 0 -3.042458 1.140838 -0.498424 12 6 0 -2.089081 -0.815581 -0.646353 13 1 0 -1.907333 -1.266448 -1.630341 14 1 0 -3.099128 -1.140215 -0.362905 15 6 0 0.735899 -0.708708 -0.916516 16 6 0 0.739385 0.677701 -0.920352 17 6 0 2.492939 -0.027353 0.337257 18 1 0 0.379643 -1.371375 -1.690690 19 1 0 0.454280 1.315476 -1.745732 20 1 0 3.548257 -0.031421 0.018256 21 1 0 2.441428 -0.030321 1.433590 22 8 0 1.824160 -1.170388 -0.179607 23 8 0 1.825817 1.126912 -0.172598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9220525 1.0090182 0.9413970 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4902150229 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999181 0.040421 -0.000021 -0.001748 Ang= 4.64 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=329173426. 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) = -500.506433802 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0094 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 0.005830014 -0.011772638 0.017276162 2 6 -0.008420112 0.010821372 -0.021050981 3 6 0.011024705 0.016938701 0.019104874 4 6 -0.006986097 -0.013538028 -0.017868871 5 1 -0.000005313 -0.000264786 0.000264865 6 1 0.001326656 0.000148493 0.000386340 7 1 -0.000427046 0.000142233 -0.000394827 8 1 0.000076248 -0.000397058 -0.000104122 9 6 -0.000786670 -0.000733082 0.000909159 10 1 -0.000388444 -0.000423844 0.000034694 11 1 0.000033214 -0.000110523 0.000123467 12 6 -0.000544503 0.000180346 -0.001303948 13 1 -0.000518177 -0.000219920 -0.000079362 14 1 -0.000223663 0.000634273 0.000211901 15 6 0.001771797 -0.002875806 0.005016490 16 6 0.001045844 0.000688793 0.001684392 17 6 -0.000737640 0.001714197 0.000791597 18 1 0.001033791 0.000439253 -0.000793580 19 1 -0.000383434 -0.000335365 -0.000145236 20 1 -0.001662881 0.000372682 -0.001053569 21 1 -0.000276591 0.000152860 -0.000109400 22 8 -0.002472195 0.000046190 -0.002220068 23 8 0.001690496 -0.001608343 -0.000679978 ------------------------------------------------------------------- Cartesian Forces: Max 0.021050981 RMS 0.006023106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021263367 RMS 0.002580558 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04687 -0.00427 -0.00109 0.00288 0.00586 Eigenvalues --- 0.01256 0.01438 0.01640 0.01772 0.02072 Eigenvalues --- 0.02186 0.02506 0.02565 0.02901 0.03114 Eigenvalues --- 0.03280 0.03770 0.03878 0.04088 0.04173 Eigenvalues --- 0.04252 0.05123 0.05371 0.05535 0.06366 Eigenvalues --- 0.06683 0.07068 0.07734 0.07809 0.08503 Eigenvalues --- 0.09445 0.09719 0.09866 0.10471 0.10659 Eigenvalues --- 0.10750 0.11795 0.13994 0.16844 0.18006 Eigenvalues --- 0.20703 0.21280 0.22193 0.23603 0.25161 Eigenvalues --- 0.26198 0.27196 0.31042 0.31151 0.31295 Eigenvalues --- 0.31433 0.31434 0.31631 0.32044 0.32078 Eigenvalues --- 0.32421 0.32658 0.34575 0.34831 0.36649 Eigenvalues --- 0.37673 0.37696 0.53158 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.64686 0.56052 -0.13730 0.13282 -0.12829 D69 D2 D31 D35 D13 1 0.11828 -0.10992 0.10450 -0.10325 0.09977 RFO step: Lambda0=2.667690483D-04 Lambda=-6.20247583D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.07634923 RMS(Int)= 0.00617500 Iteration 2 RMS(Cart)= 0.00815991 RMS(Int)= 0.00135612 Iteration 3 RMS(Cart)= 0.00007913 RMS(Int)= 0.00135468 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00135468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57750 0.01890 0.00000 0.10926 0.10909 2.68660 R2 2.65960 -0.00067 0.00000 0.01005 0.00910 2.66870 R3 2.05351 0.00005 0.00000 -0.00102 -0.00102 2.05249 R4 2.05717 0.00024 0.00000 0.00057 0.00057 2.05774 R5 2.87082 -0.00182 0.00000 -0.00864 -0.00836 2.86246 R6 4.21874 -0.00086 0.00000 0.07429 0.07410 4.29284 R7 2.67494 -0.02126 0.00000 -0.11017 -0.11092 2.56402 R8 2.05517 -0.00018 0.00000 -0.00030 -0.00030 2.05487 R9 2.85433 0.00303 0.00000 0.01531 0.01608 2.87042 R10 4.42560 -0.00107 0.00000 0.20509 0.20503 4.63063 R11 2.05313 0.00015 0.00000 0.00289 0.00289 2.05602 R12 2.07433 -0.00021 0.00000 0.00003 0.00003 2.07436 R13 2.07410 -0.00003 0.00000 -0.00088 -0.00088 2.07322 R14 2.94680 -0.00169 0.00000 0.00124 0.00259 2.94939 R15 2.07401 0.00012 0.00000 -0.00190 -0.00190 2.07211 R16 2.07520 0.00007 0.00000 0.00130 0.00130 2.07650 R17 2.61995 0.00020 0.00000 -0.01538 -0.01543 2.60452 R18 2.04002 -0.00011 0.00000 -0.00054 -0.00054 2.03948 R19 2.63242 -0.00370 0.00000 -0.01686 -0.01684 2.61558 R20 2.04343 0.00002 0.00000 0.00249 0.00249 2.04593 R21 2.63294 -0.00086 0.00000 -0.00109 -0.00090 2.63204 R22 2.08339 -0.00112 0.00000 -0.00795 -0.00795 2.07545 R23 2.07406 -0.00013 0.00000 0.00268 0.00268 2.07674 R24 2.68643 0.00022 0.00000 0.00731 0.00700 2.69344 R25 2.69730 -0.00249 0.00000 -0.00112 -0.00132 2.69598 A1 2.06467 -0.00318 0.00000 -0.00772 -0.00772 2.05695 A2 2.10095 0.00192 0.00000 -0.00467 -0.00481 2.09613 A3 2.09055 0.00114 0.00000 0.00607 0.00585 2.09640 A4 2.08209 0.00196 0.00000 -0.01046 -0.01133 2.07076 A5 2.10807 -0.00266 0.00000 -0.01952 -0.01995 2.08811 A6 1.73979 -0.00287 0.00000 0.00491 0.00585 1.74563 A7 1.99562 0.00082 0.00000 0.01174 0.01215 2.00778 A8 1.73729 -0.00029 0.00000 0.02374 0.02388 1.76117 A9 1.64726 0.00300 0.00000 0.01165 0.01053 1.65778 A10 2.07315 -0.00226 0.00000 0.00633 0.00609 2.07924 A11 2.08813 0.00308 0.00000 0.01465 0.01426 2.10239 A12 1.69559 0.00211 0.00000 -0.00018 0.00033 1.69592 A13 2.04910 -0.00124 0.00000 -0.01949 -0.01883 2.03027 A14 1.76077 -0.00054 0.00000 -0.00171 -0.00164 1.75913 A15 1.61305 -0.00035 0.00000 -0.00165 -0.00239 1.61066 A16 2.07508 0.00291 0.00000 0.00900 0.00818 2.08326 A17 2.09444 -0.00097 0.00000 -0.00575 -0.00584 2.08860 A18 2.09017 -0.00182 0.00000 0.00655 0.00642 2.09659 A19 1.91629 0.00051 0.00000 0.00728 0.00754 1.92383 A20 1.88369 0.00127 0.00000 -0.00094 -0.00064 1.88305 A21 1.97591 -0.00232 0.00000 -0.00821 -0.00912 1.96679 A22 1.83896 -0.00035 0.00000 -0.00045 -0.00060 1.83836 A23 1.93831 0.00078 0.00000 -0.00364 -0.00350 1.93480 A24 1.90477 0.00027 0.00000 0.00661 0.00704 1.91181 A25 1.96500 0.00167 0.00000 0.01032 0.00979 1.97480 A26 1.92224 0.00038 0.00000 0.00172 0.00176 1.92400 A27 1.89154 -0.00104 0.00000 -0.01196 -0.01184 1.87970 A28 1.93277 -0.00119 0.00000 0.00857 0.00849 1.94126 A29 1.91118 -0.00016 0.00000 -0.01307 -0.01275 1.89843 A30 1.83619 0.00024 0.00000 0.00324 0.00321 1.83940 A31 1.85808 0.00034 0.00000 -0.00747 -0.00795 1.85014 A32 1.53134 0.00125 0.00000 0.02799 0.02751 1.55885 A33 1.80673 -0.00096 0.00000 -0.01125 -0.00914 1.79759 A34 2.23025 -0.00126 0.00000 -0.00426 -0.00360 2.22665 A35 1.90808 0.00109 0.00000 0.01250 0.01026 1.91834 A36 2.01943 -0.00032 0.00000 -0.01547 -0.01425 2.00518 A37 1.88234 -0.00107 0.00000 -0.00861 -0.00848 1.87386 A38 1.56684 -0.00075 0.00000 0.06650 0.06711 1.63395 A39 1.82427 0.00223 0.00000 0.03105 0.03202 1.85629 A40 2.20340 0.00065 0.00000 -0.03094 -0.03185 2.17155 A41 1.89957 -0.00068 0.00000 -0.00595 -0.00832 1.89125 A42 2.00985 -0.00002 0.00000 -0.01800 -0.01966 1.99018 A43 1.91128 0.00096 0.00000 0.00577 0.00566 1.91694 A44 1.92000 -0.00065 0.00000 -0.00085 0.00110 1.92109 A45 1.92518 -0.00127 0.00000 -0.00140 0.00081 1.92599 A46 1.91657 0.00008 0.00000 0.00137 0.00287 1.91944 A47 1.91459 -0.00010 0.00000 0.00118 0.00240 1.91699 A48 1.87598 0.00097 0.00000 -0.00627 -0.01320 1.86278 A49 1.86855 -0.00099 0.00000 -0.01119 -0.02012 1.84843 A50 1.87070 -0.00041 0.00000 -0.00379 -0.01263 1.85807 D1 -3.02187 0.00105 0.00000 -0.02003 -0.02002 -3.04189 D2 0.60542 0.00053 0.00000 0.01936 0.01863 0.62405 D3 -1.15841 -0.00045 0.00000 0.00791 0.00825 -1.15016 D4 -0.12842 0.00070 0.00000 -0.04769 -0.04747 -0.17588 D5 -2.78431 0.00018 0.00000 -0.00831 -0.00882 -2.79313 D6 1.73504 -0.00080 0.00000 -0.01975 -0.01920 1.71584 D7 -0.01996 -0.00027 0.00000 -0.05692 -0.05672 -0.07668 D8 2.88997 0.00005 0.00000 -0.00849 -0.00839 2.88158 D9 -2.91493 -0.00004 0.00000 -0.02787 -0.02771 -2.94264 D10 -0.00501 0.00028 0.00000 0.02057 0.02062 0.01562 D11 -2.74255 0.00155 0.00000 0.06499 0.06492 -2.67763 D12 1.54474 0.00101 0.00000 0.06226 0.06205 1.60678 D13 -0.56544 0.00126 0.00000 0.05979 0.05940 -0.50604 D14 0.86228 0.00069 0.00000 0.10784 0.10797 0.97025 D15 -1.13362 0.00015 0.00000 0.10511 0.10510 -1.02852 D16 3.03939 0.00040 0.00000 0.10264 0.10246 -3.14134 D17 -0.92734 -0.00057 0.00000 0.07374 0.07373 -0.85362 D18 -2.92325 -0.00111 0.00000 0.07101 0.07086 -2.85239 D19 1.24976 -0.00086 0.00000 0.06854 0.06821 1.31797 D20 1.04198 -0.00206 0.00000 0.00992 0.00991 1.05189 D21 -3.00182 -0.00193 0.00000 0.00145 0.00144 -3.00038 D22 -0.97755 -0.00189 0.00000 0.00555 0.00778 -0.96977 D23 -3.10943 -0.00096 0.00000 0.00763 0.00731 -3.10212 D24 -0.87004 -0.00082 0.00000 -0.00084 -0.00116 -0.87120 D25 1.15422 -0.00078 0.00000 0.00326 0.00519 1.15941 D26 -1.09188 0.00051 0.00000 0.02622 0.02669 -1.06519 D27 1.14751 0.00064 0.00000 0.01775 0.01822 1.16573 D28 -3.11141 0.00068 0.00000 0.02184 0.02456 -3.08685 D29 2.97543 0.00097 0.00000 0.02109 0.02139 2.99682 D30 0.06492 0.00053 0.00000 -0.02556 -0.02550 0.03942 D31 -0.57692 -0.00045 0.00000 0.02051 0.02111 -0.55581 D32 2.79576 -0.00089 0.00000 -0.02614 -0.02578 2.76997 D33 1.11453 0.00098 0.00000 0.02134 0.02132 1.13585 D34 -1.79598 0.00054 0.00000 -0.02530 -0.02558 -1.82155 D35 0.55448 0.00224 0.00000 0.05882 0.05909 0.61358 D36 2.72091 0.00218 0.00000 0.07875 0.07883 2.79974 D37 -1.56223 0.00209 0.00000 0.07688 0.07702 -1.48521 D38 -2.99232 0.00059 0.00000 0.06407 0.06432 -2.92800 D39 -0.82589 0.00053 0.00000 0.08401 0.08406 -0.74184 D40 1.17415 0.00044 0.00000 0.08214 0.08225 1.25640 D41 -1.18450 -0.00043 0.00000 0.05794 0.05812 -1.12637 D42 0.98193 -0.00049 0.00000 0.07787 0.07786 1.05979 D43 2.98197 -0.00058 0.00000 0.07600 0.07606 3.05803 D44 -0.93096 -0.00294 0.00000 0.00669 0.00710 -0.92386 D45 3.10282 -0.00210 0.00000 0.00287 0.00280 3.10562 D46 1.07982 -0.00201 0.00000 0.01270 0.01141 1.09123 D47 -3.04659 -0.00106 0.00000 0.00053 0.00103 -3.04556 D48 0.98720 -0.00022 0.00000 -0.00329 -0.00328 0.98392 D49 -1.03581 -0.00013 0.00000 0.00654 0.00534 -1.03047 D50 1.16827 0.00038 0.00000 0.02126 0.02121 1.18948 D51 -1.08112 0.00122 0.00000 0.01744 0.01691 -1.06422 D52 -3.10413 0.00131 0.00000 0.02727 0.02552 -3.07860 D53 -0.01181 0.00120 0.00000 -0.06722 -0.06714 -0.07895 D54 -2.17241 0.00038 0.00000 -0.08350 -0.08337 -2.25578 D55 2.09367 0.00087 0.00000 -0.08465 -0.08455 2.00912 D56 2.15332 0.00073 0.00000 -0.06660 -0.06672 2.08660 D57 -0.00728 -0.00010 0.00000 -0.08288 -0.08295 -0.09023 D58 -2.02438 0.00040 0.00000 -0.08403 -0.08413 -2.10851 D59 -2.11002 0.00091 0.00000 -0.06530 -0.06527 -2.17529 D60 2.01256 0.00008 0.00000 -0.08158 -0.08150 1.93106 D61 -0.00454 0.00058 0.00000 -0.08273 -0.08268 -0.08722 D62 -0.03853 -0.00246 0.00000 -0.04291 -0.04217 -0.08070 D63 -1.84236 -0.00089 0.00000 -0.10916 -0.10800 -1.95036 D64 1.93096 -0.00073 0.00000 -0.01399 -0.01327 1.91770 D65 1.71021 -0.00105 0.00000 -0.01357 -0.01361 1.69660 D66 -0.09362 0.00051 0.00000 -0.07983 -0.07944 -0.17306 D67 -2.60348 0.00067 0.00000 0.01534 0.01529 -2.58819 D68 -1.97964 -0.00201 0.00000 -0.03194 -0.03232 -2.01196 D69 2.49971 -0.00044 0.00000 -0.09819 -0.09814 2.40157 D70 -0.01015 -0.00028 0.00000 -0.00302 -0.00341 -0.01356 D71 -1.93191 0.00001 0.00000 0.14929 0.14947 -1.78244 D72 0.04293 0.00038 0.00000 0.14049 0.14015 0.18308 D73 2.70972 -0.00084 0.00000 0.12716 0.12655 2.83627 D74 1.98077 -0.00041 0.00000 -0.13256 -0.13286 1.84791 D75 -0.02672 0.00001 0.00000 -0.13549 -0.13529 -0.16200 D76 -2.61421 -0.00015 0.00000 -0.04621 -0.04598 -2.66019 D77 -2.15519 0.00091 0.00000 -0.21487 -0.21342 -2.36860 D78 2.02327 0.00009 0.00000 -0.22235 -0.22299 1.80028 D79 -0.05859 -0.00040 0.00000 -0.22084 -0.21972 -0.27831 D80 2.14597 -0.00068 0.00000 0.21417 0.21313 2.35910 D81 -2.03046 -0.00036 0.00000 0.22119 0.22225 -1.80821 D82 0.05267 0.00024 0.00000 0.21982 0.21931 0.27197 Item Value Threshold Converged? Maximum Force 0.021263 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.492505 0.001800 NO RMS Displacement 0.079991 0.001200 NO Predicted change in Energy=-4.438251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117666 0.843136 -0.123628 2 6 0 -1.526630 1.509365 -1.311094 3 6 0 -1.548997 -1.233576 -1.226157 4 6 0 -1.097712 -0.568907 -0.132758 5 1 0 -0.595567 1.390489 0.655791 6 1 0 -1.457264 2.595342 -1.350679 7 1 0 -1.407763 -2.310039 -1.286971 8 1 0 -0.569263 -1.105112 0.652715 9 6 0 -2.616768 0.904847 -2.171692 10 1 0 -2.499601 1.227082 -3.214470 11 1 0 -3.576147 1.324541 -1.844460 12 6 0 -2.667445 -0.651988 -2.073544 13 1 0 -2.668228 -1.112681 -3.068585 14 1 0 -3.621645 -0.946524 -1.615079 15 6 0 0.171443 -0.456171 -2.788303 16 6 0 0.171328 0.919254 -2.700050 17 6 0 1.968882 0.130767 -1.582742 18 1 0 -0.272165 -1.066200 -3.560215 19 1 0 -0.153573 1.583227 -3.491079 20 1 0 3.043433 0.139648 -1.809633 21 1 0 1.817686 0.051171 -0.497141 22 8 0 1.338433 -0.963394 -2.243682 23 8 0 1.348630 1.318691 -2.072084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421685 0.000000 3 C 2.390471 2.744347 0.000000 4 C 1.412214 2.427274 1.356821 0.000000 5 H 1.086129 2.179369 3.366968 2.170988 0.000000 6 H 2.165918 1.088910 3.832040 3.409556 2.494015 7 H 3.373431 3.821329 1.087390 2.111843 4.257686 8 H 2.167747 3.407138 2.122861 1.087999 2.495741 9 C 2.538834 1.514750 2.570414 2.938832 3.509381 10 H 3.407413 2.156199 3.303313 3.832469 4.316360 11 H 3.039267 2.125831 3.321987 3.557768 3.890946 12 C 2.905062 2.560124 1.518959 2.497522 3.989193 13 H 3.860341 3.356656 2.159128 3.373617 4.942950 14 H 3.420119 3.242357 2.128269 2.951289 4.446979 15 C 3.232723 2.988132 2.450423 2.945400 3.982492 16 C 2.881883 2.271671 3.125149 3.227394 3.474458 17 C 3.487586 3.767350 3.789994 3.463523 3.629645 18 H 4.021265 3.642219 2.665736 3.560378 4.890258 19 H 3.580075 2.577416 3.874463 4.098951 4.174810 20 H 4.544475 4.796889 4.828726 4.523609 4.570037 21 H 3.063170 3.738087 3.676491 3.002801 2.991123 22 O 3.713571 3.897800 3.073371 3.247526 4.205719 23 O 3.178875 2.980366 3.952961 3.648095 3.350576 6 7 8 9 10 6 H 0.000000 7 H 4.906044 0.000000 8 H 4.300638 2.432553 0.000000 9 C 2.208230 3.546818 4.026100 0.000000 10 H 2.536201 4.173558 4.911258 1.097702 0.000000 11 H 2.519607 4.268824 4.602222 1.097102 1.745101 12 C 3.540088 2.225899 3.469896 1.560749 2.204720 13 H 4.262284 2.489294 4.272444 2.208503 2.350364 14 H 4.159238 2.620706 3.805926 2.178800 2.922601 15 C 3.745822 2.860894 3.579158 3.163337 3.185818 16 C 2.698589 3.862468 3.985921 2.837754 2.737380 17 C 4.226873 4.176930 3.600949 4.687669 4.881780 18 H 4.437725 2.829198 4.223572 3.363062 3.215611 19 H 2.702832 4.646354 4.956913 2.875467 2.388974 20 H 5.147557 5.107571 4.545784 5.723153 5.820765 21 H 4.233985 4.074637 2.890792 4.816353 5.235036 22 O 4.612806 3.204738 3.471095 4.374829 4.524502 23 O 3.165960 4.624044 4.120396 3.988178 4.015260 11 12 13 14 15 11 H 0.000000 12 C 2.187438 0.000000 13 H 2.874517 1.096515 0.000000 14 H 2.283072 1.098835 1.746222 0.000000 15 C 4.255139 2.934026 2.928019 4.000552 0.000000 16 C 3.865212 3.304534 3.511077 4.364050 1.378254 17 C 5.678110 4.727485 5.025602 5.693469 2.242467 18 H 4.424450 2.849409 2.446422 3.875164 1.079246 19 H 3.806873 3.650362 3.710783 4.684713 2.181439 20 H 6.724881 5.771522 5.981334 6.755803 3.092106 21 H 5.703523 4.805817 5.300028 5.641941 2.866519 22 O 5.435727 4.021565 4.093420 4.999780 1.384107 23 O 4.930038 4.473526 4.799972 5.481211 2.246970 16 17 18 19 20 16 C 0.000000 17 C 2.258603 0.000000 18 H 2.208755 3.219537 0.000000 19 H 1.082658 3.202531 2.652981 0.000000 20 H 3.106382 1.098280 3.938501 3.889991 0.000000 21 H 2.883898 1.098965 3.872779 3.898297 1.798032 22 O 2.261586 1.425306 2.082752 3.204273 2.076565 23 O 1.392813 1.426651 3.244875 2.083300 2.081197 21 22 23 21 H 0.000000 22 O 2.075917 0.000000 23 O 2.075347 2.288551 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 -0.822194 0.598610 1.524379 2 6 0 -1.052645 1.353289 0.341780 3 6 0 -1.144719 -1.387378 0.233573 4 6 0 -0.831278 -0.809758 1.420616 5 1 0 -0.398672 1.077629 2.402358 6 1 0 -0.955444 2.436916 0.386805 7 1 0 -1.019530 -2.461341 0.118036 8 1 0 -0.425370 -1.412058 2.230687 9 6 0 -2.029111 0.839830 -0.696171 10 1 0 -1.765260 1.225952 -1.689268 11 1 0 -3.014750 1.266151 -0.471674 12 6 0 -2.125745 -0.717830 -0.713281 13 1 0 -2.001867 -1.112136 -1.728920 14 1 0 -3.139205 -1.012626 -0.407613 15 6 0 0.787215 -0.561979 -1.027745 16 6 0 0.804479 0.804082 -0.845635 17 6 0 2.417339 -0.110136 0.444394 18 1 0 0.439097 -1.106387 -1.892155 19 1 0 0.603678 1.527996 -1.625235 20 1 0 3.512638 -0.119071 0.364024 21 1 0 2.119162 -0.256022 1.492025 22 8 0 1.858826 -1.139003 -0.368620 23 8 0 1.894358 1.125581 -0.040197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8966851 0.9895649 0.9320594 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.4465796237 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= 225 RedAO= T EigKep= 1.10D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998113 -0.060557 0.009012 0.004773 Ang= -7.04 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=329173426. 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) = -500.504617568 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0094 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 -0.007868136 0.015049115 -0.024423881 2 6 0.005184568 -0.011732655 0.025918954 3 6 -0.010414876 -0.009941922 -0.017512200 4 6 0.006848909 0.011019078 0.015677380 5 1 -0.000345948 0.000629805 -0.000368518 6 1 0.002823971 -0.000599777 -0.000170669 7 1 -0.000066965 -0.000390453 -0.001185827 8 1 0.001280930 0.000624845 -0.000439730 9 6 0.001726258 -0.002712141 -0.001133040 10 1 0.000010043 0.000379946 -0.000058495 11 1 -0.000388324 -0.000747764 0.000152570 12 6 0.001625004 0.000566346 -0.000207462 13 1 -0.000079131 0.000706640 -0.000169268 14 1 0.000514263 -0.000453413 0.000137633 15 6 0.000986446 -0.005057552 -0.002970273 16 6 0.002964298 0.000485371 -0.001005702 17 6 -0.001462633 0.001356271 0.000919386 18 1 -0.001661536 -0.000176570 0.000933452 19 1 -0.004909115 0.001268880 0.003284486 20 1 -0.001248483 0.000179904 -0.001774784 21 1 0.000260437 -0.000323249 -0.000736861 22 8 0.001373976 -0.000874121 0.003100544 23 8 0.002846046 0.000743417 0.002032304 ------------------------------------------------------------------- Cartesian Forces: Max 0.025918954 RMS 0.006369723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026625219 RMS 0.002950595 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04772 -0.00806 -0.00062 0.00324 0.00638 Eigenvalues --- 0.01259 0.01472 0.01658 0.01773 0.02169 Eigenvalues --- 0.02206 0.02563 0.02802 0.02951 0.03137 Eigenvalues --- 0.03356 0.03780 0.03885 0.04103 0.04186 Eigenvalues --- 0.04266 0.05158 0.05397 0.05577 0.06374 Eigenvalues --- 0.06684 0.07076 0.07738 0.07828 0.08505 Eigenvalues --- 0.09473 0.09720 0.09891 0.10426 0.10741 Eigenvalues --- 0.10792 0.11811 0.14044 0.16871 0.18082 Eigenvalues --- 0.21019 0.21360 0.22334 0.23639 0.25156 Eigenvalues --- 0.26425 0.29862 0.31043 0.31269 0.31317 Eigenvalues --- 0.31436 0.31465 0.31671 0.32063 0.32187 Eigenvalues --- 0.32430 0.32674 0.34763 0.34954 0.36663 Eigenvalues --- 0.37689 0.37700 0.53165 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.64331 0.57024 -0.13801 0.13091 -0.12524 D69 D73 D2 D76 D31 1 0.11016 0.10970 -0.10841 -0.10635 0.10516 RFO step: Lambda0=1.502672293D-04 Lambda=-9.98621695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.07221033 RMS(Int)= 0.01096735 Iteration 2 RMS(Cart)= 0.01443790 RMS(Int)= 0.00193753 Iteration 3 RMS(Cart)= 0.00022688 RMS(Int)= 0.00192757 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00192757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68660 -0.02663 0.00000 -0.13827 -0.13817 2.54842 R2 2.66870 0.00118 0.00000 0.00234 0.00200 2.67070 R3 2.05249 -0.00011 0.00000 0.00213 0.00213 2.05462 R4 2.05774 -0.00041 0.00000 -0.00099 -0.00099 2.05675 R5 2.86246 0.00267 0.00000 0.01344 0.01354 2.87601 R6 4.29284 -0.00124 0.00000 -0.08812 -0.08863 4.20420 R7 2.56402 0.01807 0.00000 0.07517 0.07474 2.63876 R8 2.05487 0.00044 0.00000 0.00170 0.00170 2.05657 R9 2.87042 -0.00390 0.00000 -0.01438 -0.01398 2.85644 R10 4.63063 -0.00238 0.00000 -0.10865 -0.10832 4.52231 R11 2.05602 0.00000 0.00000 -0.00208 -0.00208 2.05395 R12 2.07436 0.00017 0.00000 0.00001 0.00001 2.07436 R13 2.07322 0.00010 0.00000 0.00065 0.00065 2.07387 R14 2.94939 -0.00151 0.00000 -0.00953 -0.00888 2.94051 R15 2.07211 -0.00014 0.00000 0.00060 0.00060 2.07271 R16 2.07650 -0.00027 0.00000 -0.00142 -0.00142 2.07507 R17 2.60452 0.00349 0.00000 0.02864 0.02847 2.63300 R18 2.03948 0.00011 0.00000 -0.00170 -0.00170 2.03778 R19 2.61558 0.00147 0.00000 -0.00106 0.00003 2.61561 R20 2.04593 -0.00015 0.00000 -0.00618 -0.00618 2.03974 R21 2.63204 0.00182 0.00000 0.00947 0.00846 2.64050 R22 2.07545 -0.00085 0.00000 -0.01038 -0.01038 2.06507 R23 2.07674 -0.00074 0.00000 0.00025 0.00025 2.07699 R24 2.69344 0.00000 0.00000 0.01039 0.01072 2.70416 R25 2.69598 -0.00138 0.00000 -0.01242 -0.01299 2.68299 A1 2.05695 0.00412 0.00000 0.02064 0.02074 2.07769 A2 2.09613 -0.00278 0.00000 -0.00685 -0.00696 2.08917 A3 2.09640 -0.00122 0.00000 -0.00879 -0.00899 2.08741 A4 2.07076 -0.00273 0.00000 -0.01571 -0.01651 2.05425 A5 2.08811 0.00270 0.00000 0.02577 0.02581 2.11392 A6 1.74563 0.00187 0.00000 0.01589 0.01631 1.76194 A7 2.00778 0.00059 0.00000 0.01516 0.01451 2.02229 A8 1.76117 -0.00035 0.00000 -0.02460 -0.02368 1.73749 A9 1.65778 -0.00256 0.00000 -0.04129 -0.04214 1.61565 A10 2.07924 0.00300 0.00000 0.01405 0.01403 2.09327 A11 2.10239 -0.00279 0.00000 -0.00412 -0.00436 2.09802 A12 1.69592 -0.00242 0.00000 -0.00618 -0.00607 1.68985 A13 2.03027 0.00025 0.00000 -0.00974 -0.00945 2.02081 A14 1.75913 -0.00084 0.00000 -0.00167 -0.00138 1.75775 A15 1.61066 0.00196 0.00000 0.00668 0.00629 1.61695 A16 2.08326 -0.00333 0.00000 -0.01934 -0.01981 2.06345 A17 2.08860 0.00109 0.00000 0.01008 0.01021 2.09881 A18 2.09659 0.00212 0.00000 0.00531 0.00537 2.10196 A19 1.92383 -0.00002 0.00000 0.00332 0.00347 1.92730 A20 1.88305 -0.00130 0.00000 -0.00020 -0.00014 1.88292 A21 1.96679 0.00248 0.00000 0.00090 0.00056 1.96735 A22 1.83836 0.00046 0.00000 0.00006 0.00001 1.83837 A23 1.93480 -0.00111 0.00000 0.00188 0.00157 1.93638 A24 1.91181 -0.00068 0.00000 -0.00621 -0.00570 1.90610 A25 1.97480 -0.00231 0.00000 -0.00674 -0.00685 1.96794 A26 1.92400 0.00027 0.00000 0.01136 0.01140 1.93540 A27 1.87970 0.00116 0.00000 -0.00573 -0.00569 1.87401 A28 1.94126 0.00142 0.00000 0.00129 0.00103 1.94229 A29 1.89843 -0.00012 0.00000 0.00226 0.00256 1.90099 A30 1.83940 -0.00028 0.00000 -0.00255 -0.00256 1.83684 A31 1.85014 -0.00239 0.00000 -0.03048 -0.03207 1.81806 A32 1.55885 -0.00141 0.00000 -0.03592 -0.03647 1.52238 A33 1.79759 0.00290 0.00000 0.08539 0.08783 1.88542 A34 2.22665 0.00139 0.00000 0.00380 0.00458 2.23124 A35 1.91834 -0.00113 0.00000 -0.01485 -0.01755 1.90078 A36 2.00518 0.00057 0.00000 0.00800 0.00992 2.01510 A37 1.87386 0.00176 0.00000 0.03806 0.03661 1.91048 A38 1.63395 -0.00234 0.00000 -0.12061 -0.11972 1.51423 A39 1.85629 -0.00098 0.00000 0.03331 0.03529 1.89157 A40 2.17155 0.00028 0.00000 0.03665 0.03838 2.20993 A41 1.89125 0.00026 0.00000 -0.00511 -0.01031 1.88094 A42 1.99018 0.00052 0.00000 0.00818 0.00975 1.99993 A43 1.91694 0.00094 0.00000 0.01242 0.01227 1.92921 A44 1.92109 -0.00125 0.00000 -0.00961 -0.00666 1.91444 A45 1.92599 -0.00117 0.00000 -0.01195 -0.00968 1.91631 A46 1.91944 -0.00060 0.00000 -0.00074 0.00118 1.92062 A47 1.91699 -0.00010 0.00000 0.02026 0.02276 1.93975 A48 1.86278 0.00219 0.00000 -0.01100 -0.02117 1.84161 A49 1.84843 -0.00025 0.00000 -0.02138 -0.03167 1.81676 A50 1.85807 -0.00092 0.00000 -0.03101 -0.04505 1.81302 D1 -3.04189 0.00043 0.00000 0.03648 0.03614 -3.00575 D2 0.62405 -0.00089 0.00000 -0.02027 -0.02040 0.60365 D3 -1.15016 0.00019 0.00000 0.01133 0.01202 -1.13814 D4 -0.17588 0.00071 0.00000 0.05511 0.05480 -0.12109 D5 -2.79313 -0.00060 0.00000 -0.00163 -0.00174 -2.79487 D6 1.71584 0.00048 0.00000 0.02996 0.03068 1.74652 D7 -0.07668 0.00017 0.00000 0.02908 0.02920 -0.04748 D8 2.88158 -0.00033 0.00000 0.00534 0.00547 2.88705 D9 -2.94264 0.00014 0.00000 0.01012 0.01024 -2.93240 D10 0.01562 -0.00036 0.00000 -0.01362 -0.01349 0.00213 D11 -2.67763 -0.00111 0.00000 -0.02432 -0.02388 -2.70151 D12 1.60678 -0.00092 0.00000 -0.02603 -0.02564 1.58115 D13 -0.50604 -0.00075 0.00000 -0.01868 -0.01876 -0.52480 D14 0.97025 -0.00139 0.00000 -0.07004 -0.07044 0.89981 D15 -1.02852 -0.00121 0.00000 -0.07175 -0.07219 -1.10071 D16 -3.14134 -0.00104 0.00000 -0.06440 -0.06531 3.07653 D17 -0.85362 0.00017 0.00000 -0.02475 -0.02521 -0.87883 D18 -2.85239 0.00035 0.00000 -0.02645 -0.02696 -2.87935 D19 1.31797 0.00052 0.00000 -0.01910 -0.02008 1.29789 D20 1.05189 0.00249 0.00000 -0.06414 -0.06535 0.98654 D21 -3.00038 0.00232 0.00000 -0.06534 -0.06480 -3.06517 D22 -0.96977 0.00182 0.00000 -0.09273 -0.09080 -1.06056 D23 -3.10212 0.00009 0.00000 -0.08367 -0.08543 3.09564 D24 -0.87120 -0.00008 0.00000 -0.08488 -0.08487 -0.95607 D25 1.15941 -0.00058 0.00000 -0.11227 -0.11088 1.04854 D26 -1.06519 -0.00004 0.00000 -0.08346 -0.08430 -1.14949 D27 1.16573 -0.00021 0.00000 -0.08466 -0.08375 1.08198 D28 -3.08685 -0.00070 0.00000 -0.11205 -0.10975 3.08659 D29 2.99682 -0.00091 0.00000 0.00089 0.00115 2.99798 D30 0.03942 -0.00029 0.00000 0.02425 0.02442 0.06384 D31 -0.55581 0.00040 0.00000 -0.00079 -0.00043 -0.55624 D32 2.76997 0.00102 0.00000 0.02257 0.02284 2.79281 D33 1.13585 0.00069 0.00000 0.00251 0.00244 1.13828 D34 -1.82155 0.00131 0.00000 0.02587 0.02570 -1.79585 D35 0.61358 -0.00278 0.00000 -0.04225 -0.04178 0.57179 D36 2.79974 -0.00243 0.00000 -0.03671 -0.03667 2.76307 D37 -1.48521 -0.00199 0.00000 -0.03700 -0.03696 -1.52217 D38 -2.92800 -0.00085 0.00000 -0.03853 -0.03802 -2.96602 D39 -0.74184 -0.00050 0.00000 -0.03299 -0.03291 -0.77474 D40 1.25640 -0.00006 0.00000 -0.03328 -0.03320 1.22320 D41 -1.12637 -0.00074 0.00000 -0.03848 -0.03786 -1.16423 D42 1.05979 -0.00040 0.00000 -0.03294 -0.03274 1.02705 D43 3.05803 0.00004 0.00000 -0.03323 -0.03303 3.02499 D44 -0.92386 0.00271 0.00000 -0.05922 -0.05688 -0.98074 D45 3.10562 0.00227 0.00000 -0.04367 -0.04427 3.06135 D46 1.09123 0.00176 0.00000 -0.05118 -0.05270 1.03853 D47 -3.04556 0.00051 0.00000 -0.07169 -0.06945 -3.11501 D48 0.98392 0.00007 0.00000 -0.05615 -0.05684 0.92708 D49 -1.03047 -0.00044 0.00000 -0.06365 -0.06527 -1.09573 D50 1.18948 -0.00008 0.00000 -0.06301 -0.06100 1.12848 D51 -1.06422 -0.00053 0.00000 -0.04747 -0.04839 -1.11261 D52 -3.07860 -0.00104 0.00000 -0.05497 -0.05682 -3.13543 D53 -0.07895 -0.00136 0.00000 0.02839 0.02839 -0.05056 D54 -2.25578 -0.00106 0.00000 0.01743 0.01767 -2.23811 D55 2.00912 -0.00144 0.00000 0.01845 0.01867 2.02779 D56 2.08660 -0.00039 0.00000 0.03486 0.03457 2.12118 D57 -0.09023 -0.00009 0.00000 0.02390 0.02386 -0.06637 D58 -2.10851 -0.00047 0.00000 0.02492 0.02485 -2.08366 D59 -2.17529 -0.00087 0.00000 0.03234 0.03211 -2.14318 D60 1.93106 -0.00058 0.00000 0.02137 0.02140 1.95246 D61 -0.08722 -0.00096 0.00000 0.02240 0.02239 -0.06483 D62 -0.08070 0.00255 0.00000 0.08853 0.08908 0.00838 D63 -1.95036 0.00408 0.00000 0.19783 0.19890 -1.75146 D64 1.91770 0.00244 0.00000 0.14408 0.14446 2.06216 D65 1.69660 -0.00073 0.00000 0.01628 0.01586 1.71246 D66 -0.17306 0.00079 0.00000 0.12558 0.12568 -0.04738 D67 -2.58819 -0.00085 0.00000 0.07183 0.07124 -2.51695 D68 -2.01196 0.00090 0.00000 0.01182 0.01188 -2.00008 D69 2.40157 0.00242 0.00000 0.12112 0.12170 2.52326 D70 -0.01356 0.00078 0.00000 0.06737 0.06726 0.05369 D71 -1.78244 0.00066 0.00000 0.10085 0.10050 -1.68194 D72 0.18308 -0.00109 0.00000 0.10196 0.09939 0.28247 D73 2.83627 0.00070 0.00000 0.09782 0.09546 2.93173 D74 1.84791 0.00146 0.00000 -0.15117 -0.15119 1.69672 D75 -0.16200 -0.00020 0.00000 -0.20959 -0.20723 -0.36923 D76 -2.66019 -0.00155 0.00000 -0.27105 -0.26886 -2.92905 D77 -2.36860 0.00120 0.00000 -0.20614 -0.20501 -2.57361 D78 1.80028 0.00122 0.00000 -0.21493 -0.21674 1.58355 D79 -0.27831 0.00040 0.00000 -0.23234 -0.23219 -0.51050 D80 2.35910 -0.00094 0.00000 0.24707 0.24493 2.60403 D81 -1.80821 -0.00059 0.00000 0.26806 0.26898 -1.53923 D82 0.27197 -0.00010 0.00000 0.27184 0.27021 0.54218 Item Value Threshold Converged? Maximum Force 0.026625 0.000450 NO RMS Force 0.002951 0.000300 NO Maximum Displacement 0.470329 0.001800 NO RMS Displacement 0.081206 0.001200 NO Predicted change in Energy=-7.755339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060187 0.845250 -0.157606 2 6 0 -1.462320 1.484931 -1.274627 3 6 0 -1.541476 -1.243360 -1.262141 4 6 0 -1.063914 -0.567869 -0.137199 5 1 0 -0.520077 1.392031 0.611444 6 1 0 -1.329601 2.564438 -1.315011 7 1 0 -1.434170 -2.324035 -1.332902 8 1 0 -0.532002 -1.105658 0.643317 9 6 0 -2.572563 0.919252 -2.148469 10 1 0 -2.469330 1.279678 -3.180163 11 1 0 -3.525231 1.330670 -1.791339 12 6 0 -2.637974 -0.634843 -2.106073 13 1 0 -2.635909 -1.061157 -3.116661 14 1 0 -3.597134 -0.938957 -1.666402 15 6 0 0.170917 -0.526508 -2.772364 16 6 0 0.120239 0.864491 -2.709950 17 6 0 1.893119 0.182799 -1.564490 18 1 0 -0.280592 -1.172569 -3.508283 19 1 0 -0.352432 1.524133 -3.421657 20 1 0 2.983874 0.202226 -1.628202 21 1 0 1.568798 0.146859 -0.514948 22 8 0 1.388971 -0.953791 -2.272799 23 8 0 1.352394 1.314958 -2.229016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348568 0.000000 3 C 2.411209 2.729468 0.000000 4 C 1.413271 2.380432 1.396370 0.000000 5 H 1.087256 2.110383 3.390997 2.167356 0.000000 6 H 2.089922 1.088384 3.814055 3.356959 2.396059 7 H 3.400816 3.809516 1.088291 2.156598 4.292458 8 H 2.174052 3.354870 2.160734 1.086901 2.497920 9 C 2.501258 1.521917 2.554527 2.921088 3.471792 10 H 3.363072 2.165009 3.302339 3.827303 4.264797 11 H 2.996857 2.132226 3.292562 3.521180 3.848127 12 C 2.911462 2.562598 1.511563 2.521630 3.997325 13 H 3.856591 3.354544 2.161071 3.404658 4.938992 14 H 3.449052 3.253637 2.117030 2.982176 4.482228 15 C 3.199109 2.992753 2.393103 2.910432 3.950750 16 C 2.812158 2.224768 3.049670 3.173786 3.423443 17 C 3.337691 3.610892 3.731192 3.368190 3.467052 18 H 3.988283 3.667153 2.576819 3.513326 4.858671 19 H 3.408200 2.417256 3.706259 3.958578 4.038745 20 H 4.350926 4.641011 4.764716 4.381863 4.325428 21 H 2.743539 3.399298 3.487809 2.754034 2.680040 22 O 3.702562 3.882470 3.113326 3.275113 4.179259 23 O 3.214329 2.976973 3.981749 3.709350 3.402984 6 7 8 9 10 6 H 0.000000 7 H 4.889624 0.000000 8 H 4.235660 2.490742 0.000000 9 C 2.224015 3.532704 4.007271 0.000000 10 H 2.535425 4.179793 4.905310 1.097705 0.000000 11 H 2.563174 4.235512 4.563185 1.097443 1.745382 12 C 3.545845 2.213664 3.495130 1.556048 2.201704 13 H 4.254095 2.494159 4.308810 2.205319 2.347614 14 H 4.187954 2.589995 3.841566 2.176022 2.913032 15 C 3.732209 2.807037 3.535023 3.163251 3.224828 16 C 2.633954 3.805147 3.943515 2.751263 2.664460 17 C 4.015018 4.172374 3.523599 4.563520 4.779592 18 H 4.458261 2.718253 4.159744 3.387912 3.303294 19 H 2.544613 4.510149 4.844798 2.629805 2.144606 20 H 4.927900 5.097873 4.385402 5.626615 5.771214 21 H 3.858174 3.973938 2.706241 4.518391 4.969218 22 O 4.548179 3.275835 3.495273 4.383777 4.549525 23 O 3.096725 4.670142 4.202455 3.945676 3.938464 11 12 13 14 15 11 H 0.000000 12 C 2.179339 0.000000 13 H 2.875449 1.096831 0.000000 14 H 2.274200 1.098081 1.744173 0.000000 15 C 4.251239 2.888867 2.877962 3.948605 0.000000 16 C 3.788221 3.196938 3.386722 4.261488 1.393321 17 C 5.543246 4.636018 4.946590 5.604605 2.219922 18 H 4.443173 2.795102 2.390251 3.800862 1.078347 19 H 3.572397 3.408173 3.462804 4.435744 2.213731 20 H 6.608210 5.703878 5.949252 6.679328 3.122961 21 H 5.383281 4.565049 5.089968 5.402934 2.739237 22 O 5.440583 4.042996 4.113792 5.022866 1.384121 23 O 4.897247 4.442958 4.726563 5.467586 2.254354 16 17 18 19 20 16 C 0.000000 17 C 2.218081 0.000000 18 H 2.224324 3.215645 0.000000 19 H 1.079385 3.207919 2.699049 0.000000 20 H 3.131960 1.092786 4.010174 4.011839 0.000000 21 H 2.726051 1.099097 3.757817 3.746594 1.801344 22 O 2.259852 1.430980 2.088474 3.239208 2.072582 23 O 1.397292 1.419775 3.238975 2.091072 2.064188 21 22 23 21 H 0.000000 22 O 2.081780 0.000000 23 O 2.085501 2.269467 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 -0.783997 0.691810 1.471288 2 6 0 -1.005013 1.352319 0.316509 3 6 0 -1.154273 -1.372848 0.282165 4 6 0 -0.826437 -0.720824 1.472642 5 1 0 -0.346380 1.216756 2.316894 6 1 0 -0.840546 2.428183 0.309573 7 1 0 -1.065337 -2.455326 0.213539 8 1 0 -0.426071 -1.279892 2.314369 9 6 0 -1.992069 0.824807 -0.714841 10 1 0 -1.732478 1.191774 -1.716293 11 1 0 -2.975445 1.258451 -0.492795 12 6 0 -2.102268 -0.727285 -0.702405 13 1 0 -1.965738 -1.144207 -1.707678 14 1 0 -3.122071 -1.009466 -0.408879 15 6 0 0.775070 -0.688568 -0.957326 16 6 0 0.751221 0.702661 -0.884815 17 6 0 2.323144 -0.037040 0.494236 18 1 0 0.417825 -1.315446 -1.758720 19 1 0 0.402656 1.381304 -1.648372 20 1 0 3.411866 -0.046428 0.587940 21 1 0 1.850495 -0.073860 1.485831 22 8 0 1.897420 -1.153084 -0.293742 23 8 0 1.912449 1.115329 -0.226274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063470 1.0114066 0.9523010 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8272170978 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= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 0.031358 -0.000349 0.001989 Ang= 3.60 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=329173426. 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) = -500.502799672 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0091 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 0.009788632 -0.020365659 0.031309585 2 6 -0.012519705 0.017905415 -0.028934031 3 6 0.007665104 0.005119219 0.009722143 4 6 -0.009021413 -0.005710648 -0.009143742 5 1 0.000136650 -0.000683544 0.000686663 6 1 -0.000696687 0.000454331 -0.002641504 7 1 0.001061610 0.000459524 0.001221036 8 1 0.000265465 -0.000207586 -0.000671211 9 6 -0.000970619 0.001302012 0.001226089 10 1 -0.000251477 0.000246905 0.000577386 11 1 0.000203826 -0.000116607 0.000118123 12 6 -0.000569074 0.001193207 0.000770376 13 1 0.000703967 0.000069393 0.000065636 14 1 -0.000312568 -0.000141853 -0.000167975 15 6 -0.003907891 0.007097804 -0.001651422 16 6 0.003184874 -0.004838965 -0.007404945 17 6 0.004375994 -0.001096673 -0.005033394 18 1 -0.000787390 -0.000083639 0.000047312 19 1 0.001491636 -0.000804945 -0.001730855 20 1 0.000263005 -0.000040268 -0.001569335 21 1 0.000748599 0.000245229 -0.002389865 22 8 0.000983242 -0.002136473 0.006917767 23 8 -0.001835779 0.002133822 0.008676165 ------------------------------------------------------------------- Cartesian Forces: Max 0.031309585 RMS 0.007179443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034129407 RMS 0.003331784 Search for a saddle point. Step number 24 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 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04793 -0.00578 0.00302 0.00412 0.00671 Eigenvalues --- 0.01256 0.01476 0.01663 0.01771 0.02158 Eigenvalues --- 0.02226 0.02560 0.02818 0.02958 0.03145 Eigenvalues --- 0.03360 0.03788 0.03904 0.04104 0.04177 Eigenvalues --- 0.04251 0.05139 0.05434 0.05649 0.06359 Eigenvalues --- 0.06684 0.07064 0.07741 0.07824 0.08506 Eigenvalues --- 0.09476 0.09719 0.09906 0.10498 0.10694 Eigenvalues --- 0.10785 0.11806 0.14009 0.16873 0.18113 Eigenvalues --- 0.21039 0.21401 0.22487 0.23631 0.25151 Eigenvalues --- 0.26382 0.31029 0.31079 0.31295 0.31386 Eigenvalues --- 0.31437 0.31587 0.31956 0.32064 0.32413 Eigenvalues --- 0.32595 0.33093 0.34793 0.34939 0.36964 Eigenvalues --- 0.37699 0.37789 0.53179 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.63995 0.57191 -0.13882 0.13071 -0.12880 D73 D2 D69 D13 D31 1 0.10856 -0.10832 0.10815 0.10756 0.10699 RFO step: Lambda0=1.204015210D-05 Lambda=-9.03337012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09672984 RMS(Int)= 0.00477596 Iteration 2 RMS(Cart)= 0.00641958 RMS(Int)= 0.00117573 Iteration 3 RMS(Cart)= 0.00001721 RMS(Int)= 0.00117566 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54842 0.03413 0.00000 0.11301 0.11173 2.66015 R2 2.67070 -0.00334 0.00000 0.00195 0.00006 2.67076 R3 2.05462 0.00021 0.00000 -0.00090 -0.00090 2.05371 R4 2.05675 0.00046 0.00000 -0.00069 -0.00069 2.05606 R5 2.87601 -0.00319 0.00000 -0.01535 -0.01463 2.86137 R6 4.20420 0.00482 0.00000 0.19401 0.19389 4.39810 R7 2.63876 -0.01161 0.00000 -0.05650 -0.05703 2.58172 R8 2.05657 -0.00043 0.00000 -0.00131 -0.00131 2.05527 R9 2.85644 0.00280 0.00000 0.01449 0.01510 2.87154 R10 4.52231 0.00209 0.00000 -0.07596 -0.07574 4.44657 R11 2.05395 -0.00025 0.00000 0.00037 0.00037 2.05432 R12 2.07436 -0.00049 0.00000 -0.00284 -0.00284 2.07152 R13 2.07387 -0.00018 0.00000 0.00032 0.00032 2.07419 R14 2.94051 0.00047 0.00000 0.00313 0.00480 2.94531 R15 2.07271 -0.00009 0.00000 0.00119 0.00119 2.07390 R16 2.07507 0.00024 0.00000 -0.00042 -0.00042 2.07465 R17 2.63300 -0.00280 0.00000 -0.00725 -0.00777 2.62523 R18 2.03778 0.00035 0.00000 0.00241 0.00241 2.04019 R19 2.61561 0.00450 0.00000 0.02734 0.02699 2.64260 R20 2.03974 0.00000 0.00000 -0.00220 -0.00220 2.03755 R21 2.64050 0.00298 0.00000 -0.00407 -0.00421 2.63629 R22 2.06507 0.00035 0.00000 0.00237 0.00237 2.06743 R23 2.07699 -0.00251 0.00000 -0.00755 -0.00755 2.06945 R24 2.70416 -0.00165 0.00000 -0.00817 -0.00763 2.69653 R25 2.68299 -0.00029 0.00000 0.00610 0.00676 2.68975 A1 2.07769 -0.00516 0.00000 -0.01344 -0.01470 2.06299 A2 2.08917 0.00349 0.00000 0.01194 0.01232 2.10149 A3 2.08741 0.00144 0.00000 0.00944 0.00950 2.09691 A4 2.05425 0.00317 0.00000 0.03251 0.03167 2.08593 A5 2.11392 -0.00312 0.00000 -0.03263 -0.03279 2.08113 A6 1.76194 -0.00079 0.00000 0.00426 0.00422 1.76617 A7 2.02229 -0.00020 0.00000 0.00382 0.00519 2.02748 A8 1.73749 -0.00039 0.00000 -0.01157 -0.01035 1.72714 A9 1.61565 0.00132 0.00000 -0.00331 -0.00535 1.61029 A10 2.09327 -0.00314 0.00000 -0.02161 -0.02276 2.07051 A11 2.09802 0.00211 0.00000 0.00628 0.00586 2.10388 A12 1.68985 0.00402 0.00000 0.03410 0.03482 1.72468 A13 2.02081 0.00061 0.00000 0.00838 0.00993 2.03074 A14 1.75775 0.00012 0.00000 -0.00229 -0.00087 1.75688 A15 1.61695 -0.00304 0.00000 -0.01448 -0.01669 1.60026 A16 2.06345 0.00355 0.00000 0.01795 0.01738 2.08083 A17 2.09881 -0.00144 0.00000 -0.01311 -0.01340 2.08541 A18 2.10196 -0.00222 0.00000 -0.01101 -0.01088 2.09108 A19 1.92730 -0.00036 0.00000 0.00283 0.00366 1.93096 A20 1.88292 0.00141 0.00000 -0.00365 -0.00247 1.88044 A21 1.96735 -0.00194 0.00000 0.00270 -0.00056 1.96679 A22 1.83837 -0.00036 0.00000 0.00246 0.00196 1.84033 A23 1.93638 0.00093 0.00000 -0.00206 -0.00068 1.93570 A24 1.90610 0.00047 0.00000 -0.00245 -0.00189 1.90421 A25 1.96794 0.00322 0.00000 0.01294 0.00945 1.97739 A26 1.93540 -0.00052 0.00000 -0.00867 -0.00730 1.92810 A27 1.87401 -0.00162 0.00000 0.00004 0.00080 1.87481 A28 1.94229 -0.00209 0.00000 -0.00668 -0.00553 1.93676 A29 1.90099 0.00026 0.00000 0.00064 0.00155 1.90255 A30 1.83684 0.00059 0.00000 0.00135 0.00082 1.83766 A31 1.81806 0.00320 0.00000 0.05881 0.05655 1.87462 A32 1.52238 -0.00101 0.00000 -0.04101 -0.03985 1.48253 A33 1.88542 -0.00143 0.00000 0.01820 0.01890 1.90432 A34 2.23124 -0.00075 0.00000 0.00032 -0.00086 2.23037 A35 1.90078 0.00006 0.00000 -0.00669 -0.00681 1.89398 A36 2.01510 0.00011 0.00000 -0.01284 -0.01238 2.00272 A37 1.91048 -0.00226 0.00000 -0.05842 -0.06008 1.85040 A38 1.51423 0.00006 0.00000 0.00963 0.00999 1.52422 A39 1.89157 0.00200 0.00000 -0.00983 -0.00818 1.88339 A40 2.20993 0.00043 0.00000 0.00466 0.00251 2.21243 A41 1.88094 -0.00002 0.00000 0.02030 0.02021 1.90115 A42 1.99993 -0.00009 0.00000 0.01356 0.01366 2.01359 A43 1.92921 0.00078 0.00000 0.00786 0.00782 1.93703 A44 1.91444 0.00069 0.00000 0.00939 0.00980 1.92423 A45 1.91631 0.00052 0.00000 -0.00281 -0.00250 1.91381 A46 1.92062 -0.00134 0.00000 -0.01538 -0.01529 1.90533 A47 1.93975 -0.00132 0.00000 -0.02142 -0.02138 1.91837 A48 1.84161 0.00068 0.00000 0.02310 0.02204 1.86366 A49 1.81676 0.00039 0.00000 0.01828 0.01522 1.83198 A50 1.81302 0.00108 0.00000 0.01054 0.00801 1.82103 D1 -3.00575 0.00063 0.00000 -0.00155 0.00023 -3.00552 D2 0.60365 0.00098 0.00000 -0.01193 -0.01116 0.59249 D3 -1.13814 0.00084 0.00000 -0.00088 0.00227 -1.13586 D4 -0.12109 -0.00013 0.00000 0.03444 0.03471 -0.08637 D5 -2.79487 0.00022 0.00000 0.02406 0.02333 -2.77155 D6 1.74652 0.00008 0.00000 0.03510 0.03676 1.78328 D7 -0.04748 0.00018 0.00000 0.07524 0.07495 0.02748 D8 2.88705 -0.00063 0.00000 0.04072 0.03925 2.92630 D9 -2.93240 0.00063 0.00000 0.03891 0.04013 -2.89227 D10 0.00213 -0.00018 0.00000 0.00439 0.00442 0.00655 D11 -2.70151 0.00059 0.00000 -0.09386 -0.09294 -2.79446 D12 1.58115 0.00042 0.00000 -0.09624 -0.09582 1.48533 D13 -0.52480 0.00009 0.00000 -0.09239 -0.09143 -0.61623 D14 0.89981 0.00006 0.00000 -0.11157 -0.11113 0.78868 D15 -1.10071 -0.00011 0.00000 -0.11395 -0.11401 -1.21472 D16 3.07653 -0.00044 0.00000 -0.11010 -0.10963 2.96690 D17 -0.87883 -0.00014 0.00000 -0.09750 -0.09755 -0.97638 D18 -2.87935 -0.00031 0.00000 -0.09987 -0.10043 -2.97978 D19 1.29789 -0.00064 0.00000 -0.09602 -0.09604 1.20185 D20 0.98654 -0.00242 0.00000 -0.12236 -0.11981 0.86673 D21 -3.06517 -0.00239 0.00000 -0.12530 -0.12445 3.09357 D22 -1.06056 -0.00228 0.00000 -0.10859 -0.10744 -1.16800 D23 3.09564 0.00059 0.00000 -0.09018 -0.08815 3.00749 D24 -0.95607 0.00062 0.00000 -0.09312 -0.09279 -1.04886 D25 1.04854 0.00072 0.00000 -0.07640 -0.07578 0.97276 D26 -1.14949 0.00061 0.00000 -0.08854 -0.08528 -1.23478 D27 1.08198 0.00064 0.00000 -0.09148 -0.08992 0.99206 D28 3.08659 0.00074 0.00000 -0.07476 -0.07291 3.01368 D29 2.99798 0.00017 0.00000 -0.01513 -0.01682 2.98116 D30 0.06384 0.00088 0.00000 0.01970 0.01930 0.08314 D31 -0.55624 -0.00085 0.00000 -0.03244 -0.03325 -0.58949 D32 2.79281 -0.00014 0.00000 0.00240 0.00287 2.79568 D33 1.13828 -0.00160 0.00000 -0.02770 -0.03050 1.10778 D34 -1.79585 -0.00088 0.00000 0.00713 0.00562 -1.79023 D35 0.57179 0.00312 0.00000 -0.06880 -0.06907 0.50272 D36 2.76307 0.00241 0.00000 -0.07457 -0.07496 2.68811 D37 -1.52217 0.00193 0.00000 -0.07743 -0.07731 -1.59948 D38 -2.96602 0.00126 0.00000 -0.09224 -0.09255 -3.05857 D39 -0.77474 0.00055 0.00000 -0.09801 -0.09844 -0.87318 D40 1.22320 0.00007 0.00000 -0.10087 -0.10079 1.12241 D41 -1.16423 -0.00005 0.00000 -0.10081 -0.10055 -1.26478 D42 1.02705 -0.00076 0.00000 -0.10658 -0.10644 0.92061 D43 3.02499 -0.00124 0.00000 -0.10943 -0.10878 2.91621 D44 -0.98074 -0.00251 0.00000 -0.09434 -0.09724 -1.07799 D45 3.06135 -0.00189 0.00000 -0.09117 -0.09182 2.96953 D46 1.03853 -0.00152 0.00000 -0.06563 -0.06676 0.97177 D47 -3.11501 -0.00044 0.00000 -0.08124 -0.08370 3.08448 D48 0.92708 0.00018 0.00000 -0.07808 -0.07828 0.84881 D49 -1.09573 0.00055 0.00000 -0.05253 -0.05321 -1.14895 D50 1.12848 -0.00037 0.00000 -0.08611 -0.08992 1.03856 D51 -1.11261 0.00025 0.00000 -0.08294 -0.08449 -1.19711 D52 -3.13543 0.00062 0.00000 -0.05740 -0.05943 3.08833 D53 -0.05056 0.00143 0.00000 0.13467 0.13503 0.08447 D54 -2.23811 0.00128 0.00000 0.14148 0.14185 -2.09626 D55 2.02779 0.00160 0.00000 0.14324 0.14307 2.17085 D56 2.12118 0.00022 0.00000 0.13884 0.13892 2.26010 D57 -0.06637 0.00007 0.00000 0.14565 0.14574 0.07937 D58 -2.08366 0.00039 0.00000 0.14741 0.14695 -1.93670 D59 -2.14318 0.00059 0.00000 0.13920 0.13979 -2.00339 D60 1.95246 0.00044 0.00000 0.14601 0.14661 2.09907 D61 -0.06483 0.00075 0.00000 0.14777 0.14783 0.08299 D62 0.00838 -0.00261 0.00000 0.10007 0.09959 0.10798 D63 -1.75146 -0.00103 0.00000 0.13295 0.13398 -1.61747 D64 2.06216 -0.00146 0.00000 0.06788 0.06855 2.13071 D65 1.71246 -0.00158 0.00000 0.09429 0.09286 1.80532 D66 -0.04738 -0.00001 0.00000 0.12718 0.12725 0.07988 D67 -2.51695 -0.00044 0.00000 0.06211 0.06182 -2.45513 D68 -2.00008 -0.00258 0.00000 0.05298 0.05157 -1.94851 D69 2.52326 -0.00101 0.00000 0.08587 0.08596 2.60922 D70 0.05369 -0.00144 0.00000 0.02080 0.02052 0.07422 D71 -1.68194 -0.00385 0.00000 -0.15143 -0.15027 -1.83221 D72 0.28247 -0.00081 0.00000 -0.07690 -0.07719 0.20528 D73 2.93173 -0.00199 0.00000 -0.10799 -0.10856 2.82317 D74 1.69672 0.00150 0.00000 -0.01638 -0.01717 1.67955 D75 -0.36923 0.00310 0.00000 0.04706 0.04737 -0.32187 D76 -2.92905 0.00251 0.00000 -0.00493 -0.00453 -2.93358 D77 -2.57361 0.00145 0.00000 0.09051 0.09067 -2.48294 D78 1.58355 0.00090 0.00000 0.08456 0.08455 1.66809 D79 -0.51050 0.00279 0.00000 0.10478 0.10549 -0.40502 D80 2.60403 -0.00197 0.00000 -0.07168 -0.07198 2.53205 D81 -1.53923 -0.00152 0.00000 -0.07811 -0.07800 -1.61723 D82 0.54218 -0.00343 0.00000 -0.09417 -0.09481 0.44737 Item Value Threshold Converged? Maximum Force 0.034129 0.000450 NO RMS Force 0.003332 0.000300 NO Maximum Displacement 0.376553 0.001800 NO RMS Displacement 0.096202 0.001200 NO Predicted change in Energy=-7.809421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083869 0.800175 -0.096361 2 6 0 -1.472960 1.505608 -1.250731 3 6 0 -1.574717 -1.238624 -1.258924 4 6 0 -1.160663 -0.610870 -0.118329 5 1 0 -0.546040 1.305107 0.701681 6 1 0 -1.303787 2.579003 -1.305442 7 1 0 -1.487173 -2.321017 -1.319210 8 1 0 -0.683263 -1.185076 0.671710 9 6 0 -2.599380 0.962800 -2.104697 10 1 0 -2.560002 1.390261 -3.113352 11 1 0 -3.545375 1.315865 -1.674355 12 6 0 -2.614388 -0.594704 -2.160866 13 1 0 -2.501445 -0.951587 -3.192516 14 1 0 -3.599397 -0.954742 -1.836171 15 6 0 0.174518 -0.580103 -2.688346 16 6 0 0.142118 0.806116 -2.773524 17 6 0 1.964285 0.247328 -1.623296 18 1 0 -0.247811 -1.295354 -3.378010 19 1 0 -0.373859 1.395235 -3.514651 20 1 0 3.047150 0.249383 -1.779243 21 1 0 1.721007 0.346122 -0.560137 22 8 0 1.395524 -0.961935 -2.123657 23 8 0 1.372927 1.313977 -2.357116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407692 0.000000 3 C 2.397746 2.746130 0.000000 4 C 1.413304 2.420608 1.366189 0.000000 5 H 1.086778 2.170551 3.372345 2.172820 0.000000 6 H 2.162052 1.088021 3.827511 3.406613 2.495102 7 H 3.376367 3.827264 1.087600 2.115024 4.256584 8 H 2.166019 3.399879 2.127182 1.087099 2.494141 9 C 2.521237 1.514173 2.571290 2.914104 3.494157 10 H 3.410192 2.159704 3.364629 3.864303 4.314832 11 H 2.969009 2.123762 3.252920 3.438077 3.826444 12 C 2.924100 2.557835 1.519555 2.507097 4.010178 13 H 3.829408 3.296380 2.163330 3.371114 4.907244 14 H 3.526266 3.304209 2.124413 3.002774 4.568435 15 C 3.194854 3.021773 2.353024 2.896316 3.945314 16 C 2.944534 2.327373 3.069609 3.279504 3.577653 17 C 3.453753 3.679229 3.855562 3.573056 3.581360 18 H 3.982393 3.724473 2.500886 3.453598 4.847187 19 H 3.541598 2.519036 3.669820 4.022253 4.220808 20 H 4.494528 4.721104 4.883293 4.604819 4.492277 21 H 2.878990 3.467384 3.723107 3.068396 2.766105 22 O 3.655455 3.883165 3.105907 3.267825 4.109949 23 O 3.377995 3.059393 4.050976 3.890538 3.610921 6 7 8 9 10 6 H 0.000000 7 H 4.903469 0.000000 8 H 4.296797 2.429073 0.000000 9 C 2.220243 3.554919 3.999164 0.000000 10 H 2.501943 4.259518 4.947848 1.096202 0.000000 11 H 2.599294 4.193952 4.466588 1.097614 1.745625 12 C 3.538622 2.226916 3.478688 1.558589 2.202334 13 H 4.178576 2.532462 4.276978 2.204046 2.343917 14 H 4.247217 2.568160 3.853097 2.179245 2.865410 15 C 3.752034 2.768851 3.520193 3.227338 3.397141 16 C 2.718278 3.814260 4.063955 2.826250 2.785348 17 C 4.027162 4.312937 3.785280 4.644425 4.898544 18 H 4.518989 2.612789 4.074557 3.500066 3.553702 19 H 2.673327 4.457573 4.927408 2.669815 2.222676 20 H 4.958051 5.232463 4.688371 5.700718 5.875508 21 H 3.832834 4.240548 3.105243 4.629439 5.092757 22 O 4.527030 3.286972 3.490734 4.434436 4.707283 23 O 3.141832 4.740317 4.432490 3.995781 4.005701 11 12 13 14 15 11 H 0.000000 12 C 2.180299 0.000000 13 H 2.921633 1.097462 0.000000 14 H 2.277007 1.097860 1.745045 0.000000 15 C 4.296566 2.838389 2.748266 3.887029 0.000000 16 C 3.881446 3.152138 3.202108 4.240069 1.389211 17 C 5.612551 4.686390 4.882888 5.696038 2.241035 18 H 4.538153 2.751916 2.287236 3.704918 1.079621 19 H 3.667629 3.288247 3.184017 4.329409 2.210307 20 H 6.679055 5.736823 5.850348 6.754979 3.125144 21 H 5.469613 4.716264 5.142234 5.623808 2.789049 22 O 5.459188 4.026865 4.040908 5.003193 1.398401 23 O 4.965467 4.424959 4.565242 5.490217 2.265709 16 17 18 19 20 16 C 0.000000 17 C 2.226109 0.000000 18 H 2.221176 3.217493 0.000000 19 H 1.078222 3.218980 2.697003 0.000000 20 H 3.120538 1.094038 3.974800 4.003488 0.000000 21 H 2.757457 1.095103 3.809344 3.770710 1.803949 22 O 2.262600 1.426943 2.094068 3.259115 2.076963 23 O 1.395066 1.423354 3.236916 2.097082 2.066475 21 22 23 21 H 0.000000 22 O 2.064351 0.000000 23 O 2.070516 2.287966 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 -0.836572 0.413408 1.591742 2 6 0 -1.016035 1.314145 0.524942 3 6 0 -1.193718 -1.383948 0.045411 4 6 0 -0.949248 -0.969748 1.324139 5 1 0 -0.418799 0.754479 2.535259 6 1 0 -0.809632 2.371696 0.675852 7 1 0 -1.128704 -2.445986 -0.179803 8 1 0 -0.620728 -1.687797 2.071309 9 6 0 -2.006764 0.976699 -0.569274 10 1 0 -1.794651 1.556870 -1.474850 11 1 0 -2.998822 1.307511 -0.235898 12 6 0 -2.057206 -0.548724 -0.885093 13 1 0 -1.791291 -0.741999 -1.932164 14 1 0 -3.091316 -0.901820 -0.779092 15 6 0 0.779400 -0.601928 -0.970449 16 6 0 0.800720 0.779800 -0.828033 17 6 0 2.399147 -0.053721 0.478043 18 1 0 0.452274 -1.173887 -1.825687 19 1 0 0.426753 1.506843 -1.530970 20 1 0 3.492629 -0.085740 0.491900 21 1 0 1.992203 -0.112774 1.493011 22 8 0 1.883163 -1.134862 -0.297238 23 8 0 1.963304 1.146951 -0.149942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8879176 0.9859332 0.9281480 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.1028071336 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= 225 RedAO= T EigKep= 1.12D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997416 -0.071180 0.008745 0.004367 Ang= -8.24 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=329173426. 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) = -500.505345721 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0094 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 -0.008179222 0.010009989 -0.016882166 2 6 0.005585588 -0.009467849 0.017500308 3 6 -0.006696826 -0.003927361 -0.011112225 4 6 0.006411438 0.008490742 0.011988048 5 1 0.000348086 0.000229610 -0.000632943 6 1 0.000615153 -0.000341234 0.000791343 7 1 -0.000376384 -0.000310027 -0.001611939 8 1 0.000619497 0.000302604 0.000161237 9 6 0.000432471 -0.001486273 0.001065772 10 1 -0.000232567 0.000169852 -0.000267843 11 1 -0.000021344 -0.000028048 0.000158664 12 6 0.000301939 -0.001756389 0.000392502 13 1 0.000092251 -0.000318967 0.000050956 14 1 -0.000081853 0.000187300 -0.000521475 15 6 0.006405726 0.002968027 -0.001253382 16 6 0.001870636 -0.007842227 -0.001323620 17 6 -0.000072280 0.000590913 -0.001683640 18 1 -0.000825240 0.000813920 0.000474311 19 1 0.000985896 0.000649585 -0.000849150 20 1 -0.000148635 -0.000451787 -0.001065085 21 1 0.001303846 0.000794267 0.001834815 22 8 -0.004997719 0.001358626 -0.001445257 23 8 -0.003340457 -0.000635272 0.004230769 ------------------------------------------------------------------- Cartesian Forces: Max 0.017500308 RMS 0.004697894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019442094 RMS 0.002196775 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04822 -0.00167 0.00263 0.00374 0.00615 Eigenvalues --- 0.01269 0.01477 0.01683 0.01771 0.02159 Eigenvalues --- 0.02225 0.02560 0.02817 0.02959 0.03153 Eigenvalues --- 0.03357 0.03796 0.03915 0.04107 0.04175 Eigenvalues --- 0.04253 0.05137 0.05451 0.05638 0.06357 Eigenvalues --- 0.06684 0.07064 0.07739 0.07824 0.08517 Eigenvalues --- 0.09489 0.09719 0.09915 0.10525 0.10675 Eigenvalues --- 0.10780 0.11813 0.14015 0.16892 0.18098 Eigenvalues --- 0.21051 0.21400 0.22575 0.23661 0.25161 Eigenvalues --- 0.26448 0.31039 0.31184 0.31302 0.31401 Eigenvalues --- 0.31438 0.31615 0.32058 0.32076 0.32425 Eigenvalues --- 0.32648 0.34418 0.34842 0.34978 0.37055 Eigenvalues --- 0.37705 0.37889 0.53209 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.65362 0.56025 -0.13571 0.13091 -0.12202 D69 D2 D35 D31 R1 1 0.11787 -0.10923 -0.10553 0.10387 -0.10333 RFO step: Lambda0=3.311092843D-04 Lambda=-5.81778815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08297409 RMS(Int)= 0.01309593 Iteration 2 RMS(Cart)= 0.01793819 RMS(Int)= 0.00228113 Iteration 3 RMS(Cart)= 0.00048576 RMS(Int)= 0.00223498 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00223498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66015 -0.01944 0.00000 -0.09241 -0.09248 2.56767 R2 2.67076 -0.00134 0.00000 -0.00311 -0.00418 2.66657 R3 2.05371 -0.00019 0.00000 0.00078 0.00078 2.05449 R4 2.05606 -0.00028 0.00000 -0.00043 -0.00043 2.05563 R5 2.86137 0.00135 0.00000 0.00311 0.00304 2.86442 R6 4.39810 0.00154 0.00000 -0.03629 -0.03665 4.36145 R7 2.58172 0.01286 0.00000 0.05809 0.05713 2.63886 R8 2.05527 0.00037 0.00000 0.00343 0.00343 2.05869 R9 2.87154 -0.00329 0.00000 -0.01170 -0.01045 2.86110 R10 4.44657 0.00031 0.00000 -0.14214 -0.14199 4.30458 R11 2.05432 0.00023 0.00000 -0.00156 -0.00156 2.05276 R12 2.07152 0.00030 0.00000 0.00023 0.00023 2.07175 R13 2.07419 0.00007 0.00000 0.00094 0.00094 2.07513 R14 2.94531 -0.00085 0.00000 -0.00447 -0.00283 2.94247 R15 2.07390 0.00006 0.00000 0.00303 0.00303 2.07693 R16 2.07465 -0.00014 0.00000 -0.00153 -0.00153 2.07313 R17 2.62523 -0.00517 0.00000 -0.02016 -0.02114 2.60409 R18 2.04019 -0.00052 0.00000 0.00005 0.00005 2.04024 R19 2.64260 -0.00414 0.00000 -0.04838 -0.04789 2.59470 R20 2.03755 0.00047 0.00000 0.00532 0.00532 2.04286 R21 2.63629 -0.00160 0.00000 -0.00582 -0.00648 2.62981 R22 2.06743 0.00000 0.00000 0.00803 0.00803 2.07547 R23 2.06945 0.00156 0.00000 0.00857 0.00857 2.07801 R24 2.69653 0.00007 0.00000 0.00636 0.00709 2.70362 R25 2.68975 -0.00193 0.00000 -0.01006 -0.01030 2.67945 A1 2.06299 0.00331 0.00000 0.01414 0.01398 2.07697 A2 2.10149 -0.00217 0.00000 -0.00284 -0.00271 2.09878 A3 2.09691 -0.00117 0.00000 -0.01106 -0.01094 2.08597 A4 2.08593 -0.00200 0.00000 -0.01375 -0.01453 2.07140 A5 2.08113 0.00188 0.00000 -0.00553 -0.00675 2.07437 A6 1.76617 0.00081 0.00000 -0.02922 -0.02746 1.73870 A7 2.02748 0.00006 0.00000 0.01390 0.01578 2.04326 A8 1.72714 0.00033 0.00000 0.00121 0.00080 1.72794 A9 1.61029 -0.00089 0.00000 0.04347 0.04144 1.65173 A10 2.07051 0.00229 0.00000 0.01578 0.01535 2.08586 A11 2.10388 -0.00118 0.00000 0.01559 0.01477 2.11865 A12 1.72468 -0.00224 0.00000 -0.01596 -0.01546 1.70921 A13 2.03074 -0.00091 0.00000 -0.03824 -0.03689 1.99385 A14 1.75688 -0.00059 0.00000 -0.00231 -0.00158 1.75530 A15 1.60026 0.00228 0.00000 0.03444 0.03308 1.63334 A16 2.08083 -0.00307 0.00000 -0.02993 -0.03097 2.04985 A17 2.08541 0.00109 0.00000 0.01651 0.01711 2.10251 A18 2.09108 0.00194 0.00000 0.01090 0.01129 2.10237 A19 1.93096 0.00004 0.00000 0.01113 0.01322 1.94418 A20 1.88044 -0.00101 0.00000 -0.01162 -0.01075 1.86970 A21 1.96679 0.00163 0.00000 -0.00513 -0.00996 1.95683 A22 1.84033 0.00023 0.00000 0.00435 0.00365 1.84399 A23 1.93570 -0.00118 0.00000 -0.00175 -0.00052 1.93518 A24 1.90421 0.00019 0.00000 0.00324 0.00480 1.90901 A25 1.97739 -0.00253 0.00000 -0.01922 -0.02238 1.95501 A26 1.92810 0.00007 0.00000 -0.01146 -0.01093 1.91717 A27 1.87481 0.00158 0.00000 0.02762 0.02913 1.90394 A28 1.93676 0.00141 0.00000 0.01112 0.01190 1.94866 A29 1.90255 0.00014 0.00000 0.00043 0.00146 1.90401 A30 1.83766 -0.00051 0.00000 -0.00677 -0.00721 1.83045 A31 1.87462 -0.00136 0.00000 -0.03209 -0.03319 1.84142 A32 1.48253 0.00019 0.00000 0.04055 0.03947 1.52200 A33 1.90432 0.00055 0.00000 0.00004 0.00297 1.90728 A34 2.23037 0.00019 0.00000 -0.03411 -0.03279 2.19759 A35 1.89398 0.00029 0.00000 0.01421 0.01094 1.90491 A36 2.00272 -0.00006 0.00000 0.01327 0.01507 2.01779 A37 1.85040 0.00135 0.00000 0.03012 0.02792 1.87831 A38 1.52422 0.00055 0.00000 0.04902 0.04855 1.57277 A39 1.88339 -0.00248 0.00000 -0.12294 -0.12067 1.76272 A40 2.21243 -0.00043 0.00000 0.01044 0.00969 2.22213 A41 1.90115 0.00086 0.00000 0.01324 0.01005 1.91120 A42 2.01359 -0.00032 0.00000 -0.00633 -0.00332 2.01027 A43 1.93703 -0.00032 0.00000 -0.00998 -0.01014 1.92688 A44 1.92423 0.00008 0.00000 -0.01878 -0.01710 1.90714 A45 1.91381 0.00043 0.00000 0.00325 0.00579 1.91960 A46 1.90533 0.00112 0.00000 0.00918 0.01260 1.91793 A47 1.91837 0.00033 0.00000 -0.00115 0.00138 1.91975 A48 1.86366 -0.00168 0.00000 0.01854 0.00806 1.87171 A49 1.83198 0.00090 0.00000 0.04772 0.03534 1.86732 A50 1.82103 0.00006 0.00000 0.04706 0.03177 1.85280 D1 -3.00552 0.00002 0.00000 0.02116 0.02046 -2.98506 D2 0.59249 0.00015 0.00000 0.03060 0.02936 0.62185 D3 -1.13586 0.00018 0.00000 -0.00171 -0.00120 -1.13706 D4 -0.08637 -0.00029 0.00000 0.02096 0.02075 -0.06563 D5 -2.77155 -0.00016 0.00000 0.03040 0.02964 -2.74190 D6 1.78328 -0.00013 0.00000 -0.00191 -0.00091 1.78237 D7 0.02748 -0.00044 0.00000 0.03684 0.03728 0.06475 D8 2.92630 -0.00033 0.00000 0.02670 0.02724 2.95354 D9 -2.89227 0.00001 0.00000 0.03597 0.03594 -2.85633 D10 0.00655 0.00012 0.00000 0.02583 0.02591 0.03245 D11 -2.79446 -0.00102 0.00000 -0.13917 -0.13932 -2.93378 D12 1.48533 -0.00075 0.00000 -0.14367 -0.14450 1.34083 D13 -0.61623 -0.00132 0.00000 -0.13674 -0.13734 -0.75358 D14 0.78868 -0.00035 0.00000 -0.12318 -0.12295 0.66573 D15 -1.21472 -0.00007 0.00000 -0.12768 -0.12813 -1.34285 D16 2.96690 -0.00064 0.00000 -0.12075 -0.12097 2.84593 D17 -0.97638 -0.00027 0.00000 -0.14855 -0.14823 -1.12461 D18 -2.97978 0.00000 0.00000 -0.15305 -0.15341 -3.13318 D19 1.20185 -0.00057 0.00000 -0.14611 -0.14625 1.05559 D20 0.86673 0.00182 0.00000 -0.04036 -0.04149 0.82524 D21 3.09357 0.00176 0.00000 -0.00848 -0.00730 3.08626 D22 -1.16800 0.00135 0.00000 -0.01153 -0.00942 -1.17742 D23 3.00749 0.00005 0.00000 -0.06380 -0.06491 2.94258 D24 -1.04886 -0.00001 0.00000 -0.03191 -0.03072 -1.07959 D25 0.97276 -0.00042 0.00000 -0.03497 -0.03284 0.93992 D26 -1.23478 -0.00003 0.00000 -0.04091 -0.03993 -1.27470 D27 0.99206 -0.00008 0.00000 -0.00903 -0.00574 0.98632 D28 3.01368 -0.00050 0.00000 -0.01208 -0.00786 3.00582 D29 2.98116 -0.00023 0.00000 0.02011 0.02061 3.00177 D30 0.08314 -0.00021 0.00000 0.02952 0.02982 0.11296 D31 -0.58949 0.00006 0.00000 -0.00707 -0.00594 -0.59543 D32 2.79568 0.00008 0.00000 0.00233 0.00327 2.79895 D33 1.10778 0.00111 0.00000 0.02750 0.02719 1.13497 D34 -1.79023 0.00112 0.00000 0.03690 0.03640 -1.75384 D35 0.50272 -0.00119 0.00000 -0.10008 -0.10003 0.40269 D36 2.68811 -0.00119 0.00000 -0.10899 -0.10934 2.57877 D37 -1.59948 -0.00089 0.00000 -0.10766 -0.10758 -1.70706 D38 -3.05857 -0.00015 0.00000 -0.11430 -0.11371 3.11090 D39 -0.87318 -0.00015 0.00000 -0.12321 -0.12302 -0.99620 D40 1.12241 0.00015 0.00000 -0.12188 -0.12126 1.00115 D41 -1.26478 0.00022 0.00000 -0.10463 -0.10485 -1.36963 D42 0.92061 0.00022 0.00000 -0.11354 -0.11416 0.80645 D43 2.91621 0.00052 0.00000 -0.11220 -0.11240 2.80381 D44 -1.07799 0.00157 0.00000 -0.07365 -0.07303 -1.15102 D45 2.96953 0.00148 0.00000 -0.04668 -0.04652 2.92300 D46 0.97177 0.00145 0.00000 -0.07455 -0.07672 0.89505 D47 3.08448 0.00003 0.00000 -0.08466 -0.08399 3.00049 D48 0.84881 -0.00006 0.00000 -0.05768 -0.05748 0.79133 D49 -1.14895 -0.00009 0.00000 -0.08555 -0.08768 -1.23662 D50 1.03856 0.00052 0.00000 -0.05294 -0.05352 0.98504 D51 -1.19711 0.00044 0.00000 -0.02597 -0.02701 -1.22411 D52 3.08833 0.00041 0.00000 -0.05384 -0.05721 3.03112 D53 0.08447 -0.00089 0.00000 0.15059 0.14941 0.23388 D54 -2.09626 -0.00016 0.00000 0.17181 0.17161 -1.92464 D55 2.17085 -0.00041 0.00000 0.17347 0.17273 2.34359 D56 2.26010 -0.00051 0.00000 0.16006 0.15894 2.41903 D57 0.07937 0.00022 0.00000 0.18128 0.18114 0.26051 D58 -1.93670 -0.00004 0.00000 0.18294 0.18226 -1.75444 D59 -2.00339 -0.00079 0.00000 0.16626 0.16593 -1.83747 D60 2.09907 -0.00006 0.00000 0.18748 0.18813 2.28720 D61 0.08299 -0.00031 0.00000 0.18914 0.18925 0.27224 D62 0.10798 0.00161 0.00000 0.07267 0.07408 0.18205 D63 -1.61747 -0.00001 0.00000 -0.02006 -0.01848 -1.63595 D64 2.13071 -0.00016 0.00000 -0.04825 -0.04705 2.08365 D65 1.80532 0.00083 0.00000 0.08616 0.08639 1.89171 D66 0.07988 -0.00079 0.00000 -0.00657 -0.00617 0.07370 D67 -2.45513 -0.00094 0.00000 -0.03476 -0.03474 -2.48987 D68 -1.94851 0.00155 0.00000 0.08254 0.08289 -1.86562 D69 2.60922 -0.00007 0.00000 -0.01019 -0.00967 2.59956 D70 0.07422 -0.00022 0.00000 -0.03838 -0.03824 0.03598 D71 -1.83221 0.00099 0.00000 -0.09936 -0.09919 -1.93140 D72 0.20528 -0.00017 0.00000 -0.12970 -0.13109 0.07419 D73 2.82317 0.00053 0.00000 -0.15148 -0.15277 2.67040 D74 1.67955 0.00109 0.00000 0.16570 0.16704 1.84659 D75 -0.32187 0.00037 0.00000 0.18815 0.19056 -0.13130 D76 -2.93358 0.00034 0.00000 0.15803 0.16149 -2.77209 D77 -2.48294 0.00123 0.00000 0.24667 0.24865 -2.23430 D78 1.66809 0.00085 0.00000 0.26515 0.26406 1.93215 D79 -0.40502 0.00081 0.00000 0.25118 0.25085 -0.15416 D80 2.53205 -0.00195 0.00000 -0.28571 -0.28634 2.24572 D81 -1.61723 -0.00185 0.00000 -0.29678 -0.29431 -1.91154 D82 0.44737 -0.00131 0.00000 -0.27582 -0.27375 0.17362 Item Value Threshold Converged? Maximum Force 0.019442 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.449833 0.001800 NO RMS Displacement 0.090639 0.001200 NO Predicted change in Energy=-5.950366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082080 0.828443 -0.146293 2 6 0 -1.472693 1.500069 -1.260993 3 6 0 -1.587957 -1.212311 -1.302641 4 6 0 -1.171640 -0.579702 -0.129406 5 1 0 -0.519865 1.338781 0.631815 6 1 0 -1.265904 2.565942 -1.327651 7 1 0 -1.544066 -2.298680 -1.371159 8 1 0 -0.709243 -1.151432 0.670162 9 6 0 -2.651945 0.975165 -2.055627 10 1 0 -2.732151 1.473699 -3.028743 11 1 0 -3.561263 1.251317 -1.505418 12 6 0 -2.601504 -0.571638 -2.227051 13 1 0 -2.391048 -0.857680 -3.267161 14 1 0 -3.593918 -0.988653 -2.015541 15 6 0 0.183717 -0.638914 -2.614571 16 6 0 0.113419 0.730576 -2.750590 17 6 0 1.987006 0.260015 -1.604493 18 1 0 -0.176645 -1.365414 -3.327297 19 1 0 -0.361506 1.286573 -3.546801 20 1 0 3.025318 0.250619 -1.962349 21 1 0 1.959049 0.385360 -0.512382 22 8 0 1.350495 -0.968074 -1.969923 23 8 0 1.267824 1.308910 -2.231429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358755 0.000000 3 C 2.399527 2.715147 0.000000 4 C 1.411091 2.386748 1.396423 0.000000 5 H 1.087191 2.125234 3.375057 2.164449 0.000000 6 H 2.109099 1.087792 3.792037 3.367455 2.429404 7 H 3.390078 3.801016 1.089412 2.153031 4.276917 8 H 2.173824 3.367888 2.160508 1.086276 2.497698 9 C 2.476198 1.515784 2.546392 2.884310 3.449685 10 H 3.383431 2.170684 3.391645 3.880439 4.279264 11 H 2.858739 2.117485 3.162992 3.310036 3.718268 12 C 2.932308 2.549402 1.514027 2.538641 4.019458 13 H 3.781035 3.229097 2.151757 3.377831 4.850545 14 H 3.620118 3.355991 2.140591 3.097124 4.677098 15 C 3.138116 3.025081 2.277888 2.831350 3.865919 16 C 2.867256 2.307979 2.960751 3.199814 3.494514 17 C 3.445105 3.691239 3.878043 3.585812 3.528344 18 H 3.968829 3.763023 2.472746 3.440039 4.806770 19 H 3.506075 2.550536 3.575592 3.977170 4.181941 20 H 4.527986 4.720712 4.884433 4.654413 4.525715 21 H 3.094965 3.685084 3.969674 3.298367 2.891921 22 O 3.531362 3.816373 3.023147 3.146347 3.948274 23 O 3.178158 2.913541 3.921057 3.733141 3.375632 6 7 8 9 10 6 H 0.000000 7 H 4.872763 0.000000 8 H 4.256759 2.485981 0.000000 9 C 2.231957 3.523344 3.965656 0.000000 10 H 2.497317 4.288353 4.966424 1.096323 0.000000 11 H 2.651135 4.085289 4.317449 1.098111 1.748542 12 C 3.526636 2.198500 3.508655 1.557090 2.200723 13 H 4.092535 2.527584 4.291535 2.212512 2.368232 14 H 4.304415 2.516603 3.944724 2.178417 2.798642 15 C 3.745487 2.699283 3.442314 3.310385 3.624494 16 C 2.701084 3.718397 3.990022 2.861823 2.954127 17 C 3.996919 4.366902 3.799473 4.715382 5.076609 18 H 4.543196 2.562675 4.038457 3.636285 3.831489 19 H 2.716496 4.357282 4.883397 2.750761 2.433794 20 H 4.917127 5.265710 4.779415 5.724070 5.981769 21 H 3.977426 4.495930 3.298473 4.898034 5.433591 22 O 4.443796 3.241530 3.353534 4.450062 4.873535 23 O 2.969297 4.654191 4.287343 3.937878 4.081992 11 12 13 14 15 11 H 0.000000 12 C 2.182900 0.000000 13 H 2.986806 1.099064 0.000000 14 H 2.297554 1.097052 1.740863 0.000000 15 C 4.339132 2.812855 2.665172 3.840791 0.000000 16 C 3.914704 3.056249 3.010275 4.152155 1.378023 17 C 5.637001 4.704642 4.814672 5.733659 2.253926 18 H 4.649963 2.778591 2.272661 3.679729 1.079648 19 H 3.795646 3.195665 2.965646 4.239091 2.207673 20 H 6.677816 5.692741 5.680482 6.734457 3.048174 21 H 5.675372 4.965339 5.296915 5.914630 2.936008 22 O 5.409882 3.980148 3.961585 4.944666 1.373058 23 O 4.883696 4.302114 4.376551 5.381630 2.261881 16 17 18 19 20 16 C 0.000000 17 C 2.246174 0.000000 18 H 2.193149 3.208030 0.000000 19 H 1.081035 3.215881 2.667468 0.000000 20 H 3.054642 1.098290 3.837605 3.879982 0.000000 21 H 2.921490 1.099637 3.943368 3.924902 1.804851 22 O 2.241698 1.430695 2.081466 3.240513 2.071305 23 O 1.391636 1.417904 3.231010 2.094139 2.069098 21 22 23 21 H 0.000000 22 O 2.080036 0.000000 23 O 2.070232 2.293441 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 -0.757391 0.631456 1.489752 2 6 0 -1.009063 1.346067 0.361831 3 6 0 -1.142412 -1.361558 0.210150 4 6 0 -0.860638 -0.775165 1.445764 5 1 0 -0.285586 1.107398 2.345826 6 1 0 -0.786571 2.410855 0.357857 7 1 0 -1.100324 -2.445396 0.108445 8 1 0 -0.499948 -1.380013 2.272841 9 6 0 -2.091841 0.864079 -0.583093 10 1 0 -2.053322 1.396842 -1.540487 11 1 0 -3.056812 1.132786 -0.133121 12 6 0 -2.035245 -0.676419 -0.802623 13 1 0 -1.707105 -0.929133 -1.820661 14 1 0 -3.049198 -1.087668 -0.723274 15 6 0 0.775487 -0.766141 -0.864985 16 6 0 0.733574 0.608015 -0.959254 17 6 0 2.456075 0.074164 0.379883 18 1 0 0.494604 -1.462950 -1.640357 19 1 0 0.359912 1.197185 -1.785022 20 1 0 3.528991 0.063744 0.145396 21 1 0 2.301686 0.162150 1.465066 22 8 0 1.855939 -1.132309 -0.100896 23 8 0 1.824361 1.153210 -0.288736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9318888 1.0095661 0.9454652 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9364357669 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= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997516 0.068348 -0.013369 -0.010556 Ang= 8.08 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=329173426. 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) = -500.506001975 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0091 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 0.008976260 -0.012866195 0.020948104 2 6 -0.008022615 0.012408725 -0.019133492 3 6 0.001625064 -0.001159946 0.008166531 4 6 -0.005042465 -0.002964250 -0.008348240 5 1 0.000758802 -0.000281789 0.000342257 6 1 -0.000999001 0.000271329 -0.001309761 7 1 0.002101481 0.000281786 0.001675322 8 1 0.000235340 -0.000083437 -0.000565353 9 6 0.000014781 -0.001025903 -0.002166494 10 1 0.000737046 0.000036438 0.000059926 11 1 -0.000452147 -0.000842257 -0.000300956 12 6 -0.000179082 0.003601280 0.000215210 13 1 -0.000066359 0.000755488 -0.000184210 14 1 0.000100636 -0.000273492 0.000961828 15 6 -0.007404944 -0.001845947 -0.006284565 16 6 -0.002269355 0.010160202 -0.000272184 17 6 0.000661709 -0.001542016 0.001419526 18 1 -0.000770291 -0.000977587 -0.000111197 19 1 0.000803470 -0.000784697 0.000401058 20 1 0.000317445 0.000405935 0.000160357 21 1 0.000536603 -0.000979891 -0.001238007 22 8 0.007278866 -0.002343935 0.006938587 23 8 0.001058754 0.000050158 -0.001374245 ------------------------------------------------------------------- Cartesian Forces: Max 0.020948104 RMS 0.005113023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023110718 RMS 0.002377455 Search for a saddle point. Step number 26 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 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04866 -0.00025 0.00309 0.00364 0.00632 Eigenvalues --- 0.01301 0.01530 0.01683 0.01773 0.02160 Eigenvalues --- 0.02226 0.02563 0.02812 0.02969 0.03160 Eigenvalues --- 0.03361 0.03796 0.03924 0.04109 0.04184 Eigenvalues --- 0.04265 0.05144 0.05457 0.05667 0.06359 Eigenvalues --- 0.06691 0.07070 0.07739 0.07830 0.08530 Eigenvalues --- 0.09485 0.09725 0.09911 0.10483 0.10682 Eigenvalues --- 0.10766 0.11812 0.14036 0.16816 0.18046 Eigenvalues --- 0.20892 0.21210 0.22544 0.23640 0.25141 Eigenvalues --- 0.26388 0.31040 0.31202 0.31299 0.31404 Eigenvalues --- 0.31436 0.31625 0.32059 0.32114 0.32429 Eigenvalues --- 0.32659 0.34706 0.34882 0.35099 0.37173 Eigenvalues --- 0.37703 0.38048 0.53127 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.65326 0.56178 -0.13468 0.12978 -0.12082 D69 D2 D76 R1 D31 1 0.11705 -0.10878 -0.10762 -0.10587 0.10456 RFO step: Lambda0=1.450713151D-04 Lambda=-3.60428872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07439401 RMS(Int)= 0.00279677 Iteration 2 RMS(Cart)= 0.00390849 RMS(Int)= 0.00078141 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00078139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56767 0.02311 0.00000 0.04706 0.04705 2.61472 R2 2.66657 -0.00087 0.00000 -0.00164 -0.00128 2.66529 R3 2.05449 0.00050 0.00000 -0.00034 -0.00034 2.05415 R4 2.05563 0.00016 0.00000 0.00003 0.00003 2.05566 R5 2.86442 -0.00018 0.00000 -0.00013 -0.00015 2.86427 R6 4.36145 -0.00036 0.00000 0.00536 0.00512 4.36657 R7 2.63886 -0.00748 0.00000 -0.01661 -0.01625 2.62260 R8 2.05869 -0.00030 0.00000 -0.00221 -0.00221 2.05648 R9 2.86110 0.00328 0.00000 0.00071 0.00079 2.86189 R10 4.30458 0.00036 0.00000 0.04137 0.04134 4.34593 R11 2.05276 -0.00027 0.00000 0.00066 0.00066 2.05342 R12 2.07175 -0.00009 0.00000 0.00116 0.00116 2.07291 R13 2.07513 0.00001 0.00000 -0.00018 -0.00018 2.07494 R14 2.94247 -0.00050 0.00000 -0.00343 -0.00332 2.93915 R15 2.07693 -0.00003 0.00000 -0.00192 -0.00192 2.07501 R16 2.07313 0.00020 0.00000 0.00116 0.00116 2.07429 R17 2.60409 0.00572 0.00000 0.01690 0.01601 2.62009 R18 2.04024 0.00099 0.00000 0.00077 0.00077 2.04101 R19 2.59470 0.00895 0.00000 0.03528 0.03507 2.62978 R20 2.04286 -0.00105 0.00000 -0.00262 -0.00262 2.04024 R21 2.62981 0.00154 0.00000 -0.00137 -0.00147 2.62834 R22 2.07547 0.00024 0.00000 0.00137 0.00137 2.07684 R23 2.07801 -0.00135 0.00000 -0.00332 -0.00332 2.07469 R24 2.70362 -0.00020 0.00000 -0.01004 -0.00971 2.69391 R25 2.67945 0.00360 0.00000 0.00925 0.00967 2.68912 A1 2.07697 -0.00371 0.00000 -0.00614 -0.00744 2.06953 A2 2.09878 0.00226 0.00000 -0.00199 -0.00144 2.09734 A3 2.08597 0.00138 0.00000 0.00437 0.00497 2.09094 A4 2.07140 0.00166 0.00000 0.00516 0.00549 2.07689 A5 2.07437 -0.00182 0.00000 0.01688 0.01545 2.08982 A6 1.73870 -0.00089 0.00000 -0.01480 -0.01467 1.72403 A7 2.04326 0.00043 0.00000 -0.01217 -0.01132 2.03195 A8 1.72794 -0.00032 0.00000 0.00436 0.00484 1.73278 A9 1.65173 0.00057 0.00000 -0.01131 -0.01182 1.63991 A10 2.08586 -0.00222 0.00000 -0.00728 -0.00735 2.07851 A11 2.11865 0.00078 0.00000 -0.01098 -0.01169 2.10696 A12 1.70921 0.00178 0.00000 -0.00321 -0.00310 1.70611 A13 1.99385 0.00165 0.00000 0.02539 0.02622 2.02007 A14 1.75530 0.00016 0.00000 -0.01513 -0.01456 1.74074 A15 1.63334 -0.00238 0.00000 0.00213 0.00097 1.63431 A16 2.04985 0.00336 0.00000 0.01884 0.01797 2.06782 A17 2.10251 -0.00143 0.00000 -0.00967 -0.00922 2.09329 A18 2.10237 -0.00196 0.00000 -0.00803 -0.00763 2.09474 A19 1.94418 -0.00038 0.00000 -0.01661 -0.01504 1.92914 A20 1.86970 0.00133 0.00000 0.00984 0.01063 1.88033 A21 1.95683 -0.00114 0.00000 0.01589 0.01210 1.96893 A22 1.84399 0.00001 0.00000 -0.00133 -0.00188 1.84210 A23 1.93518 0.00137 0.00000 0.00167 0.00241 1.93760 A24 1.90901 -0.00115 0.00000 -0.01029 -0.00884 1.90017 A25 1.95501 0.00299 0.00000 0.01842 0.01495 1.96996 A26 1.91717 -0.00016 0.00000 0.00465 0.00552 1.92269 A27 1.90394 -0.00173 0.00000 -0.01824 -0.01687 1.88707 A28 1.94866 -0.00177 0.00000 -0.01144 -0.01062 1.93804 A29 1.90401 -0.00027 0.00000 -0.00165 -0.00037 1.90364 A30 1.83045 0.00076 0.00000 0.00692 0.00637 1.83683 A31 1.84142 0.00161 0.00000 0.02730 0.02452 1.86595 A32 1.52200 -0.00046 0.00000 0.00174 0.00232 1.52431 A33 1.90728 -0.00120 0.00000 -0.06007 -0.05889 1.84839 A34 2.19759 0.00003 0.00000 0.02100 0.02064 2.21823 A35 1.90491 -0.00042 0.00000 -0.00179 -0.00114 1.90377 A36 2.01779 0.00038 0.00000 -0.00288 -0.00349 2.01430 A37 1.87831 -0.00128 0.00000 -0.00888 -0.01161 1.86670 A38 1.57277 -0.00014 0.00000 -0.01953 -0.01877 1.55400 A39 1.76272 0.00254 0.00000 0.05023 0.05171 1.81443 A40 2.22213 0.00018 0.00000 -0.00621 -0.00635 2.21578 A41 1.91120 -0.00143 0.00000 -0.00668 -0.00654 1.90466 A42 2.01027 0.00090 0.00000 0.00500 0.00504 2.01531 A43 1.92688 -0.00037 0.00000 -0.00437 -0.00437 1.92251 A44 1.90714 -0.00003 0.00000 0.00548 0.00570 1.91283 A45 1.91960 -0.00038 0.00000 -0.00854 -0.00844 1.91116 A46 1.91793 -0.00076 0.00000 0.00042 0.00008 1.91802 A47 1.91975 0.00041 0.00000 0.00258 0.00234 1.92209 A48 1.87171 0.00116 0.00000 0.00470 0.00495 1.87666 A49 1.86732 -0.00103 0.00000 -0.00348 -0.00416 1.86316 A50 1.85280 0.00173 0.00000 0.01032 0.00991 1.86270 D1 -2.98506 0.00018 0.00000 -0.00262 -0.00298 -2.98804 D2 0.62185 -0.00056 0.00000 -0.02224 -0.02313 0.59872 D3 -1.13706 -0.00020 0.00000 -0.00486 -0.00453 -1.14159 D4 -0.06563 -0.00004 0.00000 -0.02124 -0.02137 -0.08700 D5 -2.74190 -0.00078 0.00000 -0.04086 -0.04152 -2.78342 D6 1.78237 -0.00042 0.00000 -0.02348 -0.02292 1.75945 D7 0.06475 0.00012 0.00000 -0.04503 -0.04496 0.01979 D8 2.95354 -0.00030 0.00000 -0.04117 -0.04104 2.91251 D9 -2.85633 0.00022 0.00000 -0.02574 -0.02582 -2.88215 D10 0.03245 -0.00020 0.00000 -0.02187 -0.02189 0.01056 D11 -2.93378 0.00128 0.00000 0.12871 0.12903 -2.80475 D12 1.34083 0.00071 0.00000 0.13332 0.13312 1.47395 D13 -0.75358 0.00193 0.00000 0.13023 0.12976 -0.62382 D14 0.66573 0.00022 0.00000 0.10499 0.10518 0.77091 D15 -1.34285 -0.00036 0.00000 0.10960 0.10927 -1.23358 D16 2.84593 0.00087 0.00000 0.10651 0.10591 2.95184 D17 -1.12461 0.00019 0.00000 0.10854 0.10812 -1.01649 D18 -3.13318 -0.00039 0.00000 0.11315 0.11221 -3.02098 D19 1.05559 0.00083 0.00000 0.11007 0.10885 1.16444 D20 0.82524 -0.00084 0.00000 0.09807 0.09756 0.92280 D21 3.08626 -0.00104 0.00000 0.08092 0.08050 -3.11642 D22 -1.17742 0.00009 0.00000 0.08662 0.08627 -1.09115 D23 2.94258 0.00056 0.00000 0.10052 0.10052 3.04309 D24 -1.07959 0.00035 0.00000 0.08338 0.08346 -0.99613 D25 0.93992 0.00149 0.00000 0.08907 0.08923 1.02915 D26 -1.27470 0.00108 0.00000 0.08626 0.08709 -1.18761 D27 0.98632 0.00087 0.00000 0.06911 0.07003 1.05635 D28 3.00582 0.00201 0.00000 0.07481 0.07580 3.08163 D29 3.00177 -0.00045 0.00000 -0.01434 -0.01407 2.98770 D30 0.11296 -0.00011 0.00000 -0.01796 -0.01777 0.09519 D31 -0.59543 0.00045 0.00000 0.01019 0.01098 -0.58445 D32 2.79895 0.00079 0.00000 0.00657 0.00729 2.80624 D33 1.13497 -0.00106 0.00000 0.00805 0.00742 1.14239 D34 -1.75384 -0.00072 0.00000 0.00443 0.00373 -1.75011 D35 0.40269 0.00071 0.00000 0.09527 0.09529 0.49798 D36 2.57877 0.00044 0.00000 0.09714 0.09651 2.67528 D37 -1.70706 0.00029 0.00000 0.09783 0.09772 -1.60934 D38 3.11090 0.00063 0.00000 0.11124 0.11180 -3.06048 D39 -0.99620 0.00036 0.00000 0.11311 0.11301 -0.88319 D40 1.00115 0.00022 0.00000 0.11380 0.11423 1.11538 D41 -1.36963 -0.00004 0.00000 0.09979 0.10053 -1.26910 D42 0.80645 -0.00031 0.00000 0.10166 0.10174 0.90819 D43 2.80381 -0.00045 0.00000 0.10236 0.10295 2.90676 D44 -1.15102 -0.00112 0.00000 0.09492 0.09522 -1.05581 D45 2.92300 -0.00124 0.00000 0.06841 0.06873 2.99174 D46 0.89505 -0.00133 0.00000 0.07791 0.07761 0.97266 D47 3.00049 0.00064 0.00000 0.10785 0.10784 3.10833 D48 0.79133 0.00051 0.00000 0.08135 0.08136 0.87269 D49 -1.23662 0.00042 0.00000 0.09084 0.09024 -1.14639 D50 0.98504 -0.00052 0.00000 0.08360 0.08296 1.06801 D51 -1.22411 -0.00064 0.00000 0.05710 0.05648 -1.16763 D52 3.03112 -0.00074 0.00000 0.06660 0.06536 3.09647 D53 0.23388 0.00064 0.00000 -0.14920 -0.14991 0.08397 D54 -1.92464 -0.00005 0.00000 -0.16047 -0.16030 -2.08494 D55 2.34359 0.00021 0.00000 -0.16136 -0.16177 2.18182 D56 2.41903 0.00033 0.00000 -0.15782 -0.15875 2.26029 D57 0.26051 -0.00036 0.00000 -0.16909 -0.16913 0.09138 D58 -1.75444 -0.00010 0.00000 -0.16998 -0.17061 -1.92505 D59 -1.83747 0.00045 0.00000 -0.16461 -0.16491 -2.00237 D60 2.28720 -0.00024 0.00000 -0.17589 -0.17529 2.11191 D61 0.27224 0.00001 0.00000 -0.17677 -0.17677 0.09548 D62 0.18205 -0.00201 0.00000 -0.10827 -0.10870 0.07335 D63 -1.63595 -0.00080 0.00000 -0.07077 -0.07038 -1.70634 D64 2.08365 -0.00035 0.00000 -0.05759 -0.05763 2.02603 D65 1.89171 -0.00135 0.00000 -0.07700 -0.07774 1.81397 D66 0.07370 -0.00014 0.00000 -0.03950 -0.03942 0.03428 D67 -2.48987 0.00031 0.00000 -0.02631 -0.02667 -2.51654 D68 -1.86562 -0.00126 0.00000 -0.05187 -0.05233 -1.91796 D69 2.59956 -0.00005 0.00000 -0.01437 -0.01401 2.58554 D70 0.03598 0.00040 0.00000 -0.00118 -0.00126 0.03472 D71 -1.93140 -0.00149 0.00000 -0.00757 -0.00609 -1.93749 D72 0.07419 -0.00046 0.00000 -0.00877 -0.00899 0.06520 D73 2.67040 -0.00047 0.00000 0.02285 0.02252 2.69292 D74 1.84659 -0.00093 0.00000 0.02192 0.02013 1.86672 D75 -0.13130 -0.00016 0.00000 0.01073 0.01106 -0.12024 D76 -2.77209 0.00037 0.00000 0.02567 0.02581 -2.74628 D77 -2.23430 0.00017 0.00000 0.02006 0.02006 -2.21424 D78 1.93215 0.00113 0.00000 0.02171 0.02179 1.95394 D79 -0.15416 0.00037 0.00000 0.01558 0.01597 -0.13819 D80 2.24572 0.00070 0.00000 -0.00957 -0.00975 2.23596 D81 -1.91154 0.00026 0.00000 -0.01892 -0.01916 -1.93070 D82 0.17362 0.00026 0.00000 -0.01417 -0.01478 0.15884 Item Value Threshold Converged? Maximum Force 0.023111 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.306738 0.001800 NO RMS Displacement 0.074069 0.001200 NO Predicted change in Energy=-2.096299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107863 0.838298 -0.132024 2 6 0 -1.519329 1.514231 -1.267058 3 6 0 -1.567240 -1.219340 -1.288332 4 6 0 -1.143405 -0.571660 -0.136411 5 1 0 -0.561938 1.362532 0.648193 6 1 0 -1.360734 2.588714 -1.327513 7 1 0 -1.462715 -2.300411 -1.356376 8 1 0 -0.633901 -1.129385 0.644680 9 6 0 -2.644105 0.949896 -2.111906 10 1 0 -2.624743 1.385119 -3.118622 11 1 0 -3.593123 1.278014 -1.667680 12 6 0 -2.629151 -0.604058 -2.175642 13 1 0 -2.508801 -0.955108 -3.209078 14 1 0 -3.606550 -0.985647 -1.853222 15 6 0 0.161579 -0.574265 -2.660913 16 6 0 0.137210 0.810904 -2.716364 17 6 0 2.000613 0.199536 -1.597179 18 1 0 -0.231010 -1.262597 -3.394804 19 1 0 -0.304707 1.421883 -3.489059 20 1 0 3.035400 0.188818 -1.967235 21 1 0 1.991536 0.260799 -0.501050 22 8 0 1.328444 -0.983471 -2.022495 23 8 0 1.307933 1.310171 -2.155452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383651 0.000000 3 C 2.404568 2.734073 0.000000 4 C 1.410412 2.402211 1.387822 0.000000 5 H 1.087012 2.146577 3.380359 2.166750 0.000000 6 H 2.134735 1.087806 3.813851 3.384364 2.458660 7 H 3.387691 3.816107 1.088242 2.139826 4.271633 8 H 2.167875 3.380447 2.148430 1.086626 2.492958 9 C 2.508471 1.515706 2.558026 2.910294 3.481930 10 H 3.394069 2.160301 3.354322 3.862243 4.294714 11 H 2.954337 2.125305 3.238037 3.430335 3.815559 12 C 2.927641 2.558199 1.514445 2.523283 4.014336 13 H 3.827165 3.293650 2.155370 3.384172 4.903088 14 H 3.540160 3.308998 2.128966 3.030826 4.587012 15 C 3.162610 3.021606 2.299765 2.841849 3.901903 16 C 2.868758 2.310687 3.011032 3.194935 3.480423 17 C 3.495329 3.771922 3.852035 3.551540 3.600129 18 H 3.978488 3.727981 2.494916 3.453546 4.831836 19 H 3.500759 2.533993 3.662410 3.989721 4.145665 20 H 4.577822 4.795051 4.860876 4.625219 4.599881 21 H 3.174266 3.805789 3.933893 3.264017 3.009121 22 O 3.581664 3.862513 2.996601 3.136389 4.026145 23 O 3.186377 2.970571 3.926441 3.691459 3.370398 6 7 8 9 10 6 H 0.000000 7 H 4.890274 0.000000 8 H 4.271076 2.462206 0.000000 9 C 2.224419 3.539916 3.995385 0.000000 10 H 2.500887 4.247229 4.944555 1.096937 0.000000 11 H 2.610979 4.176204 4.460894 1.098014 1.747703 12 C 3.538644 2.215714 3.494454 1.555332 2.201376 13 H 4.173371 2.517269 4.289181 2.202529 2.344842 14 H 4.253953 2.563492 3.885462 2.177049 2.861069 15 C 3.754975 2.705500 3.444981 3.239806 3.436899 16 C 2.708016 3.753613 3.956760 2.849632 2.849546 17 C 4.132741 4.278126 3.705756 4.733011 5.011418 18 H 4.514706 2.597950 4.061711 3.516245 3.580032 19 H 2.673756 4.443512 4.868792 2.755377 2.349711 20 H 5.049231 5.177108 4.692923 5.732098 5.898647 21 H 4.164126 4.384431 3.184058 4.955692 5.424556 22 O 4.524951 3.157312 3.314500 4.418942 4.737024 23 O 3.072774 4.620748 4.190810 3.968665 4.049599 11 12 13 14 15 11 H 0.000000 12 C 2.174733 0.000000 13 H 2.922071 1.098048 0.000000 14 H 2.271292 1.097667 1.744801 0.000000 15 C 4.302934 2.832764 2.752536 3.875616 0.000000 16 C 3.902988 3.153926 3.219152 4.241267 1.386493 17 C 5.697190 4.734459 4.926077 5.736767 2.261049 18 H 4.554280 2.769677 2.305943 3.721215 1.080056 19 H 3.761888 3.351499 3.253691 4.401628 2.210850 20 H 6.724091 5.723568 5.795593 6.745951 3.053249 21 H 5.795185 4.990290 5.391185 5.892416 2.951455 22 O 5.427894 3.978690 4.016620 4.937896 1.391618 23 O 4.925374 4.377821 4.561696 5.432703 2.262900 16 17 18 19 20 16 C 0.000000 17 C 2.258012 0.000000 18 H 2.212526 3.217053 0.000000 19 H 1.079650 3.223018 2.687145 0.000000 20 H 3.057399 1.099017 3.848895 3.872042 0.000000 21 H 2.940877 1.097877 3.954018 3.943228 1.801258 22 O 2.262802 1.425555 2.095958 3.256335 2.071476 23 O 1.390857 1.423020 3.243990 2.095613 2.068091 21 22 23 21 H 0.000000 22 O 2.074293 0.000000 23 O 2.074980 2.297583 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 -0.778045 0.629922 1.506000 2 6 0 -1.054352 1.355742 0.360866 3 6 0 -1.120210 -1.373997 0.221796 4 6 0 -0.823514 -0.778192 1.439596 5 1 0 -0.319233 1.115808 2.363321 6 1 0 -0.881864 2.429784 0.362841 7 1 0 -1.016871 -2.452661 0.121406 8 1 0 -0.409158 -1.372910 2.249148 9 6 0 -2.081385 0.839398 -0.627039 10 1 0 -1.945825 1.314354 -1.606483 11 1 0 -3.071775 1.160926 -0.278642 12 6 0 -2.071102 -0.710820 -0.752650 13 1 0 -1.838132 -1.021600 -1.779709 14 1 0 -3.081375 -1.093150 -0.557596 15 6 0 0.756613 -0.695430 -0.921009 16 6 0 0.749082 0.691043 -0.921739 17 6 0 2.470371 0.012767 0.372759 18 1 0 0.443721 -1.348984 -1.721938 19 1 0 0.401344 1.337813 -1.713200 20 1 0 3.540053 0.004348 0.120672 21 1 0 2.338741 0.030153 1.462578 22 8 0 1.841294 -1.144008 -0.173449 23 8 0 1.853159 1.153200 -0.213285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9213963 1.0025172 0.9369227 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8060926672 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= 225 RedAO= T EigKep= 1.06D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006828 -0.001606 -0.000758 Ang= -0.81 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=329173426. 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) = -500.507822380 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0094 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 0.000678367 -0.000961990 0.000480823 2 6 -0.000069286 -0.000555645 -0.000991512 3 6 0.001647315 0.001616621 0.002336482 4 6 -0.001598959 -0.000891872 -0.001991386 5 1 0.000043013 -0.000050254 0.000002140 6 1 -0.000258694 0.000102976 -0.000301045 7 1 0.000295603 0.000033385 0.000253227 8 1 -0.000015480 0.000022784 -0.000019274 9 6 -0.000041359 0.000942943 0.000459291 10 1 0.000010020 -0.000011872 0.000061054 11 1 0.000085331 0.000416583 -0.000187826 12 6 -0.000100529 -0.000707551 -0.000330851 13 1 -0.000026227 -0.000197852 0.000079726 14 1 -0.000013303 -0.000075298 -0.000093125 15 6 0.000455238 0.001224953 0.000606061 16 6 0.000751054 -0.002623301 0.001166410 17 6 0.000506512 -0.000187376 -0.000652271 18 1 -0.000057824 0.000253980 -0.000194367 19 1 0.000389274 0.000092147 -0.000347719 20 1 0.000129207 0.000097896 0.000060708 21 1 -0.000001673 -0.000052025 -0.000196029 22 8 -0.002088502 0.000959441 -0.000766386 23 8 -0.000719098 0.000551327 0.000565868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623301 RMS 0.000784022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002564181 RMS 0.000371524 Search for a saddle point. Step number 27 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 10 16 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04816 -0.00021 0.00262 0.00317 0.00620 Eigenvalues --- 0.01307 0.01551 0.01682 0.01770 0.02141 Eigenvalues --- 0.02218 0.02568 0.02812 0.02954 0.03149 Eigenvalues --- 0.03376 0.03793 0.03909 0.04103 0.04167 Eigenvalues --- 0.04247 0.05151 0.05448 0.05635 0.06380 Eigenvalues --- 0.06688 0.07091 0.07745 0.07828 0.08526 Eigenvalues --- 0.09483 0.09730 0.09900 0.10478 0.10650 Eigenvalues --- 0.10768 0.11818 0.14036 0.16878 0.18138 Eigenvalues --- 0.20922 0.21351 0.22569 0.23812 0.25174 Eigenvalues --- 0.26420 0.31041 0.31245 0.31307 0.31405 Eigenvalues --- 0.31438 0.31629 0.32064 0.32163 0.32442 Eigenvalues --- 0.32682 0.34715 0.35013 0.35382 0.37351 Eigenvalues --- 0.37735 0.38261 0.53267 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.65317 0.56074 -0.13661 0.13061 -0.11971 D69 D2 D76 D31 D35 1 0.11964 -0.11021 -0.10748 0.10461 -0.10262 RFO step: Lambda0=4.219491432D-06 Lambda=-5.34862875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08644518 RMS(Int)= 0.00767129 Iteration 2 RMS(Cart)= 0.00759062 RMS(Int)= 0.00112252 Iteration 3 RMS(Cart)= 0.00007458 RMS(Int)= 0.00112006 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61472 0.00064 0.00000 -0.01530 -0.01527 2.59945 R2 2.66529 -0.00047 0.00000 -0.00026 -0.00028 2.66501 R3 2.05415 0.00000 0.00000 -0.00018 -0.00018 2.05397 R4 2.05566 0.00008 0.00000 0.00154 0.00154 2.05719 R5 2.86427 -0.00067 0.00000 -0.00189 -0.00197 2.86230 R6 4.36657 -0.00045 0.00000 0.01109 0.01098 4.37754 R7 2.62260 -0.00256 0.00000 -0.01224 -0.01231 2.61030 R8 2.05648 -0.00002 0.00000 0.00069 0.00069 2.05717 R9 2.86189 0.00023 0.00000 0.00092 0.00128 2.86317 R10 4.34593 -0.00017 0.00000 0.02152 0.02143 4.36736 R11 2.05342 -0.00003 0.00000 0.00018 0.00018 2.05360 R12 2.07291 -0.00006 0.00000 0.00170 0.00170 2.07461 R13 2.07494 -0.00003 0.00000 -0.00084 -0.00084 2.07411 R14 2.93915 0.00049 0.00000 0.01158 0.01196 2.95111 R15 2.07501 -0.00001 0.00000 -0.00253 -0.00253 2.07248 R16 2.07429 0.00001 0.00000 0.00054 0.00054 2.07482 R17 2.62009 -0.00181 0.00000 -0.01383 -0.01504 2.60505 R18 2.04101 -0.00001 0.00000 -0.00018 -0.00018 2.04083 R19 2.62978 -0.00193 0.00000 -0.03223 -0.03241 2.59737 R20 2.04024 0.00014 0.00000 0.00265 0.00265 2.04289 R21 2.62834 -0.00018 0.00000 -0.00724 -0.00764 2.62069 R22 2.07684 0.00010 0.00000 0.00069 0.00069 2.07754 R23 2.07469 -0.00020 0.00000 -0.00162 -0.00162 2.07307 R24 2.69391 -0.00021 0.00000 -0.00038 0.00039 2.69430 R25 2.68912 -0.00040 0.00000 0.00069 0.00133 2.69045 A1 2.06953 -0.00021 0.00000 0.00456 0.00330 2.07282 A2 2.09734 0.00016 0.00000 -0.00369 -0.00312 2.09422 A3 2.09094 0.00004 0.00000 0.00030 0.00094 2.09188 A4 2.07689 0.00032 0.00000 -0.00346 -0.00362 2.07327 A5 2.08982 0.00008 0.00000 0.02906 0.02751 2.11733 A6 1.72403 -0.00025 0.00000 -0.00329 -0.00228 1.72175 A7 2.03195 -0.00040 0.00000 -0.01561 -0.01401 2.01793 A8 1.73278 -0.00009 0.00000 0.01168 0.01216 1.74493 A9 1.63991 0.00034 0.00000 -0.03134 -0.03301 1.60690 A10 2.07851 -0.00025 0.00000 0.00140 0.00153 2.08004 A11 2.10696 0.00037 0.00000 -0.01380 -0.01575 2.09121 A12 1.70611 0.00018 0.00000 0.01791 0.01850 1.72461 A13 2.02007 -0.00013 0.00000 0.00300 0.00455 2.02462 A14 1.74074 0.00010 0.00000 -0.01599 -0.01546 1.72528 A15 1.63431 -0.00024 0.00000 0.01976 0.01880 1.65310 A16 2.06782 0.00027 0.00000 -0.00340 -0.00482 2.06301 A17 2.09329 -0.00018 0.00000 0.00058 0.00113 2.09443 A18 2.09474 -0.00013 0.00000 0.00791 0.00853 2.10327 A19 1.92914 0.00005 0.00000 -0.01291 -0.01124 1.91791 A20 1.88033 0.00008 0.00000 0.01427 0.01635 1.89669 A21 1.96893 -0.00045 0.00000 -0.00164 -0.00793 1.96101 A22 1.84210 -0.00017 0.00000 -0.00889 -0.00977 1.83234 A23 1.93760 0.00017 0.00000 -0.00332 -0.00164 1.93596 A24 1.90017 0.00035 0.00000 0.01315 0.01501 1.91518 A25 1.96996 -0.00015 0.00000 0.00148 -0.00441 1.96555 A26 1.92269 0.00001 0.00000 0.00816 0.01039 1.93308 A27 1.88707 -0.00001 0.00000 -0.01383 -0.01242 1.87465 A28 1.93804 0.00009 0.00000 0.00172 0.00325 1.94129 A29 1.90364 0.00016 0.00000 -0.00024 0.00165 1.90529 A30 1.83683 -0.00009 0.00000 0.00215 0.00128 1.83811 A31 1.86595 0.00029 0.00000 0.00054 -0.00195 1.86400 A32 1.52431 0.00013 0.00000 0.00627 0.00716 1.53147 A33 1.84839 -0.00031 0.00000 -0.02438 -0.02267 1.82572 A34 2.21823 -0.00003 0.00000 -0.01397 -0.01444 2.20378 A35 1.90377 -0.00003 0.00000 0.00199 0.00224 1.90601 A36 2.01430 -0.00003 0.00000 0.02101 0.02123 2.03553 A37 1.86670 -0.00009 0.00000 0.00369 0.00114 1.86784 A38 1.55400 0.00005 0.00000 -0.02175 -0.02064 1.53336 A39 1.81443 -0.00015 0.00000 0.02256 0.02369 1.83812 A40 2.21578 -0.00005 0.00000 -0.00387 -0.00449 2.21128 A41 1.90466 0.00049 0.00000 0.00759 0.00794 1.91260 A42 2.01531 -0.00037 0.00000 -0.00516 -0.00480 2.01051 A43 1.92251 -0.00006 0.00000 0.00145 0.00145 1.92396 A44 1.91283 0.00043 0.00000 0.00254 0.00259 1.91542 A45 1.91116 0.00017 0.00000 0.00713 0.00735 1.91851 A46 1.91802 -0.00009 0.00000 -0.00318 -0.00331 1.91471 A47 1.92209 0.00008 0.00000 -0.00461 -0.00491 1.91718 A48 1.87666 -0.00054 0.00000 -0.00337 -0.00325 1.87341 A49 1.86316 0.00057 0.00000 0.00709 0.00607 1.86923 A50 1.86270 -0.00043 0.00000 -0.00460 -0.00617 1.85653 D1 -2.98804 0.00004 0.00000 0.00843 0.00846 -2.97958 D2 0.59872 0.00015 0.00000 -0.01241 -0.01352 0.58521 D3 -1.14159 -0.00012 0.00000 0.01916 0.02031 -1.12128 D4 -0.08700 0.00002 0.00000 0.01398 0.01389 -0.07311 D5 -2.78342 0.00013 0.00000 -0.00686 -0.00809 -2.79151 D6 1.75945 -0.00014 0.00000 0.02471 0.02573 1.78518 D7 0.01979 0.00014 0.00000 -0.04907 -0.04927 -0.02948 D8 2.91251 -0.00005 0.00000 -0.02518 -0.02540 2.88711 D9 -2.88215 0.00014 0.00000 -0.05403 -0.05411 -2.93627 D10 0.01056 -0.00004 0.00000 -0.03015 -0.03024 -0.01968 D11 -2.80475 0.00012 0.00000 0.16363 0.16460 -2.64014 D12 1.47395 0.00025 0.00000 0.17300 0.17310 1.64705 D13 -0.62382 0.00004 0.00000 0.14801 0.14814 -0.47568 D14 0.77091 0.00005 0.00000 0.14068 0.14113 0.91204 D15 -1.23358 0.00018 0.00000 0.15004 0.14963 -1.08395 D16 2.95184 -0.00003 0.00000 0.12506 0.12467 3.07651 D17 -1.01649 0.00005 0.00000 0.14670 0.14657 -0.86992 D18 -3.02098 0.00017 0.00000 0.15606 0.15507 -2.86590 D19 1.16444 -0.00004 0.00000 0.13108 0.13011 1.29455 D20 0.92280 -0.00001 0.00000 0.08619 0.08677 1.00957 D21 -3.11642 -0.00007 0.00000 0.07469 0.07463 -3.04179 D22 -1.09115 -0.00046 0.00000 0.06582 0.06620 -1.02494 D23 3.04309 0.00023 0.00000 0.08490 0.08573 3.12883 D24 -0.99613 0.00017 0.00000 0.07340 0.07359 -0.92254 D25 1.02915 -0.00022 0.00000 0.06453 0.06517 1.09431 D26 -1.18761 -0.00012 0.00000 0.06388 0.06597 -1.12164 D27 1.05635 -0.00018 0.00000 0.05237 0.05383 1.11018 D28 3.08163 -0.00057 0.00000 0.04351 0.04540 3.12703 D29 2.98770 -0.00016 0.00000 0.00775 0.00792 2.99562 D30 0.09519 0.00003 0.00000 -0.01508 -0.01498 0.08021 D31 -0.58445 -0.00024 0.00000 -0.01620 -0.01545 -0.59989 D32 2.80624 -0.00004 0.00000 -0.03903 -0.03835 2.76789 D33 1.14239 -0.00032 0.00000 0.01520 0.01432 1.15672 D34 -1.75011 -0.00012 0.00000 -0.00762 -0.00858 -1.75869 D35 0.49798 0.00019 0.00000 0.14782 0.14789 0.64588 D36 2.67528 0.00020 0.00000 0.15745 0.15690 2.83218 D37 -1.60934 0.00010 0.00000 0.15667 0.15695 -1.45239 D38 -3.06048 0.00009 0.00000 0.12443 0.12473 -2.93575 D39 -0.88319 0.00010 0.00000 0.13406 0.13375 -0.74944 D40 1.11538 -0.00001 0.00000 0.13328 0.13379 1.24917 D41 -1.26910 0.00006 0.00000 0.11703 0.11779 -1.15131 D42 0.90819 0.00007 0.00000 0.12666 0.12680 1.03500 D43 2.90676 -0.00004 0.00000 0.12588 0.12685 3.03361 D44 -1.05581 0.00007 0.00000 0.09174 0.09135 -0.96446 D45 2.99174 0.00000 0.00000 0.10426 0.10451 3.09625 D46 0.97266 0.00002 0.00000 0.08259 0.08237 1.05504 D47 3.10833 0.00026 0.00000 0.08941 0.08873 -3.08613 D48 0.87269 0.00019 0.00000 0.10193 0.10189 0.97458 D49 -1.14639 0.00021 0.00000 0.08025 0.07976 -1.06663 D50 1.06801 0.00043 0.00000 0.08442 0.08247 1.15047 D51 -1.16763 0.00036 0.00000 0.09694 0.09563 -1.07201 D52 3.09647 0.00038 0.00000 0.07527 0.07349 -3.11322 D53 0.08397 0.00012 0.00000 -0.19935 -0.19865 -0.11468 D54 -2.08494 0.00015 0.00000 -0.21257 -0.21158 -2.29652 D55 2.18182 0.00012 0.00000 -0.21602 -0.21598 1.96584 D56 2.26029 -0.00003 0.00000 -0.22026 -0.22056 2.03972 D57 0.09138 0.00000 0.00000 -0.23349 -0.23349 -0.14211 D58 -1.92505 -0.00004 0.00000 -0.23693 -0.23789 -2.16294 D59 -2.00237 0.00007 0.00000 -0.22513 -0.22446 -2.22683 D60 2.11191 0.00010 0.00000 -0.23835 -0.23738 1.87452 D61 0.09548 0.00006 0.00000 -0.24180 -0.24178 -0.14630 D62 0.07335 -0.00042 0.00000 -0.10167 -0.10134 -0.02799 D63 -1.70634 -0.00038 0.00000 -0.07384 -0.07274 -1.77908 D64 2.02603 -0.00041 0.00000 -0.07018 -0.06940 1.95663 D65 1.81397 -0.00002 0.00000 -0.09902 -0.09975 1.71422 D66 0.03428 0.00002 0.00000 -0.07119 -0.07115 -0.03687 D67 -2.51654 -0.00001 0.00000 -0.06753 -0.06782 -2.58436 D68 -1.91796 -0.00019 0.00000 -0.07451 -0.07508 -1.99303 D69 2.58554 -0.00015 0.00000 -0.04669 -0.04648 2.53906 D70 0.03472 -0.00018 0.00000 -0.04303 -0.04314 -0.00842 D71 -1.93749 -0.00016 0.00000 0.02036 0.02165 -1.91584 D72 0.06520 0.00001 0.00000 0.00944 0.00899 0.07419 D73 2.69292 -0.00014 0.00000 0.01848 0.01832 2.71124 D74 1.86672 0.00033 0.00000 0.07769 0.07624 1.94296 D75 -0.12024 0.00030 0.00000 0.05922 0.05946 -0.06078 D76 -2.74628 0.00020 0.00000 0.06257 0.06290 -2.68338 D77 -2.21424 0.00006 0.00000 0.01908 0.01929 -2.19495 D78 1.95394 -0.00009 0.00000 0.01768 0.01794 1.97189 D79 -0.13819 0.00019 0.00000 0.02709 0.02766 -0.11053 D80 2.23596 -0.00011 0.00000 -0.04899 -0.04892 2.18704 D81 -1.93070 -0.00002 0.00000 -0.04554 -0.04553 -1.97623 D82 0.15884 -0.00041 0.00000 -0.05406 -0.05424 0.10460 Item Value Threshold Converged? Maximum Force 0.002564 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.431577 0.001800 NO RMS Displacement 0.088818 0.001200 NO Predicted change in Energy=-5.398376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162402 0.848064 -0.117168 2 6 0 -1.565303 1.509890 -1.253764 3 6 0 -1.530060 -1.215000 -1.277601 4 6 0 -1.124758 -0.561636 -0.130054 5 1 0 -0.676216 1.395002 0.686490 6 1 0 -1.450369 2.591471 -1.299215 7 1 0 -1.379745 -2.290230 -1.357325 8 1 0 -0.594861 -1.098245 0.652390 9 6 0 -2.613523 0.923324 -2.176466 10 1 0 -2.445106 1.273267 -3.203318 11 1 0 -3.594508 1.327922 -1.896061 12 6 0 -2.650359 -0.636806 -2.117967 13 1 0 -2.645639 -1.072143 -3.124560 14 1 0 -3.598569 -0.958319 -1.667386 15 6 0 0.153540 -0.514322 -2.697374 16 6 0 0.156737 0.863754 -2.662038 17 6 0 2.018738 0.147268 -1.621418 18 1 0 -0.292383 -1.132744 -3.462242 19 1 0 -0.256417 1.530033 -3.406383 20 1 0 3.040449 0.154879 -2.027244 21 1 0 2.046103 0.111270 -0.525331 22 8 0 1.310028 -0.984073 -2.122017 23 8 0 1.318024 1.310344 -2.049488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375571 0.000000 3 C 2.395414 2.725222 0.000000 4 C 1.410262 2.397504 1.381310 0.000000 5 H 1.086915 2.137349 3.376213 2.167111 0.000000 6 H 2.125942 1.088620 3.807366 3.378616 2.444151 7 H 3.381437 3.806057 1.088609 2.135239 4.272361 8 H 2.168511 3.373063 2.147811 1.086719 2.494808 9 C 2.520342 1.514662 2.560133 2.934166 3.488861 10 H 3.369043 2.151930 3.276762 3.815120 4.274857 11 H 3.051207 2.136195 3.333300 3.576154 3.897499 12 C 2.902078 2.555875 1.515122 2.506972 3.986285 13 H 3.864143 3.366586 2.162449 3.397170 4.948691 14 H 3.406039 3.224485 2.120506 2.939471 4.429334 15 C 3.200823 3.022560 2.311107 2.868347 3.972978 16 C 2.866486 2.316495 3.013829 3.175674 3.491229 17 C 3.587971 3.851916 3.816799 3.550813 3.761125 18 H 3.983724 3.671677 2.512223 3.481736 4.873275 19 H 3.479199 2.519396 3.699876 3.982892 4.116561 20 H 4.668282 4.862847 4.829916 4.632674 4.766116 21 H 3.317223 3.940686 3.887653 3.265486 3.244611 22 O 3.672746 3.904004 2.971947 3.174043 4.182449 23 O 3.178062 2.997761 3.883909 3.627081 3.386700 6 7 8 9 10 6 H 0.000000 7 H 4.882558 0.000000 8 H 4.260829 2.464918 0.000000 9 C 2.214771 3.538379 4.020468 0.000000 10 H 2.520471 4.152252 4.890190 1.097839 0.000000 11 H 2.559319 4.276264 4.623718 1.097570 1.741561 12 C 3.540072 2.219650 3.480356 1.561661 2.206467 13 H 4.264109 2.491856 4.297874 2.209481 2.355285 14 H 4.165491 2.606397 3.797789 2.184046 2.944407 15 C 3.764748 2.701952 3.481665 3.161457 3.194436 16 C 2.724901 3.743082 3.924254 2.813124 2.688917 17 C 4.255896 4.190564 3.681359 4.729501 4.867873 18 H 4.459753 2.636817 4.125879 3.356833 3.238850 19 H 2.644302 4.478271 4.847270 2.727039 2.213036 20 H 5.160858 5.095632 4.686816 5.707904 5.720600 21 H 4.356101 4.265659 3.134429 5.009769 5.356567 22 O 4.591440 3.086370 3.367339 4.362956 4.512852 23 O 3.141368 4.552052 4.093968 3.952589 3.936222 11 12 13 14 15 11 H 0.000000 12 C 2.191077 0.000000 13 H 2.858300 1.096709 0.000000 14 H 2.297652 1.097950 1.744817 0.000000 15 C 4.252509 2.865758 2.886011 3.916163 0.000000 16 C 3.856685 3.229162 3.437286 4.290874 1.378532 17 C 5.742639 4.760442 5.050031 5.725257 2.252631 18 H 4.405886 2.759181 2.378133 3.766005 1.079961 19 H 3.669438 3.476517 3.543886 4.515084 2.202305 20 H 6.739132 5.746329 5.919568 6.741310 3.038280 21 H 5.930905 5.015263 5.492623 5.857527 2.948038 22 O 5.426864 3.975586 4.081685 4.929673 1.374469 23 O 4.914959 4.420876 4.747910 5.428233 2.259465 16 17 18 19 20 16 C 0.000000 17 C 2.250175 0.000000 18 H 2.197280 3.219991 0.000000 19 H 1.081052 3.205381 2.663606 0.000000 20 H 3.036653 1.099385 3.850320 3.829151 0.000000 21 H 2.949822 1.097020 3.954938 3.951576 1.801769 22 O 2.244140 1.425764 2.094284 3.228634 2.073777 23 O 1.386812 1.423724 3.249302 2.090045 2.074209 21 22 23 21 H 0.000000 22 O 2.071471 0.000000 23 O 2.071457 2.295577 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 -0.845537 0.714211 1.471022 2 6 0 -1.107326 1.363609 0.286985 3 6 0 -1.080229 -1.361454 0.298613 4 6 0 -0.812179 -0.695635 1.478804 5 1 0 -0.456568 1.269350 2.320674 6 1 0 -0.983528 2.444281 0.243242 7 1 0 -0.925714 -2.437930 0.249672 8 1 0 -0.381551 -1.224326 2.324973 9 6 0 -2.040260 0.768874 -0.747485 10 1 0 -1.749143 1.106248 -1.750818 11 1 0 -3.046094 1.179253 -0.590809 12 6 0 -2.089962 -0.790358 -0.676007 13 1 0 -1.966882 -1.237550 -1.669808 14 1 0 -3.086421 -1.104112 -0.338188 15 6 0 0.763502 -0.681872 -0.917955 16 6 0 0.767891 0.696512 -0.898214 17 6 0 2.489580 -0.012395 0.365322 18 1 0 0.409597 -1.308134 -1.723475 19 1 0 0.449135 1.355016 -1.694104 20 1 0 3.552438 -0.012179 0.084289 21 1 0 2.385819 -0.035530 1.457179 22 8 0 1.841214 -1.147752 -0.203351 23 8 0 1.849540 1.147334 -0.156566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9235581 0.9987740 0.9346163 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9923175584 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= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.020714 0.003709 -0.003029 Ang= 2.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507485217 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0092 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 0.001819494 -0.001632833 0.005689471 2 6 -0.003351996 0.005095685 -0.004799733 3 6 -0.000940116 -0.002772178 0.000024337 4 6 -0.000523316 -0.000824933 0.000416107 5 1 0.000755109 -0.000137617 -0.000319345 6 1 0.000163334 -0.000044682 -0.000268036 7 1 -0.000046586 0.000218240 0.000252277 8 1 0.000450823 0.000003593 -0.000302927 9 6 0.000703873 -0.002584201 -0.001200255 10 1 -0.000560119 -0.000027304 -0.000192315 11 1 -0.000115282 -0.000942136 0.000874294 12 6 -0.000143699 0.002535132 0.000521564 13 1 0.000541410 0.000472408 -0.000326913 14 1 -0.000166830 0.000302551 0.000010969 15 6 -0.006830549 0.003365066 -0.003748603 16 6 -0.002019929 0.005636747 -0.003609905 17 6 -0.000075421 -0.000321206 0.000735061 18 1 0.001074386 -0.000974448 0.000145017 19 1 -0.000459955 -0.000230978 0.000941573 20 1 0.000035373 -0.000174813 -0.000219690 21 1 0.000512197 -0.000044982 0.000173520 22 8 0.008244760 -0.005565304 0.004314558 23 8 0.000933039 -0.001351810 0.000888973 ------------------------------------------------------------------- Cartesian Forces: Max 0.008244760 RMS 0.002327670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009475994 RMS 0.001092957 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04812 0.00012 0.00261 0.00318 0.00630 Eigenvalues --- 0.01308 0.01560 0.01703 0.01770 0.02145 Eigenvalues --- 0.02218 0.02568 0.02810 0.02953 0.03150 Eigenvalues --- 0.03376 0.03786 0.03905 0.04104 0.04162 Eigenvalues --- 0.04254 0.05153 0.05444 0.05640 0.06381 Eigenvalues --- 0.06689 0.07094 0.07744 0.07826 0.08527 Eigenvalues --- 0.09480 0.09733 0.09898 0.10538 0.10677 Eigenvalues --- 0.10769 0.11818 0.14034 0.16866 0.18122 Eigenvalues --- 0.20887 0.21322 0.22578 0.23817 0.25170 Eigenvalues --- 0.26407 0.31041 0.31254 0.31308 0.31405 Eigenvalues --- 0.31438 0.31631 0.32064 0.32174 0.32444 Eigenvalues --- 0.32689 0.34692 0.35020 0.35375 0.37359 Eigenvalues --- 0.37735 0.38280 0.53272 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.65208 0.56215 -0.13798 0.12918 -0.11974 D69 D2 D76 D73 D31 1 0.11943 -0.11115 -0.10633 0.10432 0.10311 RFO step: Lambda0=2.692554625D-06 Lambda=-1.38624858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03649157 RMS(Int)= 0.00070765 Iteration 2 RMS(Cart)= 0.00095138 RMS(Int)= 0.00021081 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00021081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59945 0.00604 0.00000 0.01824 0.01807 2.61752 R2 2.66501 0.00096 0.00000 0.00135 0.00127 2.66628 R3 2.05397 0.00003 0.00000 -0.00058 -0.00058 2.05339 R4 2.05719 -0.00002 0.00000 -0.00077 -0.00077 2.05643 R5 2.86230 0.00075 0.00000 -0.00024 -0.00022 2.86208 R6 4.37754 0.00051 0.00000 -0.02943 -0.02959 4.34795 R7 2.61030 0.00060 0.00000 0.00399 0.00409 2.61439 R8 2.05717 -0.00024 0.00000 -0.00187 -0.00187 2.05530 R9 2.86317 0.00086 0.00000 -0.00057 -0.00057 2.86259 R10 4.36736 0.00092 0.00000 0.00181 0.00201 4.36937 R11 2.05360 0.00000 0.00000 0.00008 0.00008 2.05368 R12 2.07461 0.00009 0.00000 0.00051 0.00051 2.07512 R13 2.07411 -0.00002 0.00000 0.00025 0.00025 2.07436 R14 2.95111 -0.00129 0.00000 -0.01047 -0.01046 2.94065 R15 2.07248 0.00011 0.00000 0.00030 0.00030 2.07278 R16 2.07482 0.00006 0.00000 0.00025 0.00025 2.07508 R17 2.60505 0.00250 0.00000 0.00958 0.00951 2.61456 R18 2.04083 0.00001 0.00000 -0.00080 -0.00080 2.04004 R19 2.59737 0.00948 0.00000 0.05480 0.05482 2.65219 R20 2.04289 -0.00062 0.00000 -0.00246 -0.00246 2.04044 R21 2.62069 0.00173 0.00000 0.00416 0.00407 2.62477 R22 2.07754 0.00011 0.00000 0.00310 0.00310 2.08064 R23 2.07307 0.00019 0.00000 0.00128 0.00128 2.07435 R24 2.69430 0.00035 0.00000 -0.00756 -0.00745 2.68686 R25 2.69045 0.00224 0.00000 0.00756 0.00762 2.69807 A1 2.07282 -0.00064 0.00000 -0.00207 -0.00235 2.07047 A2 2.09422 0.00036 0.00000 -0.00129 -0.00125 2.09297 A3 2.09188 0.00025 0.00000 -0.00125 -0.00126 2.09062 A4 2.07327 0.00007 0.00000 0.00121 0.00109 2.07435 A5 2.11733 -0.00086 0.00000 -0.00567 -0.00535 2.11197 A6 1.72175 -0.00051 0.00000 -0.02978 -0.03001 1.69174 A7 2.01793 0.00092 0.00000 0.00479 0.00465 2.02258 A8 1.74493 0.00007 0.00000 -0.00011 0.00008 1.74502 A9 1.60690 0.00013 0.00000 0.03040 0.03016 1.63706 A10 2.08004 -0.00033 0.00000 0.00238 0.00222 2.08226 A11 2.09121 -0.00025 0.00000 -0.00164 -0.00157 2.08964 A12 1.72461 0.00012 0.00000 -0.01551 -0.01554 1.70907 A13 2.02462 0.00064 0.00000 0.00549 0.00550 2.03012 A14 1.72528 0.00011 0.00000 0.00226 0.00249 1.72777 A15 1.65310 -0.00036 0.00000 -0.00044 -0.00074 1.65236 A16 2.06301 0.00039 0.00000 0.00520 0.00525 2.06826 A17 2.09443 -0.00006 0.00000 -0.00188 -0.00198 2.09244 A18 2.10327 -0.00036 0.00000 -0.00616 -0.00622 2.09706 A19 1.91791 0.00013 0.00000 0.00466 0.00470 1.92261 A20 1.89669 0.00011 0.00000 -0.00635 -0.00639 1.89030 A21 1.96101 0.00029 0.00000 0.00721 0.00713 1.96813 A22 1.83234 0.00024 0.00000 0.00178 0.00179 1.83412 A23 1.93596 -0.00014 0.00000 0.00298 0.00277 1.93873 A24 1.91518 -0.00064 0.00000 -0.01100 -0.01080 1.90438 A25 1.96555 0.00132 0.00000 0.00414 0.00398 1.96953 A26 1.93308 -0.00018 0.00000 -0.00200 -0.00200 1.93108 A27 1.87465 -0.00038 0.00000 0.00186 0.00197 1.87662 A28 1.94129 -0.00083 0.00000 -0.00373 -0.00375 1.93754 A29 1.90529 -0.00041 0.00000 -0.00323 -0.00312 1.90216 A30 1.83811 0.00043 0.00000 0.00305 0.00302 1.84113 A31 1.86400 0.00006 0.00000 0.00367 0.00283 1.86683 A32 1.53147 0.00009 0.00000 0.03418 0.03383 1.56530 A33 1.82572 -0.00032 0.00000 -0.03990 -0.03977 1.78595 A34 2.20378 0.00002 0.00000 0.02419 0.02382 2.22760 A35 1.90601 0.00063 0.00000 0.00253 0.00244 1.90845 A36 2.03553 -0.00063 0.00000 -0.02903 -0.02858 2.00695 A37 1.86784 0.00009 0.00000 -0.00071 -0.00141 1.86643 A38 1.53336 -0.00046 0.00000 -0.00405 -0.00382 1.52954 A39 1.83812 0.00086 0.00000 0.00030 0.00089 1.83901 A40 2.21128 0.00035 0.00000 0.00714 0.00728 2.21856 A41 1.91260 -0.00167 0.00000 -0.01018 -0.01036 1.90224 A42 2.01051 0.00124 0.00000 0.00667 0.00668 2.01718 A43 1.92396 -0.00014 0.00000 -0.00658 -0.00659 1.91737 A44 1.91542 -0.00064 0.00000 -0.00079 -0.00044 1.91497 A45 1.91851 -0.00016 0.00000 -0.00631 -0.00634 1.91218 A46 1.91471 0.00006 0.00000 0.00784 0.00760 1.92231 A47 1.91718 -0.00004 0.00000 -0.00017 -0.00007 1.91711 A48 1.87341 0.00095 0.00000 0.00638 0.00613 1.87954 A49 1.86923 -0.00208 0.00000 -0.00941 -0.00985 1.85938 A50 1.85653 0.00216 0.00000 0.01666 0.01605 1.87259 D1 -2.97958 0.00002 0.00000 -0.00379 -0.00365 -2.98322 D2 0.58521 -0.00055 0.00000 -0.00587 -0.00581 0.57940 D3 -1.12128 -0.00018 0.00000 -0.02194 -0.02157 -1.14285 D4 -0.07311 -0.00013 0.00000 -0.02592 -0.02592 -0.09903 D5 -2.79151 -0.00070 0.00000 -0.02800 -0.02808 -2.81959 D6 1.78518 -0.00033 0.00000 -0.04407 -0.04384 1.74134 D7 -0.02948 0.00014 0.00000 -0.00502 -0.00501 -0.03449 D8 2.88711 -0.00003 0.00000 -0.01978 -0.01992 2.86719 D9 -2.93627 0.00028 0.00000 0.01708 0.01723 -2.91904 D10 -0.01968 0.00010 0.00000 0.00232 0.00232 -0.01736 D11 -2.64014 0.00027 0.00000 -0.00515 -0.00506 -2.64520 D12 1.64705 -0.00015 0.00000 -0.00626 -0.00616 1.64089 D13 -0.47568 0.00039 0.00000 0.00732 0.00726 -0.46842 D14 0.91204 -0.00011 0.00000 -0.00646 -0.00644 0.90560 D15 -1.08395 -0.00053 0.00000 -0.00757 -0.00754 -1.09149 D16 3.07651 0.00002 0.00000 0.00601 0.00588 3.08239 D17 -0.86992 -0.00038 0.00000 -0.02214 -0.02252 -0.89244 D18 -2.86590 -0.00081 0.00000 -0.02325 -0.02363 -2.88953 D19 1.29455 -0.00026 0.00000 -0.00968 -0.01020 1.28435 D20 1.00957 -0.00019 0.00000 0.06261 0.06234 1.07191 D21 -3.04179 0.00003 0.00000 0.06860 0.06844 -2.97335 D22 -1.02494 0.00126 0.00000 0.07441 0.07437 -0.95057 D23 3.12883 -0.00025 0.00000 0.05495 0.05484 -3.09952 D24 -0.92254 -0.00003 0.00000 0.06094 0.06094 -0.86160 D25 1.09431 0.00121 0.00000 0.06676 0.06688 1.16119 D26 -1.12164 0.00073 0.00000 0.06636 0.06634 -1.05530 D27 1.11018 0.00095 0.00000 0.07235 0.07245 1.18263 D28 3.12703 0.00218 0.00000 0.07816 0.07838 -3.07778 D29 2.99562 0.00013 0.00000 -0.00510 -0.00522 2.99040 D30 0.08021 0.00026 0.00000 0.00916 0.00915 0.08937 D31 -0.59989 0.00044 0.00000 0.01157 0.01151 -0.58838 D32 2.76789 0.00058 0.00000 0.02582 0.02589 2.79377 D33 1.15672 0.00003 0.00000 0.00111 0.00079 1.15750 D34 -1.75869 0.00016 0.00000 0.01537 0.01516 -1.74353 D35 0.64588 0.00007 0.00000 -0.00710 -0.00702 0.63885 D36 2.83218 -0.00017 0.00000 -0.01045 -0.01052 2.82166 D37 -1.45239 0.00004 0.00000 -0.00683 -0.00688 -1.45926 D38 -2.93575 0.00015 0.00000 0.00835 0.00847 -2.92728 D39 -0.74944 -0.00010 0.00000 0.00499 0.00497 -0.74447 D40 1.24917 0.00011 0.00000 0.00862 0.00862 1.25779 D41 -1.15131 0.00020 0.00000 0.01172 0.01195 -1.13936 D42 1.03500 -0.00004 0.00000 0.00836 0.00845 1.04345 D43 3.03361 0.00017 0.00000 0.01199 0.01210 3.04571 D44 -0.96446 -0.00060 0.00000 0.04688 0.04684 -0.91762 D45 3.09625 -0.00067 0.00000 0.00863 0.00832 3.10457 D46 1.05504 -0.00001 0.00000 0.03296 0.03288 1.08792 D47 -3.08613 -0.00032 0.00000 0.04807 0.04811 -3.03801 D48 0.97458 -0.00039 0.00000 0.00982 0.00959 0.98417 D49 -1.06663 0.00027 0.00000 0.03415 0.03415 -1.03248 D50 1.15047 -0.00092 0.00000 0.04214 0.04220 1.19267 D51 -1.07201 -0.00098 0.00000 0.00388 0.00368 -1.06833 D52 -3.11322 -0.00033 0.00000 0.02821 0.02824 -3.08498 D53 -0.11468 0.00010 0.00000 -0.00116 -0.00127 -0.11596 D54 -2.29652 -0.00002 0.00000 0.00124 0.00127 -2.29525 D55 1.96584 0.00018 0.00000 0.00162 0.00161 1.96745 D56 2.03972 0.00038 0.00000 0.01241 0.01227 2.05199 D57 -0.14211 0.00026 0.00000 0.01481 0.01481 -0.12730 D58 -2.16294 0.00046 0.00000 0.01518 0.01515 -2.14779 D59 -2.22683 0.00021 0.00000 0.00976 0.00962 -2.21721 D60 1.87452 0.00009 0.00000 0.01216 0.01216 1.88668 D61 -0.14630 0.00029 0.00000 0.01253 0.01250 -0.13381 D62 -0.02799 -0.00021 0.00000 -0.05825 -0.05857 -0.08656 D63 -1.77908 0.00017 0.00000 -0.05549 -0.05558 -1.83466 D64 1.95663 0.00002 0.00000 -0.06326 -0.06329 1.89334 D65 1.71422 -0.00004 0.00000 0.00005 -0.00006 1.71415 D66 -0.03687 0.00034 0.00000 0.00281 0.00293 -0.03395 D67 -2.58436 0.00019 0.00000 -0.00496 -0.00478 -2.58914 D68 -1.99303 -0.00016 0.00000 -0.01503 -0.01513 -2.00816 D69 2.53906 0.00022 0.00000 -0.01226 -0.01214 2.52692 D70 -0.00842 0.00007 0.00000 -0.02004 -0.01985 -0.02827 D71 -1.91584 -0.00026 0.00000 0.00033 0.00090 -1.91494 D72 0.07419 -0.00007 0.00000 -0.01420 -0.01420 0.05998 D73 2.71124 0.00000 0.00000 -0.00948 -0.00959 2.70165 D74 1.94296 -0.00029 0.00000 0.04019 0.03961 1.98257 D75 -0.06078 -0.00006 0.00000 0.04560 0.04558 -0.01520 D76 -2.68338 -0.00001 0.00000 0.03778 0.03777 -2.64561 D77 -2.19495 0.00009 0.00000 0.04669 0.04649 -2.14846 D78 1.97189 0.00064 0.00000 0.05034 0.05010 2.02199 D79 -0.11053 0.00010 0.00000 0.04241 0.04222 -0.06831 D80 2.18704 -0.00004 0.00000 -0.05261 -0.05301 2.13403 D81 -1.97623 -0.00035 0.00000 -0.06497 -0.06527 -2.04150 D82 0.10460 0.00026 0.00000 -0.05189 -0.05251 0.05210 Item Value Threshold Converged? Maximum Force 0.009476 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.159752 0.001800 NO RMS Displacement 0.036321 0.001200 NO Predicted change in Energy=-7.651477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154608 0.870186 -0.140392 2 6 0 -1.586210 1.522895 -1.283320 3 6 0 -1.523158 -1.211500 -1.279893 4 6 0 -1.101833 -0.539752 -0.146210 5 1 0 -0.643872 1.426205 0.641087 6 1 0 -1.488303 2.605288 -1.338543 7 1 0 -1.357531 -2.283755 -1.355726 8 1 0 -0.537711 -1.063728 0.620773 9 6 0 -2.637056 0.907251 -2.183629 10 1 0 -2.498567 1.251397 -3.217178 11 1 0 -3.618953 1.294807 -1.882581 12 6 0 -2.658096 -0.646955 -2.109280 13 1 0 -2.660310 -1.088750 -3.113236 14 1 0 -3.599322 -0.969678 -1.644807 15 6 0 0.138009 -0.486720 -2.715632 16 6 0 0.163205 0.894504 -2.639243 17 6 0 2.013864 0.102880 -1.592823 18 1 0 -0.283291 -1.095874 -3.501028 19 1 0 -0.211255 1.594446 -3.371176 20 1 0 3.028594 0.126065 -2.019485 21 1 0 2.070871 0.031321 -0.498943 22 8 0 1.297283 -1.006574 -2.119326 23 8 0 1.311650 1.289009 -1.964951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385133 0.000000 3 C 2.401605 2.735124 0.000000 4 C 1.410937 2.404610 1.383473 0.000000 5 H 1.086608 2.144922 3.379467 2.166691 0.000000 6 H 2.134830 1.088214 3.817398 3.385601 2.454024 7 H 3.386083 3.814200 1.087619 2.137723 4.273216 8 H 2.167938 3.378689 2.146037 1.086761 2.492278 9 C 2.524648 1.514547 2.558635 2.932883 3.495872 10 H 3.379077 2.155439 3.281823 3.819676 4.284467 11 H 3.047708 2.131474 3.322223 3.566018 3.903495 12 C 2.904946 2.557225 1.514820 2.507407 3.989938 13 H 3.865536 3.364963 2.160863 3.396099 4.948329 14 H 3.409544 3.224316 2.121814 2.944160 4.438496 15 C 3.184951 3.010482 2.312170 2.853410 3.941850 16 C 2.825152 2.300838 3.021077 3.142073 3.419743 17 C 3.568968 3.882366 3.786297 3.494743 3.715522 18 H 3.989794 3.670664 2.546386 3.497725 4.862922 19 H 3.442737 2.500953 3.737364 3.968417 4.039024 20 H 4.645846 4.877447 4.801513 4.583982 4.717628 21 H 3.352010 4.026696 3.882208 3.242930 3.258097 22 O 3.667449 3.925768 2.949836 3.141157 4.160094 23 O 3.096266 2.986121 3.841613 3.532291 3.261031 6 7 8 9 10 6 H 0.000000 7 H 4.890823 0.000000 8 H 4.266641 2.463153 0.000000 9 C 2.217462 3.536259 4.019537 0.000000 10 H 2.526445 4.155030 4.892304 1.098107 0.000000 11 H 2.559884 4.265878 4.617740 1.097703 1.743072 12 C 3.541121 2.222258 3.481799 1.556125 2.203776 13 H 4.262518 2.492812 4.295216 2.201983 2.348032 14 H 4.163001 2.614574 3.809877 2.176958 2.935504 15 C 3.755234 2.704685 3.452700 3.150741 3.197520 16 C 2.710366 3.749852 3.866997 2.837113 2.747073 17 C 4.311830 4.137456 3.573726 4.756797 4.931496 18 H 4.452752 2.677195 4.129771 3.359800 3.240015 19 H 2.604660 4.518455 4.807091 2.786937 2.318015 20 H 5.197364 5.048356 4.594029 5.721607 5.766312 21 H 4.471908 4.224641 3.042630 5.076416 5.455012 22 O 4.627599 3.043405 3.298275 4.375601 4.551065 23 O 3.156695 4.501147 3.954931 3.973140 4.010891 11 12 13 14 15 11 H 0.000000 12 C 2.178320 0.000000 13 H 2.848659 1.096867 0.000000 14 H 2.277019 1.098085 1.747056 0.000000 15 C 4.240587 2.865579 2.889830 3.917596 0.000000 16 C 3.877822 3.258327 3.482844 4.315169 1.383565 17 C 5.764831 4.759852 5.057622 5.714975 2.264323 18 H 4.411504 2.788941 2.408454 3.802307 1.079541 19 H 3.730698 3.550112 3.641970 4.586292 2.209746 20 H 6.750895 5.739693 5.919096 6.728321 3.035722 21 H 5.990405 5.041466 5.520250 5.870783 2.986308 22 O 5.433395 3.971707 4.081317 4.919682 1.403476 23 O 4.931295 4.419013 4.769566 5.414961 2.257027 16 17 18 19 20 16 C 0.000000 17 C 2.268613 0.000000 18 H 2.214415 3.217946 0.000000 19 H 1.079752 3.215348 2.694415 0.000000 20 H 3.030685 1.101025 3.828405 3.805238 0.000000 21 H 2.994188 1.097700 3.978085 3.987629 1.799516 22 O 2.273884 1.421824 2.101259 3.257012 2.071298 23 O 1.388968 1.427755 3.254387 2.095233 2.074442 21 22 23 21 H 0.000000 22 O 2.073959 0.000000 23 O 2.075422 2.300813 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 -0.810714 0.775842 1.434877 2 6 0 -1.131365 1.372278 0.226556 3 6 0 -1.047174 -1.358331 0.359191 4 6 0 -0.746384 -0.632225 1.497739 5 1 0 -0.384912 1.371968 2.237401 6 1 0 -1.037071 2.452329 0.132705 7 1 0 -0.866267 -2.430745 0.348473 8 1 0 -0.257410 -1.114942 2.339723 9 6 0 -2.082240 0.704663 -0.745031 10 1 0 -1.844110 1.004740 -1.774151 11 1 0 -3.092324 1.092863 -0.560686 12 6 0 -2.098201 -0.844913 -0.603319 13 1 0 -1.996753 -1.330404 -1.581646 14 1 0 -3.078454 -1.158564 -0.220544 15 6 0 0.743071 -0.676800 -0.935671 16 6 0 0.749511 0.706653 -0.919351 17 6 0 2.492832 -0.015185 0.340167 18 1 0 0.407071 -1.325067 -1.730820 19 1 0 0.444349 1.369046 -1.715577 20 1 0 3.544838 0.001814 0.015745 21 1 0 2.441027 -0.037882 1.436409 22 8 0 1.841201 -1.155516 -0.204448 23 8 0 1.821800 1.144635 -0.152801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9311682 1.0038778 0.9354112 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9071378506 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= 225 RedAO= T EigKep= 1.06D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.015677 -0.007593 -0.004658 Ang= 2.07 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=329173426. 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) = -500.507758875 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0094 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 -0.000537017 0.000237029 -0.000466904 2 6 0.000468778 -0.000832302 0.001748282 3 6 0.000241267 0.001017402 -0.000444759 4 6 -0.000302764 -0.000218447 -0.000199715 5 1 -0.000098845 0.000025367 0.000007916 6 1 0.000137243 0.000050033 -0.000162012 7 1 0.000023407 -0.000127628 0.000158736 8 1 -0.000113937 0.000128358 0.000216246 9 6 -0.000042046 0.000259943 -0.000303143 10 1 0.000194450 0.000132233 -0.000031010 11 1 0.000049036 -0.000015448 0.000128573 12 6 -0.000164840 -0.000350547 0.000235704 13 1 0.000266483 0.000123545 0.000069705 14 1 -0.000107355 -0.000114929 -0.000189890 15 6 0.005271363 -0.002729585 0.003631328 16 6 0.002539654 -0.002776071 -0.000374259 17 6 0.000206148 0.000723027 -0.001091123 18 1 -0.000298555 0.000399628 -0.000379340 19 1 -0.000582086 -0.000005855 -0.000298551 20 1 -0.000276325 -0.000005911 -0.000135448 21 1 -0.000476812 0.000298075 -0.000304192 22 8 -0.006262594 0.003839890 -0.002845003 23 8 -0.000134654 -0.000057806 0.001028858 ------------------------------------------------------------------- Cartesian Forces: Max 0.006262594 RMS 0.001402443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007209888 RMS 0.000675016 Search for a saddle point. Step number 29 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 22 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04860 -0.00229 0.00144 0.00317 0.00581 Eigenvalues --- 0.01313 0.01585 0.01769 0.01801 0.02215 Eigenvalues --- 0.02227 0.02574 0.02810 0.02950 0.03146 Eigenvalues --- 0.03401 0.03794 0.03906 0.04102 0.04177 Eigenvalues --- 0.04286 0.05150 0.05436 0.05716 0.06390 Eigenvalues --- 0.06690 0.07111 0.07751 0.07823 0.08551 Eigenvalues --- 0.09468 0.09736 0.09902 0.10456 0.10657 Eigenvalues --- 0.10784 0.11814 0.14025 0.16853 0.18124 Eigenvalues --- 0.21046 0.21326 0.22729 0.23940 0.25166 Eigenvalues --- 0.26638 0.31041 0.31281 0.31375 0.31407 Eigenvalues --- 0.31451 0.31650 0.32065 0.32224 0.32451 Eigenvalues --- 0.32766 0.34862 0.34990 0.35535 0.37367 Eigenvalues --- 0.37734 0.38338 0.53240 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D69 1 -0.65448 -0.55359 0.14190 -0.13004 -0.12105 D67 D2 D13 D76 D31 1 0.11954 0.11403 -0.10922 0.10449 -0.10144 RFO step: Lambda0=5.632606759D-06 Lambda=-2.30513704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07427489 RMS(Int)= 0.00375606 Iteration 2 RMS(Cart)= 0.00516303 RMS(Int)= 0.00102322 Iteration 3 RMS(Cart)= 0.00002037 RMS(Int)= 0.00102311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61752 -0.00089 0.00000 -0.01280 -0.01269 2.60483 R2 2.66628 -0.00008 0.00000 -0.00394 -0.00361 2.66268 R3 2.05339 -0.00003 0.00000 -0.00056 -0.00056 2.05283 R4 2.05643 0.00007 0.00000 0.00081 0.00081 2.05724 R5 2.86208 -0.00018 0.00000 0.00361 0.00373 2.86581 R6 4.34795 0.00051 0.00000 0.02688 0.02675 4.37470 R7 2.61439 -0.00005 0.00000 0.00781 0.00801 2.62240 R8 2.05530 0.00012 0.00000 0.00136 0.00136 2.05666 R9 2.86259 -0.00041 0.00000 0.00113 0.00100 2.86359 R10 4.36937 -0.00003 0.00000 -0.11260 -0.11265 4.25672 R11 2.05368 0.00003 0.00000 0.00031 0.00031 2.05399 R12 2.07512 0.00010 0.00000 0.00194 0.00194 2.07706 R13 2.07436 -0.00001 0.00000 0.00033 0.00033 2.07469 R14 2.94065 -0.00030 0.00000 -0.00440 -0.00441 2.93624 R15 2.07278 -0.00011 0.00000 -0.00132 -0.00132 2.07146 R16 2.07508 0.00005 0.00000 0.00007 0.00007 2.07515 R17 2.61456 -0.00103 0.00000 -0.00489 -0.00540 2.60916 R18 2.04004 0.00017 0.00000 0.00503 0.00503 2.04507 R19 2.65219 -0.00721 0.00000 -0.05549 -0.05494 2.59725 R20 2.04044 0.00040 0.00000 0.00222 0.00222 2.04266 R21 2.62477 -0.00075 0.00000 -0.01415 -0.01482 2.60995 R22 2.08064 -0.00020 0.00000 0.00420 0.00420 2.08483 R23 2.07435 -0.00035 0.00000 -0.00200 -0.00200 2.07235 R24 2.68686 -0.00023 0.00000 -0.00304 -0.00252 2.68434 R25 2.69807 -0.00220 0.00000 -0.00680 -0.00704 2.69103 A1 2.07047 -0.00019 0.00000 -0.00735 -0.00781 2.06266 A2 2.09297 0.00008 0.00000 0.00017 0.00039 2.09336 A3 2.09062 0.00010 0.00000 0.00513 0.00520 2.09582 A4 2.07435 0.00008 0.00000 0.01253 0.01262 2.08697 A5 2.11197 0.00021 0.00000 0.01518 0.01464 2.12662 A6 1.69174 0.00060 0.00000 -0.02580 -0.02590 1.66585 A7 2.02258 -0.00030 0.00000 -0.01687 -0.01674 2.00584 A8 1.74502 -0.00006 0.00000 0.01032 0.01094 1.75596 A9 1.63706 -0.00055 0.00000 -0.01038 -0.01080 1.62626 A10 2.08226 -0.00007 0.00000 -0.01196 -0.01189 2.07036 A11 2.08964 0.00013 0.00000 -0.01412 -0.01490 2.07473 A12 1.70907 0.00040 0.00000 0.02908 0.02900 1.73807 A13 2.03012 -0.00010 0.00000 0.01341 0.01367 2.04379 A14 1.72777 -0.00003 0.00000 -0.01403 -0.01349 1.71428 A15 1.65236 -0.00029 0.00000 0.01442 0.01416 1.66652 A16 2.06826 -0.00004 0.00000 0.00154 0.00124 2.06950 A17 2.09244 -0.00020 0.00000 -0.00692 -0.00689 2.08555 A18 2.09706 0.00023 0.00000 0.00313 0.00326 2.10031 A19 1.92261 -0.00018 0.00000 -0.00685 -0.00655 1.91605 A20 1.89030 -0.00004 0.00000 0.00063 0.00111 1.89141 A21 1.96813 0.00008 0.00000 0.00190 0.00059 1.96873 A22 1.83412 0.00008 0.00000 0.00116 0.00097 1.83509 A23 1.93873 0.00009 0.00000 0.01102 0.01141 1.95014 A24 1.90438 -0.00002 0.00000 -0.00823 -0.00782 1.89656 A25 1.96953 -0.00028 0.00000 -0.01434 -0.01601 1.95352 A26 1.93108 -0.00004 0.00000 0.00250 0.00303 1.93411 A27 1.87662 0.00020 0.00000 0.00960 0.00997 1.88659 A28 1.93754 0.00013 0.00000 -0.00477 -0.00438 1.93316 A29 1.90216 0.00005 0.00000 0.00385 0.00445 1.90661 A30 1.84113 -0.00004 0.00000 0.00508 0.00480 1.84593 A31 1.86683 0.00011 0.00000 0.01430 0.01210 1.87894 A32 1.56530 -0.00011 0.00000 0.03655 0.03762 1.60292 A33 1.78595 0.00022 0.00000 -0.04606 -0.04398 1.74197 A34 2.22760 -0.00013 0.00000 -0.01862 -0.01839 2.20922 A35 1.90845 -0.00021 0.00000 -0.00172 -0.00312 1.90533 A36 2.00695 0.00025 0.00000 0.01419 0.01513 2.02207 A37 1.86643 -0.00014 0.00000 -0.01857 -0.02045 1.84597 A38 1.52954 0.00006 0.00000 -0.02015 -0.01979 1.50975 A39 1.83901 -0.00045 0.00000 0.00313 0.00479 1.84380 A40 2.21856 -0.00016 0.00000 -0.00213 -0.00173 2.21683 A41 1.90224 0.00074 0.00000 0.00454 0.00258 1.90482 A42 2.01718 -0.00035 0.00000 0.01936 0.02022 2.03741 A43 1.91737 0.00034 0.00000 0.00081 0.00075 1.91812 A44 1.91497 0.00021 0.00000 -0.00001 0.00055 1.91552 A45 1.91218 0.00012 0.00000 0.00985 0.01129 1.92347 A46 1.92231 -0.00004 0.00000 0.00390 0.00544 1.92775 A47 1.91711 -0.00039 0.00000 -0.00774 -0.00704 1.91006 A48 1.87954 -0.00025 0.00000 -0.00689 -0.01115 1.86839 A49 1.85938 0.00128 0.00000 0.01808 0.01335 1.87273 A50 1.87259 -0.00155 0.00000 -0.00313 -0.01028 1.86231 D1 -2.98322 -0.00003 0.00000 0.00356 0.00428 -2.97895 D2 0.57940 0.00005 0.00000 -0.02165 -0.02164 0.55776 D3 -1.14285 0.00028 0.00000 0.00356 0.00472 -1.13813 D4 -0.09903 -0.00005 0.00000 -0.00460 -0.00435 -0.10338 D5 -2.81959 0.00003 0.00000 -0.02981 -0.03026 -2.84986 D6 1.74134 0.00026 0.00000 -0.00460 -0.00391 1.73743 D7 -0.03449 0.00003 0.00000 0.00199 0.00197 -0.03252 D8 2.86719 0.00002 0.00000 -0.00795 -0.00836 2.85883 D9 -2.91904 0.00005 0.00000 0.01089 0.01134 -2.90770 D10 -0.01736 0.00005 0.00000 0.00095 0.00101 -0.01635 D11 -2.64520 -0.00016 0.00000 0.06058 0.06103 -2.58417 D12 1.64089 -0.00013 0.00000 0.06249 0.06273 1.70362 D13 -0.46842 -0.00013 0.00000 0.07120 0.07141 -0.39700 D14 0.90560 -0.00016 0.00000 0.02962 0.02991 0.93552 D15 -1.09149 -0.00013 0.00000 0.03153 0.03161 -1.05987 D16 3.08239 -0.00013 0.00000 0.04024 0.04030 3.12269 D17 -0.89244 0.00024 0.00000 0.02637 0.02598 -0.86646 D18 -2.88953 0.00027 0.00000 0.02828 0.02768 -2.86185 D19 1.28435 0.00028 0.00000 0.03699 0.03636 1.32071 D20 1.07191 -0.00011 0.00000 0.09502 0.09390 1.16582 D21 -2.97335 -0.00029 0.00000 0.08212 0.08216 -2.89119 D22 -0.95057 -0.00068 0.00000 0.09679 0.09797 -0.85259 D23 -3.09952 0.00013 0.00000 0.10349 0.10246 -2.99706 D24 -0.86160 -0.00005 0.00000 0.09059 0.09072 -0.77088 D25 1.16119 -0.00044 0.00000 0.10526 0.10653 1.26772 D26 -1.05530 -0.00032 0.00000 0.08543 0.08445 -0.97084 D27 1.18263 -0.00050 0.00000 0.07253 0.07271 1.25534 D28 -3.07778 -0.00089 0.00000 0.08720 0.08852 -2.98925 D29 2.99040 -0.00004 0.00000 -0.00603 -0.00671 2.98369 D30 0.08937 0.00002 0.00000 0.00536 0.00515 0.09452 D31 -0.58838 -0.00017 0.00000 -0.03500 -0.03504 -0.62342 D32 2.79377 -0.00011 0.00000 -0.02361 -0.02319 2.77059 D33 1.15750 -0.00024 0.00000 -0.00388 -0.00489 1.15261 D34 -1.74353 -0.00017 0.00000 0.00751 0.00696 -1.73657 D35 0.63885 0.00009 0.00000 0.08393 0.08373 0.72259 D36 2.82166 0.00001 0.00000 0.06873 0.06837 2.89003 D37 -1.45926 0.00006 0.00000 0.08145 0.08138 -1.37788 D38 -2.92728 -0.00004 0.00000 0.04988 0.04975 -2.87753 D39 -0.74447 -0.00011 0.00000 0.03468 0.03438 -0.71009 D40 1.25779 -0.00007 0.00000 0.04740 0.04739 1.30518 D41 -1.13936 -0.00024 0.00000 0.04415 0.04471 -1.09465 D42 1.04345 -0.00031 0.00000 0.02894 0.02935 1.07280 D43 3.04571 -0.00027 0.00000 0.04167 0.04236 3.08807 D44 -0.91762 0.00009 0.00000 0.09449 0.09521 -0.82241 D45 3.10457 0.00025 0.00000 0.09670 0.09619 -3.08242 D46 1.08792 -0.00001 0.00000 0.07788 0.07711 1.16503 D47 -3.03801 0.00006 0.00000 0.10277 0.10349 -2.93452 D48 0.98417 0.00022 0.00000 0.10498 0.10447 1.08865 D49 -1.03248 -0.00003 0.00000 0.08615 0.08539 -0.94709 D50 1.19267 0.00023 0.00000 0.08825 0.08879 1.28146 D51 -1.06833 0.00039 0.00000 0.09046 0.08977 -0.97856 D52 -3.08498 0.00014 0.00000 0.07164 0.07069 -3.01429 D53 -0.11596 -0.00005 0.00000 -0.09931 -0.09902 -0.21498 D54 -2.29525 0.00012 0.00000 -0.08798 -0.08771 -2.38296 D55 1.96745 0.00007 0.00000 -0.09371 -0.09367 1.87378 D56 2.05199 -0.00016 0.00000 -0.09844 -0.09841 1.95359 D57 -0.12730 0.00001 0.00000 -0.08711 -0.08709 -0.21439 D58 -2.14779 -0.00005 0.00000 -0.09284 -0.09305 -2.24084 D59 -2.21721 -0.00004 0.00000 -0.09566 -0.09544 -2.31265 D60 1.88668 0.00014 0.00000 -0.08433 -0.08413 1.80256 D61 -0.13381 0.00008 0.00000 -0.09006 -0.09009 -0.22389 D62 -0.08656 0.00021 0.00000 -0.09782 -0.09776 -0.18432 D63 -1.83466 0.00032 0.00000 -0.05476 -0.05433 -1.88899 D64 1.89334 -0.00002 0.00000 -0.10142 -0.10130 1.79204 D65 1.71415 0.00010 0.00000 -0.04512 -0.04579 1.66836 D66 -0.03395 0.00021 0.00000 -0.00206 -0.00236 -0.03631 D67 -2.58914 -0.00014 0.00000 -0.04872 -0.04933 -2.63846 D68 -2.00816 0.00000 0.00000 -0.05088 -0.05153 -2.05969 D69 2.52692 0.00011 0.00000 -0.00782 -0.00809 2.51883 D70 -0.02827 -0.00023 0.00000 -0.05448 -0.05506 -0.08333 D71 -1.91494 -0.00016 0.00000 -0.05828 -0.05740 -1.97234 D72 0.05998 -0.00001 0.00000 -0.06471 -0.06530 -0.00532 D73 2.70165 -0.00021 0.00000 -0.08096 -0.08189 2.61976 D74 1.98257 0.00031 0.00000 0.13329 0.13164 2.11421 D75 -0.01520 0.00035 0.00000 0.15104 0.15163 0.13643 D76 -2.64561 0.00004 0.00000 0.11775 0.11758 -2.52803 D77 -2.14846 0.00007 0.00000 0.14801 0.14930 -1.99916 D78 2.02199 -0.00046 0.00000 0.14452 0.14451 2.16650 D79 -0.06831 0.00018 0.00000 0.15581 0.15662 0.08832 D80 2.13403 -0.00027 0.00000 -0.18918 -0.18909 1.94494 D81 -2.04150 -0.00002 0.00000 -0.18683 -0.18549 -2.22699 D82 0.05210 -0.00044 0.00000 -0.19070 -0.18952 -0.13742 Item Value Threshold Converged? Maximum Force 0.007210 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.298529 0.001800 NO RMS Displacement 0.073813 0.001200 NO Predicted change in Energy=-9.853416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206146 0.906300 -0.131132 2 6 0 -1.639153 1.533352 -1.279759 3 6 0 -1.478099 -1.185913 -1.284483 4 6 0 -1.102947 -0.498925 -0.138596 5 1 0 -0.724431 1.483480 0.653014 6 1 0 -1.583352 2.618065 -1.353430 7 1 0 -1.261039 -2.250449 -1.348722 8 1 0 -0.526043 -0.997241 0.636176 9 6 0 -2.628377 0.878621 -2.224532 10 1 0 -2.425728 1.199376 -3.256104 11 1 0 -3.631123 1.263056 -1.996402 12 6 0 -2.648531 -0.669788 -2.096875 13 1 0 -2.673902 -1.140955 -3.086293 14 1 0 -3.574916 -0.979495 -1.595118 15 6 0 0.109723 -0.447348 -2.701298 16 6 0 0.187740 0.924356 -2.564581 17 6 0 2.025921 0.031631 -1.621175 18 1 0 -0.328084 -0.989041 -3.529585 19 1 0 -0.146113 1.669006 -3.273416 20 1 0 2.979315 0.071578 -2.174885 21 1 0 2.220995 -0.116432 -0.552230 22 8 0 1.219552 -1.021716 -2.129139 23 8 0 1.298140 1.241454 -1.806976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378417 0.000000 3 C 2.404482 2.724035 0.000000 4 C 1.409029 2.391635 1.387714 0.000000 5 H 1.086311 2.138882 3.383426 2.167914 0.000000 6 H 2.136922 1.088643 3.806059 3.379680 2.459847 7 H 3.383874 3.803272 1.088338 2.134768 4.270495 8 H 2.162122 3.363588 2.151962 1.086927 2.488699 9 C 2.530974 1.516520 2.543449 2.928429 3.503018 10 H 3.367302 2.153179 3.236494 3.788513 4.272743 11 H 3.080100 2.134146 3.337632 3.598290 3.939143 12 C 2.903218 2.557410 1.515347 2.500576 3.987558 13 H 3.883109 3.389128 2.162980 3.401326 4.966942 14 H 3.363116 3.187637 2.129728 2.909129 4.386982 15 C 3.188986 3.000420 2.252559 2.835608 3.959207 16 C 2.804446 2.314991 2.977735 3.094674 3.390810 17 C 3.664906 3.975488 3.724773 3.502763 3.852823 18 H 3.989084 3.625339 2.530173 3.512753 4.874893 19 H 3.402843 2.494442 3.725668 3.929701 3.973126 20 H 4.731995 4.926285 4.716210 4.597479 4.869108 21 H 3.601194 4.260496 3.919602 3.371348 3.562003 22 O 3.686908 3.927088 2.831559 3.103156 4.218466 23 O 3.031870 2.998476 3.724596 3.402592 3.193889 6 7 8 9 10 6 H 0.000000 7 H 4.879174 0.000000 8 H 4.259915 2.459791 0.000000 9 C 2.208294 3.525300 4.015261 0.000000 10 H 2.518421 4.110462 4.856313 1.099132 0.000000 11 H 2.538272 4.287366 4.656279 1.097876 1.744672 12 C 3.535151 2.232344 3.475882 1.553793 2.210707 13 H 4.280461 2.499262 4.300085 2.196222 2.359571 14 H 4.119124 2.651426 3.778176 2.178232 2.971024 15 C 3.752334 2.638110 3.441703 3.079398 3.073764 16 C 2.733551 3.695492 3.800904 2.836942 2.717362 17 C 4.448391 4.010764 3.559036 4.769059 4.884035 18 H 4.395743 2.686582 4.170470 3.237695 3.043693 19 H 2.579286 4.506622 4.747435 2.808292 2.327552 20 H 5.289358 4.904586 4.618655 5.665686 5.626318 21 H 4.753151 4.160888 3.119992 5.225240 5.534828 22 O 4.658970 2.876138 3.270270 4.292662 4.414903 23 O 3.225486 4.353480 3.782644 3.965292 3.996115 11 12 13 14 15 11 H 0.000000 12 C 2.170591 0.000000 13 H 2.807740 1.096170 0.000000 14 H 2.278865 1.098120 1.749713 0.000000 15 C 4.173283 2.832450 2.894457 3.883733 0.000000 16 C 3.875727 3.287016 3.567448 4.326903 1.380707 17 C 5.801668 4.750661 5.060619 5.691435 2.251200 18 H 4.281665 2.745734 2.392164 3.779440 1.082204 19 H 3.733745 3.621643 3.784258 4.646281 2.207199 20 H 6.719327 5.677003 5.853184 6.663244 2.963267 21 H 6.183518 5.138522 5.606348 5.951897 3.030753 22 O 5.363474 3.884194 4.011153 4.824301 1.374404 23 O 4.932949 4.394668 4.805169 5.359494 2.250378 16 17 18 19 20 16 C 0.000000 17 C 2.250752 0.000000 18 H 2.204176 3.197677 0.000000 19 H 1.080930 3.182551 2.676555 0.000000 20 H 2.944823 1.103245 3.728138 3.677886 0.000000 21 H 3.044162 1.096640 4.015456 4.024406 1.800946 22 O 2.245316 1.420492 2.087462 3.227135 2.072233 23 O 1.381125 1.424029 3.253781 2.102169 2.080941 21 22 23 21 H 0.000000 22 O 2.075829 0.000000 23 O 2.066374 2.287336 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 -0.852262 0.943962 1.339107 2 6 0 -1.197582 1.376201 0.076587 3 6 0 -0.960841 -1.305015 0.495396 4 6 0 -0.709588 -0.441522 1.552279 5 1 0 -0.459324 1.649902 2.065275 6 1 0 -1.165711 2.439509 -0.154722 7 1 0 -0.709226 -2.357543 0.610951 8 1 0 -0.190991 -0.795844 2.439365 9 6 0 -2.079164 0.549062 -0.839103 10 1 0 -1.793619 0.722016 -1.886309 11 1 0 -3.108709 0.921459 -0.757309 12 6 0 -2.067444 -0.963026 -0.481718 13 1 0 -1.990570 -1.575777 -1.387376 14 1 0 -3.026177 -1.233027 -0.019335 15 6 0 0.726690 -0.719186 -0.876853 16 6 0 0.753740 0.659702 -0.942311 17 6 0 2.523867 -0.007663 0.277179 18 1 0 0.380442 -1.394773 -1.648124 19 1 0 0.464303 1.277167 -1.780985 20 1 0 3.521698 -0.010798 -0.193431 21 1 0 2.626092 0.011888 1.368869 22 8 0 1.796188 -1.156694 -0.132711 23 8 0 1.782224 1.130536 -0.149820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532512 1.0169631 0.9452724 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0852533971 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998719 0.049918 -0.001815 -0.008019 Ang= 5.80 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=329173426. 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) = -500.507007340 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0092 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 0.000139154 -0.002035050 0.002548637 2 6 -0.001509885 0.002928380 -0.005207551 3 6 -0.000790101 0.000854863 0.000950258 4 6 0.001641358 -0.001483434 0.000353823 5 1 -0.000605764 -0.000269681 0.000535096 6 1 0.000837736 0.000006923 0.000972929 7 1 -0.001008470 0.000159758 -0.000413764 8 1 -0.000188496 -0.000378893 -0.000070504 9 6 -0.001335129 0.000979587 0.001436638 10 1 -0.000111712 -0.000641420 0.000207579 11 1 0.000163935 0.000592124 -0.000272062 12 6 0.001016874 0.000106087 -0.000524014 13 1 0.000044735 -0.000255263 -0.000159325 14 1 0.000187515 0.000112896 0.000027396 15 6 -0.007827489 0.000235212 -0.002550466 16 6 -0.006462419 0.005515615 -0.004948485 17 6 0.000445020 0.000264449 -0.000156233 18 1 0.000432218 0.000700551 0.000253336 19 1 0.000211111 0.000068686 0.000420313 20 1 -0.000287724 0.000209732 -0.000320861 21 1 -0.000737315 -0.000379067 -0.000659693 22 8 0.013007514 -0.008240383 0.006051329 23 8 0.002737334 0.000948328 0.001525624 ------------------------------------------------------------------- Cartesian Forces: Max 0.013007514 RMS 0.002741041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014034091 RMS 0.001405644 Search for a saddle point. Step number 30 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 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04856 -0.00063 0.00145 0.00355 0.00587 Eigenvalues --- 0.01329 0.01602 0.01770 0.01798 0.02212 Eigenvalues --- 0.02223 0.02581 0.02803 0.02953 0.03151 Eigenvalues --- 0.03399 0.03788 0.03905 0.04106 0.04173 Eigenvalues --- 0.04290 0.05149 0.05435 0.05714 0.06387 Eigenvalues --- 0.06691 0.07110 0.07747 0.07824 0.08536 Eigenvalues --- 0.09427 0.09739 0.09868 0.10406 0.10630 Eigenvalues --- 0.10780 0.11792 0.13999 0.16773 0.18022 Eigenvalues --- 0.20662 0.21183 0.22762 0.23879 0.25148 Eigenvalues --- 0.26440 0.31041 0.31284 0.31389 0.31408 Eigenvalues --- 0.31453 0.31648 0.32064 0.32268 0.32458 Eigenvalues --- 0.32820 0.34507 0.34977 0.35608 0.37364 Eigenvalues --- 0.37731 0.38334 0.53171 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D69 1 0.65166 0.55702 -0.14182 0.13022 0.12184 D67 D2 D13 D76 D73 1 -0.11746 -0.11412 0.10788 -0.10757 0.10437 RFO step: Lambda0=1.168292502D-05 Lambda=-1.84524080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06890591 RMS(Int)= 0.00368976 Iteration 2 RMS(Cart)= 0.00458209 RMS(Int)= 0.00095341 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00095339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60483 0.00421 0.00000 0.00874 0.00878 2.61362 R2 2.66268 0.00058 0.00000 -0.00090 -0.00105 2.66163 R3 2.05283 -0.00003 0.00000 0.00079 0.00079 2.05362 R4 2.05724 -0.00002 0.00000 -0.00096 -0.00096 2.05628 R5 2.86581 -0.00044 0.00000 -0.00471 -0.00459 2.86122 R6 4.37470 0.00020 0.00000 0.07856 0.07844 4.45314 R7 2.62240 -0.00051 0.00000 -0.00089 -0.00106 2.62134 R8 2.05666 -0.00033 0.00000 -0.00239 -0.00239 2.05427 R9 2.86359 0.00031 0.00000 -0.00185 -0.00158 2.86202 R10 4.25672 0.00095 0.00000 -0.07548 -0.07552 4.18120 R11 2.05399 0.00002 0.00000 -0.00099 -0.00099 2.05300 R12 2.07706 -0.00040 0.00000 0.00017 0.00017 2.07723 R13 2.07469 0.00000 0.00000 -0.00007 -0.00007 2.07461 R14 2.93624 0.00095 0.00000 0.00317 0.00350 2.93974 R15 2.07146 0.00025 0.00000 -0.00027 -0.00027 2.07119 R16 2.07515 -0.00018 0.00000 -0.00057 -0.00057 2.07457 R17 2.60916 0.00413 0.00000 0.00887 0.00841 2.61757 R18 2.04507 -0.00072 0.00000 -0.00258 -0.00258 2.04249 R19 2.59725 0.01403 0.00000 0.08848 0.08879 2.68604 R20 2.04266 -0.00029 0.00000 -0.00265 -0.00265 2.04001 R21 2.60995 0.00342 0.00000 0.00448 0.00413 2.61407 R22 2.08483 -0.00008 0.00000 0.00458 0.00458 2.08941 R23 2.07235 -0.00072 0.00000 -0.00329 -0.00329 2.06906 R24 2.68434 0.00037 0.00000 -0.00331 -0.00289 2.68145 R25 2.69103 0.00209 0.00000 0.00481 0.00461 2.69564 A1 2.06266 0.00022 0.00000 0.01821 0.01824 2.08090 A2 2.09336 0.00031 0.00000 -0.00500 -0.00508 2.08829 A3 2.09582 -0.00051 0.00000 -0.01208 -0.01198 2.08384 A4 2.08697 0.00005 0.00000 -0.01490 -0.01536 2.07161 A5 2.12662 -0.00081 0.00000 0.00495 0.00344 2.13006 A6 1.66585 0.00023 0.00000 -0.01784 -0.01740 1.64844 A7 2.00584 0.00068 0.00000 0.02856 0.02913 2.03497 A8 1.75596 -0.00012 0.00000 0.01213 0.01280 1.76876 A9 1.62626 0.00003 0.00000 -0.04236 -0.04311 1.58315 A10 2.07036 -0.00025 0.00000 0.00198 0.00188 2.07224 A11 2.07473 0.00007 0.00000 -0.01734 -0.01830 2.05643 A12 1.73807 0.00083 0.00000 0.01336 0.01389 1.75196 A13 2.04379 0.00002 0.00000 0.00364 0.00437 2.04816 A14 1.71428 -0.00013 0.00000 -0.02352 -0.02339 1.69090 A15 1.66652 -0.00038 0.00000 0.03580 0.03539 1.70191 A16 2.06950 -0.00019 0.00000 -0.01450 -0.01476 2.05474 A17 2.08555 0.00053 0.00000 0.00835 0.00849 2.09404 A18 2.10031 -0.00025 0.00000 0.00792 0.00808 2.10839 A19 1.91605 0.00024 0.00000 -0.00227 -0.00188 1.91417 A20 1.89141 0.00002 0.00000 0.02331 0.02379 1.91520 A21 1.96873 -0.00030 0.00000 -0.01618 -0.01811 1.95062 A22 1.83509 -0.00013 0.00000 -0.00531 -0.00555 1.82955 A23 1.95014 -0.00030 0.00000 -0.01119 -0.01129 1.93885 A24 1.89656 0.00049 0.00000 0.01394 0.01505 1.91161 A25 1.95352 0.00092 0.00000 0.00700 0.00475 1.95827 A26 1.93411 -0.00020 0.00000 0.00579 0.00639 1.94050 A27 1.88659 -0.00049 0.00000 -0.01886 -0.01814 1.86845 A28 1.93316 -0.00010 0.00000 0.00307 0.00360 1.93676 A29 1.90661 -0.00037 0.00000 -0.00313 -0.00243 1.90419 A30 1.84593 0.00017 0.00000 0.00523 0.00492 1.85084 A31 1.87894 -0.00061 0.00000 -0.00156 -0.00186 1.87708 A32 1.60292 0.00012 0.00000 0.03589 0.03607 1.63899 A33 1.74197 0.00126 0.00000 0.01847 0.01923 1.76120 A34 2.20922 -0.00078 0.00000 -0.03541 -0.03542 2.17380 A35 1.90533 0.00024 0.00000 -0.00442 -0.00586 1.89947 A36 2.02207 0.00020 0.00000 0.01092 0.01061 2.03269 A37 1.84597 0.00019 0.00000 0.00095 0.00072 1.84669 A38 1.50975 -0.00051 0.00000 -0.02607 -0.02579 1.48395 A39 1.84380 0.00111 0.00000 -0.02168 -0.02015 1.82366 A40 2.21683 0.00122 0.00000 0.03618 0.03619 2.25302 A41 1.90482 -0.00172 0.00000 -0.00538 -0.00716 1.89765 A42 2.03741 0.00027 0.00000 -0.00547 -0.00558 2.03183 A43 1.91812 0.00056 0.00000 0.00075 0.00067 1.91879 A44 1.91552 -0.00042 0.00000 0.00521 0.00699 1.92251 A45 1.92347 -0.00091 0.00000 -0.01005 -0.00955 1.91392 A46 1.92775 -0.00147 0.00000 -0.00498 -0.00472 1.92303 A47 1.91006 -0.00041 0.00000 -0.00325 -0.00173 1.90833 A48 1.86839 0.00267 0.00000 0.01243 0.00837 1.87676 A49 1.87273 -0.00328 0.00000 -0.02879 -0.03282 1.83991 A50 1.86231 0.00206 0.00000 -0.00067 -0.00723 1.85508 D1 -2.97895 0.00029 0.00000 0.04162 0.04056 -2.93838 D2 0.55776 0.00034 0.00000 -0.01981 -0.02043 0.53733 D3 -1.13813 0.00030 0.00000 0.04112 0.04131 -1.09682 D4 -0.10338 0.00032 0.00000 0.04449 0.04374 -0.05964 D5 -2.84986 0.00038 0.00000 -0.01694 -0.01726 -2.86711 D6 1.73743 0.00033 0.00000 0.04399 0.04448 1.78192 D7 -0.03252 -0.00020 0.00000 -0.02613 -0.02629 -0.05881 D8 2.85883 0.00014 0.00000 -0.01717 -0.01710 2.84174 D9 -2.90770 -0.00036 0.00000 -0.03013 -0.03053 -2.93823 D10 -0.01635 -0.00003 0.00000 -0.02117 -0.02133 -0.03768 D11 -2.58417 0.00018 0.00000 0.13046 0.13065 -2.45352 D12 1.70362 0.00019 0.00000 0.12526 0.12517 1.82879 D13 -0.39700 -0.00025 0.00000 0.10209 0.10163 -0.29537 D14 0.93552 0.00035 0.00000 0.08058 0.08008 1.01560 D15 -1.05987 0.00036 0.00000 0.07538 0.07460 -0.98527 D16 3.12269 -0.00009 0.00000 0.05221 0.05106 -3.10943 D17 -0.86646 0.00035 0.00000 0.08308 0.08315 -0.78331 D18 -2.86185 0.00037 0.00000 0.07788 0.07767 -2.78418 D19 1.32071 -0.00008 0.00000 0.05470 0.05413 1.37484 D20 1.16582 -0.00150 0.00000 -0.01247 -0.01254 1.15328 D21 -2.89119 -0.00036 0.00000 0.01754 0.01767 -2.87352 D22 -0.85259 -0.00014 0.00000 0.00289 0.00405 -0.84854 D23 -2.99706 -0.00141 0.00000 -0.03021 -0.03059 -3.02765 D24 -0.77088 -0.00027 0.00000 -0.00020 -0.00039 -0.77127 D25 1.26772 -0.00005 0.00000 -0.01485 -0.01400 1.25371 D26 -0.97084 -0.00072 0.00000 -0.00895 -0.00902 -0.97986 D27 1.25534 0.00043 0.00000 0.02106 0.02119 1.27652 D28 -2.98925 0.00065 0.00000 0.00642 0.00757 -2.98168 D29 2.98369 0.00059 0.00000 0.02369 0.02390 3.00759 D30 0.09452 0.00014 0.00000 0.01463 0.01461 0.10912 D31 -0.62342 0.00025 0.00000 -0.00243 -0.00179 -0.62521 D32 2.77059 -0.00021 0.00000 -0.01149 -0.01108 2.75950 D33 1.15261 0.00032 0.00000 0.04274 0.04253 1.19513 D34 -1.73657 -0.00013 0.00000 0.03368 0.03323 -1.70334 D35 0.72259 0.00015 0.00000 0.08887 0.08889 0.81148 D36 2.89003 0.00055 0.00000 0.10232 0.10199 2.99202 D37 -1.37788 0.00036 0.00000 0.10086 0.10084 -1.27704 D38 -2.87753 -0.00027 0.00000 0.06282 0.06301 -2.81452 D39 -0.71009 0.00013 0.00000 0.07627 0.07611 -0.63398 D40 1.30518 -0.00005 0.00000 0.07481 0.07496 1.38014 D41 -1.09465 -0.00062 0.00000 0.05619 0.05663 -1.03801 D42 1.07280 -0.00022 0.00000 0.06963 0.06974 1.14253 D43 3.08807 -0.00040 0.00000 0.06818 0.06859 -3.12653 D44 -0.82241 -0.00127 0.00000 -0.00921 -0.00906 -0.83146 D45 -3.08242 -0.00028 0.00000 0.01421 0.01424 -3.06818 D46 1.16503 -0.00067 0.00000 -0.00674 -0.00792 1.15711 D47 -2.93452 -0.00120 0.00000 -0.00822 -0.00798 -2.94250 D48 1.08865 -0.00021 0.00000 0.01519 0.01532 1.10397 D49 -0.94709 -0.00060 0.00000 -0.00576 -0.00684 -0.95393 D50 1.28146 -0.00111 0.00000 -0.01530 -0.01529 1.26617 D51 -0.97856 -0.00013 0.00000 0.00811 0.00801 -0.97055 D52 -3.01429 -0.00051 0.00000 -0.01284 -0.01415 -3.02845 D53 -0.21498 0.00047 0.00000 -0.12200 -0.12210 -0.33708 D54 -2.38296 0.00013 0.00000 -0.13696 -0.13672 -2.51968 D55 1.87378 0.00019 0.00000 -0.14322 -0.14333 1.73045 D56 1.95359 0.00032 0.00000 -0.14618 -0.14649 1.80709 D57 -0.21439 -0.00002 0.00000 -0.16114 -0.16112 -0.37551 D58 -2.24084 0.00005 0.00000 -0.16739 -0.16772 -2.40857 D59 -2.31265 0.00029 0.00000 -0.15055 -0.15066 -2.46331 D60 1.80256 -0.00005 0.00000 -0.16550 -0.16528 1.63728 D61 -0.22389 0.00002 0.00000 -0.17176 -0.17189 -0.39578 D62 -0.18432 0.00052 0.00000 -0.00469 -0.00469 -0.18901 D63 -1.88899 0.00057 0.00000 0.01474 0.01509 -1.87390 D64 1.79204 0.00111 0.00000 -0.03166 -0.03069 1.76135 D65 1.66836 -0.00027 0.00000 0.02342 0.02285 1.69121 D66 -0.03631 -0.00022 0.00000 0.04285 0.04263 0.00632 D67 -2.63846 0.00031 0.00000 -0.00355 -0.00314 -2.64161 D68 -2.05969 -0.00075 0.00000 -0.02321 -0.02328 -2.08297 D69 2.51883 -0.00070 0.00000 -0.00377 -0.00350 2.51532 D70 -0.08333 -0.00016 0.00000 -0.05017 -0.04928 -0.13261 D71 -1.97234 0.00026 0.00000 -0.06925 -0.06804 -2.04038 D72 -0.00532 0.00022 0.00000 -0.06416 -0.06346 -0.06878 D73 2.61976 -0.00057 0.00000 -0.12194 -0.12210 2.49766 D74 2.11421 0.00023 0.00000 0.13147 0.13001 2.24422 D75 0.13643 0.00024 0.00000 0.14363 0.14213 0.27857 D76 -2.52803 0.00030 0.00000 0.08803 0.08819 -2.43984 D77 -1.99916 -0.00027 0.00000 0.15252 0.15220 -1.84695 D78 2.16650 0.00025 0.00000 0.15139 0.14986 2.31636 D79 0.08832 -0.00003 0.00000 0.15066 0.14961 0.23793 D80 1.94494 0.00008 0.00000 -0.17389 -0.17559 1.76935 D81 -2.22699 -0.00006 0.00000 -0.18140 -0.18183 -2.40883 D82 -0.13742 -0.00049 0.00000 -0.18194 -0.18359 -0.32100 Item Value Threshold Converged? Maximum Force 0.014034 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.372909 0.001800 NO RMS Displacement 0.068948 0.001200 NO Predicted change in Energy=-1.277671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273020 0.893795 -0.114615 2 6 0 -1.691251 1.543553 -1.261685 3 6 0 -1.479860 -1.178276 -1.293517 4 6 0 -1.125686 -0.506836 -0.132517 5 1 0 -0.831871 1.466211 0.696994 6 1 0 -1.619762 2.628548 -1.303105 7 1 0 -1.255989 -2.239098 -1.372640 8 1 0 -0.545387 -1.001590 0.641269 9 6 0 -2.613868 0.886202 -2.266245 10 1 0 -2.298726 1.149633 -3.285842 11 1 0 -3.625089 1.302274 -2.168456 12 6 0 -2.666108 -0.657090 -2.077693 13 1 0 -2.757541 -1.167335 -3.043389 14 1 0 -3.568045 -0.919260 -1.509382 15 6 0 0.106463 -0.469667 -2.663564 16 6 0 0.190451 0.906388 -2.529087 17 6 0 2.070508 0.028409 -1.663190 18 1 0 -0.306767 -0.977419 -3.523589 19 1 0 -0.127023 1.677881 -3.214201 20 1 0 2.936279 0.132554 -2.342967 21 1 0 2.418330 -0.124810 -0.636375 22 8 0 1.256305 -1.059535 -2.071729 23 8 0 1.271059 1.208439 -1.720017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383066 0.000000 3 C 2.392921 2.730211 0.000000 4 C 1.408473 2.408107 1.387153 0.000000 5 H 1.086729 2.140312 3.372733 2.160400 0.000000 6 H 2.131221 1.088136 3.809406 3.383049 2.443807 7 H 3.376083 3.809228 1.087071 2.134389 4.265275 8 H 2.166401 3.378164 2.155889 1.086403 2.484998 9 C 2.535240 1.514092 2.548381 2.950939 3.506095 10 H 3.342784 2.149747 3.171602 3.750117 4.256156 11 H 3.149182 2.149460 3.394209 3.696613 4.004965 12 C 2.863497 2.541465 1.514513 2.485797 3.946101 13 H 3.876826 3.414727 2.166712 3.401821 4.963288 14 H 3.240322 3.106310 2.115231 2.833897 4.247966 15 C 3.202990 3.041398 2.212595 2.815275 3.990168 16 C 2.823399 2.356501 2.943195 3.077819 3.430181 17 C 3.784991 4.075254 3.768005 3.584007 4.007686 18 H 4.007018 3.659004 2.527788 3.520149 4.905138 19 H 3.396400 2.505429 3.698220 3.907313 3.979832 20 H 4.823198 4.957230 4.724607 4.668455 5.021849 21 H 3.864693 4.479186 4.091150 3.599981 3.856556 22 O 3.747436 4.015013 2.847158 3.120881 4.290186 23 O 3.024675 3.016232 3.666861 3.347643 3.214142 6 7 8 9 10 6 H 0.000000 7 H 4.881715 0.000000 8 H 4.255910 2.468241 0.000000 9 C 2.225232 3.522764 4.036832 0.000000 10 H 2.565040 4.028789 4.808759 1.099222 0.000000 11 H 2.555225 4.334429 4.763077 1.097837 1.741003 12 C 3.534154 2.233447 3.465385 1.555645 2.204278 13 H 4.328032 2.488923 4.300907 2.200366 2.374371 14 H 4.052814 2.665760 3.710598 2.177841 3.007874 15 C 3.798637 2.579466 3.410246 3.065363 2.965518 16 C 2.783117 3.650157 3.772665 2.816683 2.613015 17 C 4.528628 4.036284 3.635154 4.800298 4.793782 18 H 4.433678 2.668228 4.171759 3.221291 2.923829 19 H 2.604674 4.473102 4.713730 2.776648 2.236173 20 H 5.298000 4.913388 4.723765 5.601608 5.415602 21 H 4.932716 4.302664 3.344359 5.385317 5.558282 22 O 4.739673 2.862117 3.257270 4.336124 4.358066 23 O 3.247672 4.288608 3.709364 3.936352 3.898542 11 12 13 14 15 11 H 0.000000 12 C 2.183344 0.000000 13 H 2.759912 1.096029 0.000000 14 H 2.317940 1.097817 1.752608 0.000000 15 C 4.160455 2.839986 2.972125 3.877665 0.000000 16 C 3.852938 3.287575 3.640809 4.301057 1.385159 17 C 5.858144 4.803879 5.161861 5.719704 2.259712 18 H 4.247899 2.785627 2.504586 3.833582 1.080839 19 H 3.670303 3.631899 3.878667 4.635967 2.229278 20 H 6.667102 5.663978 5.882167 6.641342 2.910896 21 H 6.395839 5.311518 5.802604 6.101637 3.094051 22 O 5.423606 3.943009 4.131186 4.859039 1.421390 23 O 4.917537 4.371432 4.860580 5.290407 2.250024 16 17 18 19 20 16 C 0.000000 17 C 2.248385 0.000000 18 H 2.187461 3.181856 0.000000 19 H 1.079525 3.155239 2.679300 0.000000 20 H 2.858851 1.105669 3.625363 3.539902 0.000000 21 H 3.099867 1.094900 4.060678 4.046444 1.801934 22 O 2.282559 1.418963 2.134909 3.272964 2.077730 23 O 1.383309 1.426470 3.243514 2.099428 2.078113 21 22 23 21 H 0.000000 22 O 2.069844 0.000000 23 O 2.065929 2.295131 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 -0.924050 0.929224 1.334398 2 6 0 -1.269196 1.370393 0.069836 3 6 0 -0.930083 -1.307018 0.482779 4 6 0 -0.711049 -0.446493 1.548477 5 1 0 -0.583103 1.643928 2.078664 6 1 0 -1.244625 2.438679 -0.135597 7 1 0 -0.651256 -2.352304 0.589350 8 1 0 -0.178921 -0.782066 2.434198 9 6 0 -2.068287 0.513869 -0.889483 10 1 0 -1.677054 0.636926 -1.909327 11 1 0 -3.102359 0.879186 -0.939324 12 6 0 -2.065459 -0.982943 -0.465718 13 1 0 -2.047726 -1.639050 -1.343492 14 1 0 -3.000864 -1.208451 0.062833 15 6 0 0.736297 -0.722750 -0.850407 16 6 0 0.744334 0.660244 -0.927399 17 6 0 2.579385 0.037864 0.212981 18 1 0 0.424403 -1.379390 -1.650257 19 1 0 0.453103 1.297961 -1.748298 20 1 0 3.495939 0.088325 -0.403367 21 1 0 2.842088 0.064008 1.275577 22 8 0 1.855575 -1.146085 -0.083365 23 8 0 1.734302 1.145823 -0.092103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9637791 1.0043760 0.9328180 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2023545795 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= 225 RedAO= T EigKep= 1.09D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.002683 0.002101 -0.008957 Ang= 1.10 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=329173426. 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) = -500.506616455 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0094 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 0.001138656 -0.000027634 0.001423034 2 6 0.001606628 -0.001136987 -0.000676922 3 6 0.002645473 -0.000749729 -0.000768575 4 6 0.000387043 0.000347127 0.000611490 5 1 -0.000276533 0.000345548 -0.000125780 6 1 -0.000766983 0.000101193 -0.000369611 7 1 -0.001458507 -0.000762909 -0.000139070 8 1 -0.000324601 0.000111035 -0.000020954 9 6 0.000018354 -0.001525574 -0.000458543 10 1 -0.001003778 0.000054297 -0.000209642 11 1 -0.000098465 -0.000706143 0.001186217 12 6 -0.000845906 0.001548923 -0.001153325 13 1 0.000262685 0.000514950 -0.000257070 14 1 -0.000553624 0.000419275 -0.000558241 15 6 0.006615053 -0.002909000 0.003647059 16 6 0.001789635 0.001633241 0.002847598 17 6 0.000664772 0.001079714 -0.000433242 18 1 0.001232396 -0.002861062 0.000185937 19 1 -0.001345064 -0.001122532 -0.001028474 20 1 -0.000926744 -0.000388062 -0.000114607 21 1 -0.001103607 0.000209708 -0.000090756 22 8 -0.011338851 0.006334612 -0.004358172 23 8 0.003681966 -0.000509992 0.000861648 ------------------------------------------------------------------- Cartesian Forces: Max 0.011338851 RMS 0.002190546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012565681 RMS 0.001207159 Search for a saddle point. Step number 31 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 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04844 -0.00117 0.00172 0.00334 0.00591 Eigenvalues --- 0.01335 0.01622 0.01769 0.01806 0.02211 Eigenvalues --- 0.02231 0.02605 0.02791 0.02981 0.03189 Eigenvalues --- 0.03434 0.03774 0.03914 0.04117 0.04176 Eigenvalues --- 0.04297 0.05158 0.05437 0.05704 0.06377 Eigenvalues --- 0.06691 0.07106 0.07743 0.07816 0.08506 Eigenvalues --- 0.09371 0.09739 0.09809 0.10439 0.10636 Eigenvalues --- 0.10769 0.11745 0.13967 0.16614 0.17871 Eigenvalues --- 0.20318 0.20948 0.22667 0.23645 0.25114 Eigenvalues --- 0.26116 0.31040 0.31283 0.31392 0.31407 Eigenvalues --- 0.31448 0.31646 0.32060 0.32274 0.32448 Eigenvalues --- 0.32840 0.34130 0.34958 0.35611 0.37358 Eigenvalues --- 0.37727 0.38310 0.53086 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D69 1 0.64822 0.56101 -0.14172 0.12925 0.12283 D67 D2 D73 D76 D13 1 -0.11608 -0.11387 0.11026 -0.10791 0.10400 RFO step: Lambda0=2.527750356D-05 Lambda=-2.07245040D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05982635 RMS(Int)= 0.01026428 Iteration 2 RMS(Cart)= 0.01492063 RMS(Int)= 0.00203735 Iteration 3 RMS(Cart)= 0.00029300 RMS(Int)= 0.00202315 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00202315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 0.00074 0.00000 0.00018 -0.00067 2.61294 R2 2.66163 -0.00002 0.00000 0.00531 0.00354 2.66517 R3 2.05362 -0.00002 0.00000 0.00001 0.00001 2.05363 R4 2.05628 0.00007 0.00000 0.00044 0.00044 2.05672 R5 2.86122 0.00087 0.00000 0.00273 0.00341 2.86463 R6 4.45314 -0.00026 0.00000 0.08065 0.08085 4.53399 R7 2.62134 0.00120 0.00000 0.00828 0.00744 2.62878 R8 2.05427 0.00045 0.00000 0.00300 0.00300 2.05727 R9 2.86202 0.00162 0.00000 0.00919 0.00976 2.87178 R10 4.18120 -0.00120 0.00000 -0.06791 -0.06805 4.11315 R11 2.05300 -0.00024 0.00000 -0.00136 -0.00136 2.05164 R12 2.07723 -0.00008 0.00000 -0.00021 -0.00021 2.07702 R13 2.07461 -0.00007 0.00000 0.00030 0.00030 2.07491 R14 2.93974 -0.00216 0.00000 -0.01808 -0.01639 2.92335 R15 2.07119 -0.00004 0.00000 0.00039 0.00039 2.07158 R16 2.07457 0.00007 0.00000 0.00056 0.00056 2.07513 R17 2.61757 0.00092 0.00000 -0.00178 -0.00270 2.61487 R18 2.04249 0.00073 0.00000 0.00559 0.00559 2.04808 R19 2.68604 -0.01257 0.00000 -0.06897 -0.07003 2.61601 R20 2.04001 0.00025 0.00000 0.00010 0.00010 2.04010 R21 2.61407 0.00136 0.00000 0.01300 0.01336 2.62743 R22 2.08941 -0.00069 0.00000 0.00224 0.00224 2.09165 R23 2.06906 -0.00046 0.00000 -0.00378 -0.00378 2.06528 R24 2.68145 0.00010 0.00000 0.00127 0.00138 2.68283 R25 2.69564 -0.00255 0.00000 -0.01744 -0.01587 2.67977 A1 2.08090 -0.00050 0.00000 -0.00049 -0.00029 2.08062 A2 2.08829 -0.00014 0.00000 -0.00439 -0.00450 2.08379 A3 2.08384 0.00074 0.00000 0.00713 0.00684 2.09068 A4 2.07161 0.00013 0.00000 0.01168 0.01067 2.08228 A5 2.13006 0.00013 0.00000 0.01031 0.01008 2.14014 A6 1.64844 -0.00008 0.00000 -0.01681 -0.01606 1.63239 A7 2.03497 -0.00041 0.00000 -0.01376 -0.01283 2.02214 A8 1.76876 -0.00006 0.00000 0.00263 0.00319 1.77194 A9 1.58315 0.00060 0.00000 -0.01054 -0.01189 1.57125 A10 2.07224 0.00017 0.00000 0.01438 0.01338 2.08562 A11 2.05643 0.00007 0.00000 -0.00370 -0.00347 2.05296 A12 1.75196 -0.00042 0.00000 -0.02856 -0.02761 1.72435 A13 2.04816 -0.00034 0.00000 -0.01477 -0.01394 2.03421 A14 1.69090 0.00056 0.00000 0.00397 0.00474 1.69564 A15 1.70191 0.00005 0.00000 0.03329 0.03170 1.73361 A16 2.05474 0.00002 0.00000 -0.00171 -0.00151 2.05323 A17 2.09404 -0.00003 0.00000 -0.00507 -0.00548 2.08856 A18 2.10839 0.00005 0.00000 0.00113 0.00090 2.10930 A19 1.91417 0.00007 0.00000 -0.00144 -0.00132 1.91286 A20 1.91520 -0.00012 0.00000 0.00078 0.00123 1.91643 A21 1.95062 0.00063 0.00000 0.00303 0.00209 1.95271 A22 1.82955 0.00022 0.00000 -0.00052 -0.00066 1.82888 A23 1.93885 -0.00023 0.00000 0.00393 0.00433 1.94318 A24 1.91161 -0.00060 0.00000 -0.00606 -0.00589 1.90572 A25 1.95827 -0.00021 0.00000 -0.00430 -0.00521 1.95305 A26 1.94050 0.00053 0.00000 0.00603 0.00647 1.94697 A27 1.86845 0.00029 0.00000 0.00113 0.00114 1.86959 A28 1.93676 -0.00022 0.00000 0.00468 0.00503 1.94179 A29 1.90419 -0.00038 0.00000 -0.01186 -0.01170 1.89249 A30 1.85084 0.00001 0.00000 0.00420 0.00408 1.85492 A31 1.87708 0.00082 0.00000 0.05475 0.05463 1.93171 A32 1.63899 -0.00083 0.00000 -0.02705 -0.02984 1.60916 A33 1.76120 -0.00053 0.00000 -0.07919 -0.07594 1.68526 A34 2.17380 0.00120 0.00000 0.04278 0.04326 2.21706 A35 1.89947 -0.00007 0.00000 -0.00217 -0.00520 1.89428 A36 2.03269 -0.00086 0.00000 -0.01423 -0.01416 2.01853 A37 1.84669 -0.00099 0.00000 -0.04684 -0.04700 1.79969 A38 1.48395 0.00071 0.00000 0.03274 0.03185 1.51580 A39 1.82366 0.00055 0.00000 -0.00339 -0.00224 1.82141 A40 2.25302 -0.00128 0.00000 -0.01816 -0.01742 2.23560 A41 1.89765 0.00047 0.00000 -0.00581 -0.00947 1.88818 A42 2.03183 0.00069 0.00000 0.03328 0.03565 2.06748 A43 1.91879 0.00081 0.00000 0.01115 0.01094 1.92973 A44 1.92251 -0.00069 0.00000 -0.00113 -0.00106 1.92145 A45 1.91392 0.00060 0.00000 0.00912 0.01095 1.92487 A46 1.92303 0.00012 0.00000 0.00029 0.00402 1.92706 A47 1.90833 -0.00080 0.00000 0.00777 0.00958 1.91791 A48 1.87676 -0.00005 0.00000 -0.02786 -0.03573 1.84102 A49 1.83991 0.00262 0.00000 -0.00133 -0.01725 1.82266 A50 1.85508 -0.00294 0.00000 -0.03253 -0.04187 1.81321 D1 -2.93838 -0.00065 0.00000 -0.01664 -0.01572 -2.95410 D2 0.53733 -0.00005 0.00000 -0.04269 -0.04247 0.49486 D3 -1.09682 -0.00073 0.00000 -0.02077 -0.01914 -1.11596 D4 -0.05964 -0.00014 0.00000 -0.00597 -0.00576 -0.06540 D5 -2.86711 0.00046 0.00000 -0.03201 -0.03251 -2.89963 D6 1.78192 -0.00022 0.00000 -0.01010 -0.00918 1.77274 D7 -0.05881 0.00019 0.00000 0.01809 0.01800 -0.04081 D8 2.84174 0.00037 0.00000 -0.00742 -0.00800 2.83373 D9 -2.93823 -0.00018 0.00000 0.00920 0.00973 -2.92850 D10 -0.03768 0.00000 0.00000 -0.01632 -0.01627 -0.05395 D11 -2.45352 -0.00046 0.00000 0.04771 0.04793 -2.40559 D12 1.82879 -0.00070 0.00000 0.04871 0.04877 1.87757 D13 -0.29537 -0.00027 0.00000 0.05383 0.05400 -0.24137 D14 1.01560 0.00003 0.00000 0.01771 0.01796 1.03356 D15 -0.98527 -0.00021 0.00000 0.01870 0.01880 -0.96647 D16 -3.10943 0.00022 0.00000 0.02382 0.02403 -3.08541 D17 -0.78331 -0.00017 0.00000 0.02197 0.02195 -0.76136 D18 -2.78418 -0.00040 0.00000 0.02296 0.02280 -2.76138 D19 1.37484 0.00003 0.00000 0.02808 0.02802 1.40286 D20 1.15328 0.00069 0.00000 -0.03300 -0.03243 1.12085 D21 -2.87352 -0.00056 0.00000 -0.04794 -0.04729 -2.92081 D22 -0.84854 0.00035 0.00000 -0.00563 -0.00249 -0.85104 D23 -3.02765 0.00080 0.00000 -0.02498 -0.02514 -3.05279 D24 -0.77127 -0.00046 0.00000 -0.03991 -0.03999 -0.81126 D25 1.25371 0.00045 0.00000 0.00240 0.00480 1.25852 D26 -0.97986 0.00051 0.00000 -0.04124 -0.04069 -1.02055 D27 1.27652 -0.00075 0.00000 -0.05618 -0.05555 1.22098 D28 -2.98168 0.00016 0.00000 -0.01387 -0.01075 -2.99243 D29 3.00759 0.00040 0.00000 0.00577 0.00511 3.01270 D30 0.10912 0.00024 0.00000 0.03241 0.03237 0.14149 D31 -0.62521 0.00010 0.00000 -0.00724 -0.00752 -0.63274 D32 2.75950 -0.00007 0.00000 0.01940 0.01973 2.77924 D33 1.19513 -0.00006 0.00000 0.01382 0.01231 1.20744 D34 -1.70334 -0.00023 0.00000 0.04046 0.03957 -1.66377 D35 0.81148 -0.00030 0.00000 0.02323 0.02311 0.83459 D36 2.99202 -0.00035 0.00000 0.03078 0.03077 3.02279 D37 -1.27704 0.00011 0.00000 0.03960 0.03973 -1.23731 D38 -2.81452 -0.00046 0.00000 0.01860 0.01850 -2.79603 D39 -0.63398 -0.00050 0.00000 0.02615 0.02615 -0.60783 D40 1.38014 -0.00005 0.00000 0.03497 0.03511 1.41526 D41 -1.03801 0.00013 0.00000 0.03810 0.03783 -1.00018 D42 1.14253 0.00009 0.00000 0.04564 0.04548 1.18802 D43 -3.12653 0.00054 0.00000 0.05447 0.05445 -3.07208 D44 -0.83146 0.00006 0.00000 -0.04951 -0.04916 -0.88062 D45 -3.06818 -0.00115 0.00000 -0.10265 -0.10224 3.11276 D46 1.15711 0.00005 0.00000 -0.06685 -0.07130 1.08580 D47 -2.94250 -0.00017 0.00000 -0.05854 -0.05761 -3.00011 D48 1.10397 -0.00139 0.00000 -0.11168 -0.11069 0.99328 D49 -0.95393 -0.00019 0.00000 -0.07588 -0.07976 -1.03368 D50 1.26617 0.00005 0.00000 -0.05119 -0.05132 1.21485 D51 -0.97055 -0.00117 0.00000 -0.10433 -0.10440 -1.07495 D52 -3.02845 0.00003 0.00000 -0.06853 -0.07346 -3.10191 D53 -0.33708 0.00035 0.00000 -0.04319 -0.04284 -0.37991 D54 -2.51968 -0.00002 0.00000 -0.05148 -0.05128 -2.57096 D55 1.73045 0.00033 0.00000 -0.05217 -0.05208 1.67837 D56 1.80709 0.00072 0.00000 -0.04003 -0.03988 1.76722 D57 -0.37551 0.00035 0.00000 -0.04832 -0.04833 -0.42384 D58 -2.40857 0.00070 0.00000 -0.04901 -0.04912 -2.45769 D59 -2.46331 0.00050 0.00000 -0.04201 -0.04171 -2.50502 D60 1.63728 0.00013 0.00000 -0.05030 -0.05016 1.58711 D61 -0.39578 0.00048 0.00000 -0.05099 -0.05096 -0.44674 D62 -0.18901 -0.00016 0.00000 0.04710 0.04667 -0.14234 D63 -1.87390 0.00022 0.00000 0.04982 0.04963 -1.82427 D64 1.76135 0.00020 0.00000 0.01828 0.01887 1.78023 D65 1.69121 0.00006 0.00000 0.07976 0.07998 1.77119 D66 0.00632 0.00044 0.00000 0.08248 0.08293 0.08925 D67 -2.64161 0.00043 0.00000 0.05094 0.05218 -2.58943 D68 -2.08297 0.00009 0.00000 0.11345 0.11168 -1.97129 D69 2.51532 0.00047 0.00000 0.11617 0.11464 2.62996 D70 -0.13261 0.00046 0.00000 0.08463 0.08388 -0.04872 D71 -2.04038 -0.00119 0.00000 -0.24014 -0.23923 -2.27960 D72 -0.06878 -0.00054 0.00000 -0.21570 -0.21380 -0.28258 D73 2.49766 0.00030 0.00000 -0.16222 -0.16307 2.33459 D74 2.24422 -0.00120 0.00000 0.02337 0.02251 2.26673 D75 0.27857 -0.00053 0.00000 0.08067 0.08040 0.35897 D76 -2.43984 0.00008 0.00000 0.06837 0.06846 -2.37137 D77 -1.84695 0.00048 0.00000 0.27188 0.27387 -1.57309 D78 2.31636 -0.00016 0.00000 0.25848 0.25818 2.57454 D79 0.23793 0.00077 0.00000 0.26555 0.26546 0.50339 D80 1.76935 0.00001 0.00000 -0.22659 -0.22594 1.54342 D81 -2.40883 0.00087 0.00000 -0.20239 -0.19920 -2.60803 D82 -0.32100 0.00053 0.00000 -0.21392 -0.20978 -0.53079 Item Value Threshold Converged? Maximum Force 0.012566 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.392415 0.001800 NO RMS Displacement 0.067679 0.001200 NO Predicted change in Energy=-1.658238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288699 0.872420 -0.103127 2 6 0 -1.716589 1.537111 -1.237579 3 6 0 -1.488593 -1.183223 -1.319278 4 6 0 -1.142540 -0.529824 -0.140951 5 1 0 -0.848966 1.439220 0.713182 6 1 0 -1.662874 2.623657 -1.270526 7 1 0 -1.275530 -2.245522 -1.425611 8 1 0 -0.548813 -1.028882 0.618745 9 6 0 -2.606122 0.887210 -2.278877 10 1 0 -2.253365 1.155839 -3.284585 11 1 0 -3.619268 1.305778 -2.216170 12 6 0 -2.677995 -0.647575 -2.098914 13 1 0 -2.789153 -1.156081 -3.063691 14 1 0 -3.579124 -0.887320 -1.518964 15 6 0 0.122373 -0.455260 -2.589074 16 6 0 0.222929 0.922498 -2.509225 17 6 0 2.079073 0.051683 -1.680337 18 1 0 -0.225771 -1.036314 -3.435117 19 1 0 -0.093603 1.656533 -3.234818 20 1 0 2.805084 0.076296 -2.515459 21 1 0 2.597518 -0.052265 -0.723863 22 8 0 1.160380 -1.014983 -1.864071 23 8 0 1.293049 1.231972 -1.677231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382710 0.000000 3 C 2.396800 2.731094 0.000000 4 C 1.410348 2.409221 1.391092 0.000000 5 H 1.086733 2.137246 3.378939 2.166302 0.000000 6 H 2.137676 1.088372 3.811179 3.389857 2.449578 7 H 3.386842 3.812899 1.088660 2.147477 4.281789 8 H 2.164135 3.375494 2.159384 1.085683 2.488080 9 C 2.543563 1.515897 2.540944 2.953098 3.513508 10 H 3.336552 2.150286 3.149368 3.736018 4.246738 11 H 3.175579 2.152055 3.396957 3.716202 4.034041 12 C 2.867699 2.537529 1.519681 2.491006 3.950690 13 H 3.889874 3.426129 2.176046 3.412616 4.976413 14 H 3.216726 3.070192 2.120791 2.821997 4.224811 15 C 3.151793 3.029499 2.176586 2.756605 3.929052 16 C 2.841978 2.399284 2.962995 3.095556 3.435093 17 C 3.808293 4.099949 3.792571 3.617548 4.028351 18 H 3.984374 3.697868 2.468415 3.456664 4.870834 19 H 3.442467 2.576298 3.698581 3.930959 4.025482 20 H 4.817907 4.920619 4.631728 4.646440 5.062981 21 H 4.042653 4.626180 4.281342 3.815217 4.020930 22 O 3.558259 3.896490 2.709643 2.916842 4.086909 23 O 3.045079 3.056849 3.701193 3.375822 3.216404 6 7 8 9 10 6 H 0.000000 7 H 4.887022 0.000000 8 H 4.260460 2.487513 0.000000 9 C 2.218499 3.508924 4.037344 0.000000 10 H 2.561172 3.997649 4.786908 1.099112 0.000000 11 H 2.541363 4.327796 4.786969 1.097996 1.740598 12 C 3.523869 2.230174 3.473396 1.546970 2.199642 13 H 4.332478 2.482186 4.312267 2.196467 2.383450 14 H 4.007579 2.675812 3.711149 2.161748 3.008247 15 C 3.795445 2.552023 3.327107 3.056654 2.953558 16 C 2.825698 3.668235 3.766652 2.838633 2.605314 17 C 4.559074 4.073745 3.655022 4.796604 4.750030 18 H 4.488441 2.569492 4.066719 3.271529 2.989871 19 H 2.693767 4.460517 4.718964 2.796146 2.217598 20 H 5.291650 4.819754 4.721576 5.476743 5.229233 21 H 5.060666 4.505922 3.557496 5.511675 5.616750 22 O 4.643572 2.764080 3.014285 4.239923 4.287655 23 O 3.292366 4.330575 3.711526 3.960351 3.894411 11 12 13 14 15 11 H 0.000000 12 C 2.171481 0.000000 13 H 2.732788 1.096234 0.000000 14 H 2.301605 1.098114 1.755696 0.000000 15 C 4.152131 2.849439 3.032062 3.877227 0.000000 16 C 3.872371 3.323979 3.701427 4.325698 1.383728 17 C 5.859263 4.826371 5.203075 5.737853 2.216183 18 H 4.299656 2.819566 2.592919 3.865076 1.083797 19 H 3.686595 3.643936 3.899496 4.643726 2.218851 20 H 6.547786 5.546319 5.754547 6.532968 2.735856 21 H 6.536030 5.484177 5.975737 6.283344 3.125342 22 O 5.324936 3.863064 4.130111 4.753767 1.384333 23 O 4.942344 4.413582 4.928432 5.315498 2.246929 16 17 18 19 20 16 C 0.000000 17 C 2.211480 0.000000 18 H 2.212589 3.094397 0.000000 19 H 1.079576 3.116484 2.703519 0.000000 20 H 2.717283 1.106855 3.357046 3.378907 0.000000 21 H 3.126716 1.092901 4.036113 4.057957 1.808156 22 O 2.246969 1.419694 2.095246 3.253985 2.078520 23 O 1.390376 1.418071 3.246860 2.128176 2.079535 21 22 23 21 H 0.000000 22 O 2.071778 0.000000 23 O 2.063932 2.258610 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 -0.886607 0.808631 1.411228 2 6 0 -1.254039 1.373686 0.203920 3 6 0 -0.949157 -1.336703 0.344327 4 6 0 -0.701182 -0.587268 1.489750 5 1 0 -0.518367 1.447886 2.209189 6 1 0 -1.226971 2.455958 0.092091 7 1 0 -0.701354 -2.396728 0.333241 8 1 0 -0.147329 -1.009762 2.322488 9 6 0 -2.053435 0.620783 -0.841090 10 1 0 -1.640542 0.825160 -1.838986 11 1 0 -3.079217 1.010756 -0.876983 12 6 0 -2.096723 -0.897959 -0.550115 13 1 0 -2.128735 -1.479764 -1.478666 14 1 0 -3.028436 -1.122332 -0.013999 15 6 0 0.724363 -0.654448 -0.868679 16 6 0 0.782798 0.727920 -0.887339 17 6 0 2.600864 -0.020276 0.125322 18 1 0 0.449862 -1.307230 -1.689130 19 1 0 0.496878 1.395878 -1.685817 20 1 0 3.380912 -0.034746 -0.659817 21 1 0 3.055845 -0.036737 1.118878 22 8 0 1.725275 -1.125999 -0.036698 23 8 0 1.785495 1.131682 -0.012857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9902142 1.0128688 0.9392254 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.8276816990 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= 225 RedAO= T EigKep= 1.06D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999173 -0.039393 -0.002484 0.009787 Ang= -4.66 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=329173426. 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) = -500.505207712 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 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 -0.000746477 0.000743892 -0.001054669 2 6 0.001426607 -0.000018967 -0.001614433 3 6 -0.003028271 0.001811159 0.001701573 4 6 -0.000563108 -0.001325177 -0.002308762 5 1 -0.000450682 -0.000253470 0.000156288 6 1 0.000168647 -0.000118504 0.000670372 7 1 -0.000316502 0.000434990 0.001369310 8 1 -0.000664797 -0.000334231 0.000109664 9 6 -0.000023523 0.000924582 -0.000267313 10 1 -0.001003352 0.000070224 -0.000129814 11 1 0.000134827 0.000076182 0.001254730 12 6 0.000447158 -0.000122428 0.001579409 13 1 0.000824815 0.000528498 -0.000012800 14 1 -0.000308374 -0.000884480 -0.000879144 15 6 -0.009095962 -0.003863473 -0.004397236 16 6 -0.002215075 0.001464867 0.000306075 17 6 -0.001266659 -0.002841411 0.002081682 18 1 -0.001460029 0.002562845 -0.000675484 19 1 0.000359978 0.001232082 0.000825507 20 1 -0.000924928 0.000741175 0.000430737 21 1 -0.001727268 -0.000422220 0.000343060 22 8 0.018925132 -0.004623998 0.003631058 23 8 0.001507844 0.004217865 -0.003119811 ------------------------------------------------------------------- Cartesian Forces: Max 0.018925132 RMS 0.002995253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015279677 RMS 0.001610466 Search for a saddle point. Step number 32 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 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04848 0.00088 0.00215 0.00289 0.00604 Eigenvalues --- 0.01338 0.01631 0.01768 0.01812 0.02207 Eigenvalues --- 0.02243 0.02632 0.02790 0.03047 0.03181 Eigenvalues --- 0.03517 0.03758 0.03925 0.04115 0.04252 Eigenvalues --- 0.04295 0.05167 0.05441 0.05704 0.06373 Eigenvalues --- 0.06690 0.07095 0.07730 0.07805 0.08478 Eigenvalues --- 0.09273 0.09701 0.09737 0.10402 0.10609 Eigenvalues --- 0.10756 0.11691 0.13901 0.16425 0.17704 Eigenvalues --- 0.19502 0.20858 0.22294 0.23411 0.25081 Eigenvalues --- 0.25504 0.31040 0.31277 0.31380 0.31403 Eigenvalues --- 0.31432 0.31636 0.32058 0.32294 0.32416 Eigenvalues --- 0.32906 0.33564 0.34953 0.35700 0.37365 Eigenvalues --- 0.37736 0.38310 0.53041 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D69 1 0.64812 0.56168 -0.14237 0.12941 0.12440 D67 D2 D76 D73 D13 1 -0.11566 -0.11464 -0.10893 0.10568 0.10534 RFO step: Lambda0=4.319891692D-06 Lambda=-3.90230145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04153931 RMS(Int)= 0.00137392 Iteration 2 RMS(Cart)= 0.00186136 RMS(Int)= 0.00048514 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00048514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61294 -0.00113 0.00000 0.00040 0.00040 2.61334 R2 2.66517 0.00053 0.00000 -0.00091 -0.00092 2.66426 R3 2.05363 -0.00020 0.00000 -0.00023 -0.00023 2.05340 R4 2.05672 -0.00013 0.00000 -0.00008 -0.00008 2.05665 R5 2.86463 -0.00046 0.00000 0.00005 0.00003 2.86466 R6 4.53399 -0.00018 0.00000 -0.07125 -0.07125 4.46274 R7 2.62878 -0.00265 0.00000 -0.00970 -0.00971 2.61907 R8 2.05727 -0.00062 0.00000 -0.00156 -0.00156 2.05571 R9 2.87178 -0.00082 0.00000 -0.00635 -0.00641 2.86537 R10 4.11315 0.00330 0.00000 0.10106 0.10112 4.21427 R11 2.05164 -0.00013 0.00000 0.00032 0.00032 2.05196 R12 2.07702 -0.00019 0.00000 -0.00077 -0.00077 2.07625 R13 2.07491 -0.00002 0.00000 -0.00021 -0.00021 2.07470 R14 2.92335 0.00052 0.00000 0.00640 0.00632 2.92967 R15 2.07158 -0.00032 0.00000 -0.00011 -0.00011 2.07147 R16 2.07513 -0.00002 0.00000 -0.00008 -0.00008 2.07505 R17 2.61487 0.00433 0.00000 0.00564 0.00560 2.62047 R18 2.04808 -0.00038 0.00000 -0.00299 -0.00299 2.04509 R19 2.61601 0.01528 0.00000 0.04150 0.04135 2.65736 R20 2.04010 0.00018 0.00000 0.00112 0.00112 2.04122 R21 2.62743 0.00091 0.00000 -0.00667 -0.00662 2.62081 R22 2.09165 -0.00092 0.00000 -0.00305 -0.00305 2.08860 R23 2.06528 -0.00048 0.00000 0.00161 0.00161 2.06689 R24 2.68283 -0.00233 0.00000 -0.00756 -0.00754 2.67529 R25 2.67977 0.00238 0.00000 0.01029 0.01049 2.69026 A1 2.08062 0.00017 0.00000 -0.00149 -0.00161 2.07900 A2 2.08379 0.00017 0.00000 0.00398 0.00406 2.08785 A3 2.09068 -0.00025 0.00000 -0.00223 -0.00220 2.08848 A4 2.08228 0.00025 0.00000 -0.00347 -0.00360 2.07868 A5 2.14014 -0.00062 0.00000 -0.00682 -0.00730 2.13285 A6 1.63239 0.00041 0.00000 0.02063 0.02074 1.65313 A7 2.02214 0.00018 0.00000 0.00097 0.00101 2.02315 A8 1.77194 -0.00027 0.00000 -0.00544 -0.00529 1.76666 A9 1.57125 0.00043 0.00000 0.01514 0.01498 1.58624 A10 2.08562 -0.00030 0.00000 -0.00811 -0.00813 2.07748 A11 2.05296 -0.00055 0.00000 0.01067 0.01043 2.06340 A12 1.72435 0.00054 0.00000 -0.00404 -0.00397 1.72038 A13 2.03421 0.00054 0.00000 0.00346 0.00363 2.03785 A14 1.69564 -0.00024 0.00000 0.01032 0.01042 1.70606 A15 1.73361 0.00034 0.00000 -0.01887 -0.01892 1.71469 A16 2.05323 0.00055 0.00000 0.00442 0.00427 2.05750 A17 2.08856 0.00002 0.00000 0.00207 0.00211 2.09067 A18 2.10930 -0.00049 0.00000 -0.00338 -0.00336 2.10594 A19 1.91286 0.00032 0.00000 0.00111 0.00127 1.91413 A20 1.91643 -0.00034 0.00000 -0.00526 -0.00498 1.91145 A21 1.95271 -0.00020 0.00000 0.00368 0.00297 1.95568 A22 1.82888 0.00003 0.00000 0.00329 0.00318 1.83207 A23 1.94318 0.00003 0.00000 -0.00303 -0.00283 1.94035 A24 1.90572 0.00018 0.00000 0.00004 0.00027 1.90599 A25 1.95305 0.00041 0.00000 0.00918 0.00838 1.96144 A26 1.94697 0.00000 0.00000 -0.00244 -0.00212 1.94485 A27 1.86959 -0.00031 0.00000 -0.00476 -0.00464 1.86495 A28 1.94179 -0.00017 0.00000 -0.00288 -0.00266 1.93913 A29 1.89249 0.00007 0.00000 0.00442 0.00468 1.89716 A30 1.85492 -0.00004 0.00000 -0.00409 -0.00422 1.85070 A31 1.93171 -0.00192 0.00000 -0.03778 -0.03788 1.89383 A32 1.60916 0.00078 0.00000 0.00683 0.00562 1.61478 A33 1.68526 0.00399 0.00000 0.06152 0.06213 1.74739 A34 2.21706 -0.00093 0.00000 -0.01970 -0.01967 2.19739 A35 1.89428 -0.00194 0.00000 -0.00474 -0.00509 1.88919 A36 2.01853 0.00170 0.00000 0.01364 0.01341 2.03194 A37 1.79969 0.00074 0.00000 0.03694 0.03693 1.83662 A38 1.51580 -0.00119 0.00000 -0.01127 -0.01156 1.50425 A39 1.82141 0.00083 0.00000 -0.01003 -0.01004 1.81137 A40 2.23560 0.00090 0.00000 0.00124 0.00156 2.23716 A41 1.88818 0.00009 0.00000 0.01411 0.01310 1.90128 A42 2.06748 -0.00111 0.00000 -0.02382 -0.02344 2.04404 A43 1.92973 0.00112 0.00000 0.00093 0.00084 1.93058 A44 1.92145 -0.00009 0.00000 -0.00253 -0.00228 1.91918 A45 1.92487 -0.00232 0.00000 -0.01445 -0.01403 1.91083 A46 1.92706 -0.00175 0.00000 -0.00333 -0.00259 1.92447 A47 1.91791 0.00007 0.00000 -0.00379 -0.00329 1.91462 A48 1.84102 0.00301 0.00000 0.02390 0.02193 1.86295 A49 1.82266 -0.00185 0.00000 0.01863 0.01531 1.83797 A50 1.81321 0.00171 0.00000 0.02306 0.02050 1.83371 D1 -2.95410 -0.00043 0.00000 -0.01006 -0.00994 -2.96404 D2 0.49486 0.00028 0.00000 0.02589 0.02582 0.52068 D3 -1.11596 -0.00045 0.00000 -0.00481 -0.00450 -1.12046 D4 -0.06540 -0.00004 0.00000 -0.00922 -0.00917 -0.07457 D5 -2.89963 0.00066 0.00000 0.02672 0.02658 -2.87305 D6 1.77274 -0.00006 0.00000 -0.00397 -0.00373 1.76900 D7 -0.04081 0.00019 0.00000 -0.00054 -0.00051 -0.04133 D8 2.83373 0.00041 0.00000 0.01161 0.01160 2.84533 D9 -2.92850 -0.00026 0.00000 -0.00230 -0.00220 -2.93070 D10 -0.05395 -0.00004 0.00000 0.00985 0.00991 -0.04404 D11 -2.40559 -0.00062 0.00000 -0.06116 -0.06100 -2.46659 D12 1.87757 -0.00064 0.00000 -0.06280 -0.06275 1.81482 D13 -0.24137 -0.00049 0.00000 -0.06168 -0.06162 -0.30300 D14 1.03356 0.00004 0.00000 -0.02569 -0.02561 1.00795 D15 -0.96647 0.00002 0.00000 -0.02733 -0.02736 -0.99382 D16 -3.08541 0.00017 0.00000 -0.02620 -0.02623 -3.11164 D17 -0.76136 0.00011 0.00000 -0.02725 -0.02730 -0.78866 D18 -2.76138 0.00009 0.00000 -0.02889 -0.02905 -2.79044 D19 1.40286 0.00024 0.00000 -0.02777 -0.02793 1.37493 D20 1.12085 -0.00081 0.00000 -0.02510 -0.02542 1.09543 D21 -2.92081 -0.00010 0.00000 -0.02245 -0.02241 -2.94322 D22 -0.85104 -0.00149 0.00000 -0.05083 -0.05016 -0.90120 D23 -3.05279 -0.00050 0.00000 -0.02410 -0.02448 -3.07727 D24 -0.81126 0.00022 0.00000 -0.02145 -0.02148 -0.83274 D25 1.25852 -0.00118 0.00000 -0.04983 -0.04923 1.20929 D26 -1.02055 -0.00024 0.00000 -0.02021 -0.02059 -1.04114 D27 1.22098 0.00048 0.00000 -0.01756 -0.01759 1.20339 D28 -2.99243 -0.00092 0.00000 -0.04594 -0.04534 -3.03777 D29 3.01270 0.00017 0.00000 -0.00237 -0.00239 3.01031 D30 0.14149 -0.00014 0.00000 -0.01557 -0.01551 0.12598 D31 -0.63274 -0.00034 0.00000 0.01144 0.01146 -0.62128 D32 2.77924 -0.00065 0.00000 -0.00175 -0.00166 2.77758 D33 1.20744 0.00021 0.00000 -0.00973 -0.00991 1.19754 D34 -1.66377 -0.00010 0.00000 -0.02293 -0.02302 -1.68679 D35 0.83459 0.00003 0.00000 -0.04996 -0.05001 0.78458 D36 3.02279 0.00013 0.00000 -0.04859 -0.04872 2.97407 D37 -1.23731 -0.00009 0.00000 -0.05761 -0.05760 -1.29491 D38 -2.79603 -0.00069 0.00000 -0.03998 -0.03994 -2.83596 D39 -0.60783 -0.00059 0.00000 -0.03861 -0.03865 -0.64647 D40 1.41526 -0.00082 0.00000 -0.04763 -0.04753 1.36773 D41 -1.00018 -0.00063 0.00000 -0.03749 -0.03735 -1.03753 D42 1.18802 -0.00052 0.00000 -0.03612 -0.03606 1.15196 D43 -3.07208 -0.00075 0.00000 -0.04513 -0.04494 -3.11702 D44 -0.88062 -0.00026 0.00000 -0.02420 -0.02354 -0.90416 D45 3.11276 0.00112 0.00000 0.00891 0.00913 3.12190 D46 1.08580 -0.00111 0.00000 -0.01199 -0.01303 1.07277 D47 -3.00011 -0.00001 0.00000 -0.01745 -0.01679 -3.01690 D48 0.99328 0.00137 0.00000 0.01566 0.01588 1.00916 D49 -1.03368 -0.00087 0.00000 -0.00524 -0.00628 -1.03996 D50 1.21485 -0.00059 0.00000 -0.01930 -0.01873 1.19612 D51 -1.07495 0.00079 0.00000 0.01381 0.01394 -1.06100 D52 -3.10191 -0.00145 0.00000 -0.00709 -0.00822 -3.11013 D53 -0.37991 0.00028 0.00000 0.06928 0.06942 -0.31049 D54 -2.57096 0.00008 0.00000 0.06770 0.06786 -2.50310 D55 1.67837 0.00018 0.00000 0.07164 0.07169 1.75006 D56 1.76722 0.00057 0.00000 0.07117 0.07116 1.83838 D57 -0.42384 0.00038 0.00000 0.06960 0.06960 -0.35423 D58 -2.45769 0.00048 0.00000 0.07353 0.07343 -2.38426 D59 -2.50502 0.00073 0.00000 0.07347 0.07358 -2.43144 D60 1.58711 0.00053 0.00000 0.07190 0.07202 1.65913 D61 -0.44674 0.00063 0.00000 0.07583 0.07584 -0.37090 D62 -0.14234 0.00047 0.00000 0.02800 0.02771 -0.11463 D63 -1.82427 0.00114 0.00000 0.01228 0.01209 -1.81218 D64 1.78023 0.00176 0.00000 0.03810 0.03828 1.81851 D65 1.77119 -0.00085 0.00000 -0.01084 -0.01078 1.76041 D66 0.08925 -0.00018 0.00000 -0.02656 -0.02640 0.06286 D67 -2.58943 0.00044 0.00000 -0.00074 -0.00021 -2.58964 D68 -1.97129 -0.00237 0.00000 -0.02413 -0.02449 -1.99578 D69 2.62996 -0.00170 0.00000 -0.03985 -0.04011 2.58985 D70 -0.04872 -0.00108 0.00000 -0.01402 -0.01392 -0.06265 D71 -2.27960 0.00306 0.00000 0.09850 0.09874 -2.18087 D72 -0.28258 0.00211 0.00000 0.08184 0.08221 -0.20037 D73 2.33459 -0.00005 0.00000 0.05824 0.05794 2.39253 D74 2.26673 0.00064 0.00000 -0.01875 -0.01904 2.24769 D75 0.35897 -0.00059 0.00000 -0.06123 -0.06122 0.29775 D76 -2.37137 -0.00063 0.00000 -0.04472 -0.04461 -2.41599 D77 -1.57309 -0.00110 0.00000 -0.11565 -0.11528 -1.68837 D78 2.57454 -0.00127 0.00000 -0.11288 -0.11310 2.46144 D79 0.50339 -0.00217 0.00000 -0.12042 -0.12057 0.38282 D80 1.54342 0.00043 0.00000 0.11244 0.11232 1.65573 D81 -2.60803 0.00034 0.00000 0.10155 0.10213 -2.50589 D82 -0.53079 0.00001 0.00000 0.10922 0.10990 -0.42089 Item Value Threshold Converged? Maximum Force 0.015280 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.150547 0.001800 NO RMS Displacement 0.041116 0.001200 NO Predicted change in Energy=-2.399262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265785 0.865750 -0.108699 2 6 0 -1.676281 1.531224 -1.249361 3 6 0 -1.523246 -1.195554 -1.300819 4 6 0 -1.159488 -0.539850 -0.135232 5 1 0 -0.809806 1.424247 0.704254 6 1 0 -1.599573 2.616240 -1.285661 7 1 0 -1.333542 -2.263237 -1.387106 8 1 0 -0.588597 -1.052241 0.633281 9 6 0 -2.611278 0.898874 -2.261239 10 1 0 -2.300678 1.178813 -3.277268 11 1 0 -3.617583 1.322323 -2.145530 12 6 0 -2.684860 -0.641549 -2.102611 13 1 0 -2.770066 -1.135112 -3.077665 14 1 0 -3.600920 -0.895499 -1.552974 15 6 0 0.136401 -0.488301 -2.611809 16 6 0 0.201591 0.894561 -2.532058 17 6 0 2.091897 0.080943 -1.671163 18 1 0 -0.224608 -1.058863 -3.457578 19 1 0 -0.136480 1.621768 -3.255691 20 1 0 2.878304 0.134456 -2.445926 21 1 0 2.537151 -0.003614 -0.675728 22 8 0 1.240047 -1.021500 -1.922530 23 8 0 1.280801 1.249090 -1.736427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382921 0.000000 3 C 2.395080 2.731553 0.000000 4 C 1.409863 2.407842 1.385951 0.000000 5 H 1.086613 2.139821 3.375303 2.164415 0.000000 6 H 2.135619 1.088330 3.812588 3.387929 2.450375 7 H 3.380751 3.812398 1.087833 2.137182 4.271490 8 H 2.165135 3.376638 2.152871 1.085851 2.487361 9 C 2.538677 1.515911 2.548107 2.949157 3.509340 10 H 3.347961 2.150924 3.185650 3.758791 4.258574 11 H 3.144533 2.148351 3.382231 3.681198 4.001908 12 C 2.874267 2.542875 1.516291 2.491522 3.957503 13 H 3.883436 3.412977 2.171496 3.406790 4.969492 14 H 3.262021 3.112137 2.114319 2.845535 4.273946 15 C 3.172561 3.036538 2.230096 2.795607 3.943276 16 C 2.833143 2.361579 2.976507 3.107226 3.431794 17 C 3.785663 4.059605 3.851734 3.649105 3.983334 18 H 4.000397 3.700287 2.521261 3.490181 4.881510 19 H 3.427893 2.530720 3.698912 3.931463 4.021635 20 H 4.813616 4.911921 4.738549 4.700826 5.018900 21 H 3.942036 4.520817 4.277650 3.774232 3.891692 22 O 3.623657 3.933766 2.837711 3.030543 4.133228 23 O 3.046564 3.010177 3.745493 3.423323 3.218423 6 7 8 9 10 6 H 0.000000 7 H 4.887776 0.000000 8 H 4.261709 2.470510 0.000000 9 C 2.219155 3.520747 4.034394 0.000000 10 H 2.554260 4.044226 4.816764 1.098705 0.000000 11 H 2.546755 4.318366 4.747115 1.097882 1.742315 12 C 3.529652 2.228874 3.471036 1.550316 2.200257 13 H 4.319025 2.488827 4.305439 2.197468 2.369475 14 H 4.050821 2.653153 3.725369 2.168133 2.994426 15 C 3.796110 2.609794 3.372574 3.097886 3.026790 16 C 2.786014 3.693134 3.799186 2.825880 2.626307 17 C 4.494807 4.160468 3.712090 4.810099 4.804123 18 H 4.484878 2.639527 4.107026 3.310613 3.057739 19 H 2.647760 4.474129 4.741185 2.763356 2.209169 20 H 5.249462 4.960815 4.786353 5.545625 5.348239 21 H 4.934383 4.538086 3.547312 5.462111 5.618784 22 O 4.658561 2.907223 3.142778 4.316858 4.383311 23 O 3.220069 4.392409 3.795562 3.942888 3.899503 11 12 13 14 15 11 H 0.000000 12 C 2.174536 0.000000 13 H 2.761548 1.096173 0.000000 14 H 2.295677 1.098069 1.752831 0.000000 15 C 4.193825 2.870938 3.013792 3.905702 0.000000 16 C 3.862444 3.297827 3.639782 4.315323 1.386694 17 C 5.862099 4.850314 5.205355 5.777159 2.243394 18 H 4.347849 2.839530 2.574783 3.879908 1.082217 19 H 3.666088 3.598117 3.816786 4.608494 2.222936 20 H 6.610432 5.627508 5.823658 6.621066 2.816625 21 H 6.465228 5.450905 5.934319 6.264259 3.122007 22 O 5.398129 3.947364 4.174715 4.856687 1.406214 23 O 4.915983 4.408523 4.888033 5.335177 2.257094 16 17 18 19 20 16 C 0.000000 17 C 2.230778 0.000000 18 H 2.203202 3.139527 0.000000 19 H 1.080169 3.138556 2.689667 0.000000 20 H 2.783877 1.105242 3.474984 3.457852 0.000000 21 H 3.115689 1.093751 4.059502 4.055414 1.808051 22 O 2.263008 1.415703 2.122023 3.264814 2.072213 23 O 1.386872 1.423623 3.248887 2.110862 2.073117 21 22 23 21 H 0.000000 22 O 2.067145 0.000000 23 O 2.067067 2.278568 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 -0.880672 0.793498 1.417998 2 6 0 -1.215861 1.373940 0.208367 3 6 0 -1.000876 -1.345591 0.347363 4 6 0 -0.742528 -0.607642 1.491719 5 1 0 -0.501034 1.414457 2.224852 6 1 0 -1.159856 2.456090 0.107001 7 1 0 -0.782217 -2.411220 0.345822 8 1 0 -0.221950 -1.054821 2.333208 9 6 0 -2.055998 0.653994 -0.827893 10 1 0 -1.673796 0.876788 -1.833595 11 1 0 -3.077085 1.057236 -0.816795 12 6 0 -2.108587 -0.874611 -0.574750 13 1 0 -2.107500 -1.431320 -1.519032 14 1 0 -3.058769 -1.117151 -0.080699 15 6 0 0.739677 -0.679662 -0.877522 16 6 0 0.768837 0.706711 -0.883802 17 6 0 2.603881 -0.000265 0.169368 18 1 0 0.457500 -1.312238 -1.709037 19 1 0 0.472250 1.377199 -1.677054 20 1 0 3.446543 0.024561 -0.545378 21 1 0 2.972498 -0.009498 1.199091 22 8 0 1.797865 -1.138577 -0.073114 23 8 0 1.775407 1.139537 -0.033571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9737974 1.0004780 0.9282719 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1353891504 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= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004378 0.002069 0.001582 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507329187 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000404115 0.000662384 -0.000271095 2 6 0.000395225 -0.000613776 -0.001109664 3 6 0.000522125 -0.000521421 0.000058888 4 6 0.000695615 -0.000001186 -0.000015102 5 1 -0.000280099 0.000066558 -0.000011147 6 1 0.000227954 -0.000056098 0.000221464 7 1 -0.000544607 -0.000157259 0.000241916 8 1 -0.000372652 -0.000141332 0.000194010 9 6 0.000296359 0.000423930 0.000222611 10 1 -0.000867419 0.000210491 -0.000230702 11 1 0.000164273 -0.000021778 0.000820237 12 6 -0.000088197 -0.000066143 0.000424067 13 1 0.000731290 0.000280548 -0.000031706 14 1 -0.000377782 -0.000431271 -0.000779128 15 6 0.002611163 0.000719294 0.001186564 16 6 -0.000605442 -0.000168855 0.000323362 17 6 -0.000584478 0.001019200 -0.000849227 18 1 -0.000343742 -0.000514284 0.000562453 19 1 -0.000429030 -0.000229258 0.000004756 20 1 0.000406368 0.000023845 0.000294869 21 1 -0.001185021 -0.000111002 -0.000107099 22 8 -0.001920204 -0.000618607 -0.001395265 23 8 0.001952414 0.000246020 0.000244940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611163 RMS 0.000678394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454677 RMS 0.000340956 Search for a saddle point. Step number 33 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 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04853 -0.00063 0.00177 0.00347 0.00613 Eigenvalues --- 0.01340 0.01639 0.01769 0.01814 0.02210 Eigenvalues --- 0.02242 0.02643 0.02797 0.03077 0.03195 Eigenvalues --- 0.03606 0.03779 0.03937 0.04116 0.04275 Eigenvalues --- 0.04343 0.05199 0.05460 0.05709 0.06390 Eigenvalues --- 0.06690 0.07105 0.07732 0.07816 0.08509 Eigenvalues --- 0.09361 0.09736 0.09820 0.10439 0.10630 Eigenvalues --- 0.10774 0.11760 0.13990 0.16584 0.17852 Eigenvalues --- 0.19974 0.21000 0.22623 0.23572 0.25129 Eigenvalues --- 0.25980 0.31041 0.31282 0.31400 0.31411 Eigenvalues --- 0.31450 0.31647 0.32060 0.32300 0.32438 Eigenvalues --- 0.32932 0.33918 0.34966 0.35772 0.37370 Eigenvalues --- 0.37740 0.38324 0.53121 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D69 1 -0.64951 -0.56053 0.14194 -0.12961 -0.12389 D67 D2 D76 D73 D13 1 0.11573 0.11427 0.10826 -0.10653 -0.10502 RFO step: Lambda0=5.893204997D-09 Lambda=-2.33296101D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07918817 RMS(Int)= 0.00743320 Iteration 2 RMS(Cart)= 0.00731006 RMS(Int)= 0.00116617 Iteration 3 RMS(Cart)= 0.00006011 RMS(Int)= 0.00116459 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61334 -0.00030 0.00000 0.00189 0.00203 2.61537 R2 2.66426 0.00051 0.00000 0.00104 0.00133 2.66559 R3 2.05340 -0.00009 0.00000 -0.00040 -0.00040 2.05300 R4 2.05665 -0.00005 0.00000 -0.00030 -0.00030 2.05635 R5 2.86466 -0.00052 0.00000 -0.01140 -0.01133 2.85332 R6 4.46274 -0.00010 0.00000 -0.08070 -0.08090 4.38184 R7 2.61907 0.00016 0.00000 0.00135 0.00149 2.62056 R8 2.05571 0.00004 0.00000 0.00097 0.00097 2.05668 R9 2.86537 0.00011 0.00000 0.00114 0.00133 2.86671 R10 4.21427 -0.00002 0.00000 0.08142 0.08123 4.29550 R11 2.05196 0.00001 0.00000 0.00136 0.00136 2.05332 R12 2.07625 0.00002 0.00000 -0.00040 -0.00040 2.07585 R13 2.07470 -0.00007 0.00000 -0.00033 -0.00033 2.07436 R14 2.92967 0.00021 0.00000 0.01507 0.01544 2.94511 R15 2.07147 -0.00016 0.00000 0.00101 0.00101 2.07248 R16 2.07505 0.00003 0.00000 0.00005 0.00005 2.07510 R17 2.62047 0.00012 0.00000 -0.01304 -0.01393 2.60655 R18 2.04509 -0.00005 0.00000 -0.00328 -0.00328 2.04181 R19 2.65736 -0.00245 0.00000 -0.05502 -0.05444 2.60292 R20 2.04122 -0.00002 0.00000 -0.00055 -0.00055 2.04068 R21 2.62081 0.00066 0.00000 0.01158 0.01082 2.63163 R22 2.08860 0.00008 0.00000 -0.00001 -0.00001 2.08859 R23 2.06689 -0.00057 0.00000 0.00026 0.00026 2.06716 R24 2.67529 0.00030 0.00000 0.02365 0.02434 2.69963 R25 2.69026 -0.00096 0.00000 -0.01563 -0.01590 2.67435 A1 2.07900 0.00024 0.00000 -0.00056 -0.00109 2.07791 A2 2.08785 -0.00020 0.00000 0.00172 0.00202 2.08987 A3 2.08848 -0.00002 0.00000 -0.00032 -0.00008 2.08840 A4 2.07868 -0.00014 0.00000 -0.01635 -0.01641 2.06228 A5 2.13285 -0.00001 0.00000 -0.01390 -0.01675 2.11610 A6 1.65313 0.00007 0.00000 0.03406 0.03528 1.68840 A7 2.02315 0.00007 0.00000 0.01193 0.01309 2.03623 A8 1.76666 0.00000 0.00000 -0.02034 -0.02029 1.74636 A9 1.58624 0.00018 0.00000 0.04016 0.03921 1.62545 A10 2.07748 0.00017 0.00000 0.01049 0.01049 2.08798 A11 2.06340 -0.00011 0.00000 0.02501 0.02263 2.08603 A12 1.72038 0.00005 0.00000 -0.01483 -0.01366 1.70672 A13 2.03785 -0.00012 0.00000 -0.01515 -0.01385 2.02400 A14 1.70606 0.00023 0.00000 0.02761 0.02723 1.73329 A15 1.71469 -0.00016 0.00000 -0.05577 -0.05629 1.65841 A16 2.05750 -0.00030 0.00000 0.00553 0.00492 2.06242 A17 2.09067 0.00021 0.00000 0.00328 0.00355 2.09422 A18 2.10594 0.00012 0.00000 -0.00395 -0.00382 2.10212 A19 1.91413 0.00014 0.00000 0.01053 0.01184 1.92597 A20 1.91145 -0.00018 0.00000 -0.02530 -0.02359 1.88786 A21 1.95568 0.00002 0.00000 0.01477 0.00991 1.96559 A22 1.83207 -0.00003 0.00000 0.00168 0.00098 1.83305 A23 1.94035 -0.00005 0.00000 -0.00552 -0.00401 1.93634 A24 1.90599 0.00011 0.00000 0.00232 0.00363 1.90962 A25 1.96144 0.00012 0.00000 0.01557 0.01066 1.97210 A26 1.94485 -0.00002 0.00000 -0.02468 -0.02286 1.92199 A27 1.86495 -0.00001 0.00000 0.02141 0.02228 1.88723 A28 1.93913 -0.00013 0.00000 -0.00924 -0.00776 1.93137 A29 1.89716 0.00008 0.00000 0.00718 0.00806 1.90522 A30 1.85070 -0.00005 0.00000 -0.00953 -0.01005 1.84065 A31 1.89383 0.00019 0.00000 0.00648 0.00552 1.89934 A32 1.61478 -0.00037 0.00000 -0.07684 -0.07621 1.53857 A33 1.74739 -0.00034 0.00000 -0.02340 -0.02185 1.72554 A34 2.19739 0.00015 0.00000 0.02935 0.02796 2.22535 A35 1.88919 0.00053 0.00000 0.03538 0.03387 1.92306 A36 2.03194 -0.00042 0.00000 -0.00886 -0.01147 2.02047 A37 1.83662 -0.00014 0.00000 0.00571 0.00482 1.84144 A38 1.50425 -0.00007 0.00000 0.03197 0.03246 1.53671 A39 1.81137 0.00022 0.00000 0.01507 0.01616 1.82753 A40 2.23716 -0.00009 0.00000 -0.01686 -0.01739 2.21977 A41 1.90128 -0.00007 0.00000 -0.00855 -0.00987 1.89141 A42 2.04404 0.00017 0.00000 0.00000 0.00008 2.04412 A43 1.93058 0.00028 0.00000 -0.00703 -0.00713 1.92344 A44 1.91918 0.00014 0.00000 0.00637 0.00673 1.92590 A45 1.91083 0.00018 0.00000 0.01196 0.01251 1.92334 A46 1.92447 -0.00072 0.00000 -0.02635 -0.02528 1.89919 A47 1.91462 -0.00062 0.00000 -0.00096 0.00004 1.91466 A48 1.86295 0.00075 0.00000 0.01707 0.01363 1.87658 A49 1.83797 -0.00029 0.00000 0.00562 0.00212 1.84009 A50 1.83371 -0.00092 0.00000 0.02691 0.02051 1.85421 D1 -2.96404 -0.00004 0.00000 -0.01030 -0.01004 -2.97407 D2 0.52068 0.00022 0.00000 0.05011 0.04914 0.56982 D3 -1.12046 -0.00003 0.00000 -0.01756 -0.01695 -1.13741 D4 -0.07457 0.00007 0.00000 -0.00658 -0.00623 -0.08080 D5 -2.87305 0.00033 0.00000 0.05383 0.05295 -2.82010 D6 1.76900 0.00008 0.00000 -0.01384 -0.01315 1.75586 D7 -0.04133 0.00002 0.00000 0.01311 0.01325 -0.02808 D8 2.84533 0.00017 0.00000 0.03339 0.03366 2.87899 D9 -2.93070 -0.00006 0.00000 0.00909 0.00914 -2.92156 D10 -0.04404 0.00009 0.00000 0.02937 0.02955 -0.01449 D11 -2.46659 -0.00036 0.00000 -0.16275 -0.16222 -2.62881 D12 1.81482 -0.00030 0.00000 -0.15653 -0.15668 1.65814 D13 -0.30300 -0.00032 0.00000 -0.15178 -0.15147 -0.45447 D14 1.00795 -0.00007 0.00000 -0.09912 -0.09857 0.90938 D15 -0.99382 -0.00001 0.00000 -0.09289 -0.09304 -1.08686 D16 -3.11164 -0.00003 0.00000 -0.08815 -0.08783 3.08372 D17 -0.78866 -0.00017 0.00000 -0.09805 -0.09788 -0.88654 D18 -2.79044 -0.00011 0.00000 -0.09182 -0.09234 -2.88278 D19 1.37493 -0.00013 0.00000 -0.08707 -0.08713 1.28780 D20 1.09543 0.00001 0.00000 -0.04824 -0.04808 1.04735 D21 -2.94322 -0.00012 0.00000 -0.05566 -0.05549 -2.99872 D22 -0.90120 0.00005 0.00000 -0.04719 -0.04578 -0.94698 D23 -3.07727 -0.00012 0.00000 -0.06008 -0.06002 -3.13729 D24 -0.83274 -0.00025 0.00000 -0.06750 -0.06743 -0.90017 D25 1.20929 -0.00007 0.00000 -0.05903 -0.05771 1.15157 D26 -1.04114 0.00000 0.00000 -0.04099 -0.04035 -1.08149 D27 1.20339 -0.00013 0.00000 -0.04841 -0.04776 1.15563 D28 -3.03777 0.00004 0.00000 -0.03994 -0.03804 -3.07582 D29 3.01031 0.00017 0.00000 -0.01114 -0.01118 2.99913 D30 0.12598 0.00001 0.00000 -0.03274 -0.03282 0.09316 D31 -0.62128 0.00001 0.00000 0.02906 0.03003 -0.59125 D32 2.77758 -0.00015 0.00000 0.00747 0.00839 2.78597 D33 1.19754 -0.00017 0.00000 -0.03778 -0.03808 1.15945 D34 -1.68679 -0.00034 0.00000 -0.05937 -0.05972 -1.74652 D35 0.78458 -0.00009 0.00000 -0.13803 -0.13816 0.64641 D36 2.97407 -0.00018 0.00000 -0.15764 -0.15808 2.81599 D37 -1.29491 -0.00025 0.00000 -0.16951 -0.16945 -1.46436 D38 -2.83596 -0.00017 0.00000 -0.09189 -0.09208 -2.92805 D39 -0.64647 -0.00026 0.00000 -0.11150 -0.11199 -0.75847 D40 1.36773 -0.00033 0.00000 -0.12337 -0.12337 1.24436 D41 -1.03753 -0.00003 0.00000 -0.09487 -0.09440 -1.13193 D42 1.15196 -0.00012 0.00000 -0.11448 -0.11431 1.03765 D43 -3.11702 -0.00019 0.00000 -0.12636 -0.12569 3.04048 D44 -0.90416 0.00004 0.00000 -0.03511 -0.03503 -0.93919 D45 3.12190 -0.00001 0.00000 -0.03367 -0.03355 3.08835 D46 1.07277 0.00054 0.00000 -0.00406 -0.00540 1.06737 D47 -3.01690 -0.00021 0.00000 -0.04946 -0.04947 -3.06637 D48 1.00916 -0.00026 0.00000 -0.04802 -0.04799 0.96117 D49 -1.03996 0.00030 0.00000 -0.01841 -0.01985 -1.05981 D50 1.19612 -0.00010 0.00000 -0.02729 -0.02787 1.16825 D51 -1.06100 -0.00016 0.00000 -0.02585 -0.02639 -1.08740 D52 -3.11013 0.00040 0.00000 0.00376 0.00175 -3.10838 D53 -0.31049 0.00023 0.00000 0.18242 0.18288 -0.12761 D54 -2.50310 0.00026 0.00000 0.21044 0.21104 -2.29206 D55 1.75006 0.00034 0.00000 0.22296 0.22286 1.97292 D56 1.83838 0.00038 0.00000 0.20279 0.20265 2.04103 D57 -0.35423 0.00041 0.00000 0.23081 0.23081 -0.12342 D58 -2.38426 0.00049 0.00000 0.24334 0.24263 -2.14163 D59 -2.43144 0.00038 0.00000 0.20307 0.20370 -2.22774 D60 1.65913 0.00041 0.00000 0.23109 0.23187 1.89100 D61 -0.37090 0.00049 0.00000 0.24361 0.24369 -0.12721 D62 -0.11463 -0.00008 0.00000 0.05013 0.05042 -0.06421 D63 -1.81218 0.00015 0.00000 0.00931 0.01033 -1.80185 D64 1.81851 0.00007 0.00000 0.06636 0.06688 1.88538 D65 1.76041 -0.00034 0.00000 -0.03206 -0.03334 1.72708 D66 0.06286 -0.00010 0.00000 -0.07287 -0.07343 -0.01057 D67 -2.58964 -0.00019 0.00000 -0.01582 -0.01688 -2.60652 D68 -1.99578 -0.00003 0.00000 0.05788 0.05734 -1.93844 D69 2.58985 0.00021 0.00000 0.01706 0.01725 2.60710 D70 -0.06265 0.00013 0.00000 0.07411 0.07380 0.01115 D71 -2.18087 -0.00025 0.00000 0.02497 0.02588 -2.15498 D72 -0.20037 -0.00001 0.00000 0.03386 0.03346 -0.16691 D73 2.39253 0.00045 0.00000 0.12743 0.12578 2.51831 D74 2.24769 -0.00025 0.00000 -0.13592 -0.13723 2.11046 D75 0.29775 -0.00017 0.00000 -0.14599 -0.14619 0.15156 D76 -2.41599 -0.00017 0.00000 -0.09107 -0.09093 -2.50692 D77 -1.68837 -0.00049 0.00000 -0.15192 -0.15146 -1.83983 D78 2.46144 -0.00046 0.00000 -0.12989 -0.13049 2.33095 D79 0.38282 0.00023 0.00000 -0.12432 -0.12452 0.25831 D80 1.65573 0.00077 0.00000 0.19081 0.19065 1.84638 D81 -2.50589 0.00083 0.00000 0.18913 0.18984 -2.31606 D82 -0.42089 0.00008 0.00000 0.16703 0.16751 -0.25338 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.390988 0.001800 NO RMS Displacement 0.081085 0.001200 NO Predicted change in Energy=-2.383413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209280 0.866254 -0.121753 2 6 0 -1.615364 1.525555 -1.268860 3 6 0 -1.534127 -1.210798 -1.279281 4 6 0 -1.148671 -0.543003 -0.126664 5 1 0 -0.726977 1.422266 0.677312 6 1 0 -1.506506 2.607666 -1.305046 7 1 0 -1.372419 -2.284113 -1.358926 8 1 0 -0.610090 -1.066208 0.658721 9 6 0 -2.629953 0.914829 -2.205587 10 1 0 -2.455997 1.259022 -3.234157 11 1 0 -3.620626 1.305033 -1.938628 12 6 0 -2.650124 -0.641927 -2.134976 13 1 0 -2.612093 -1.075437 -3.141650 14 1 0 -3.607870 -0.971086 -1.710490 15 6 0 0.142845 -0.484931 -2.631231 16 6 0 0.178360 0.893471 -2.595407 17 6 0 2.059548 0.108880 -1.652051 18 1 0 -0.262178 -1.112446 -3.412013 19 1 0 -0.186236 1.575534 -3.349065 20 1 0 2.949313 0.095347 -2.307552 21 1 0 2.362939 0.060192 -0.602203 22 8 0 1.213876 -1.006060 -1.939444 23 8 0 1.305031 1.284932 -1.876589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383994 0.000000 3 C 2.399904 2.737579 0.000000 4 C 1.410568 2.408599 1.386742 0.000000 5 H 1.086403 2.141842 3.378280 2.164830 0.000000 6 H 2.126274 1.088173 3.818650 3.382802 2.437742 7 H 3.388513 3.818469 1.088346 2.144760 4.277862 8 H 2.168542 3.382806 2.151883 1.086573 2.491287 9 C 2.522506 1.509913 2.564599 2.939625 3.491407 10 H 3.375741 2.154088 3.281980 3.822683 4.279690 11 H 3.050927 2.125629 3.334310 3.578969 3.902576 12 C 2.898915 2.553207 1.516996 2.509475 3.983511 13 H 3.854585 3.356482 2.156096 3.393410 4.937272 14 H 3.413669 3.224645 2.131622 2.956251 4.441765 15 C 3.154587 2.998234 2.273079 2.818554 3.916689 16 C 2.836415 2.318771 3.015418 3.149470 3.436561 17 C 3.687907 3.957117 3.846427 3.611706 3.862076 18 H 3.954499 3.658315 2.485170 3.450167 4.833569 19 H 3.459080 2.524312 3.723501 3.974714 4.065416 20 H 4.760872 4.894961 4.781692 4.685854 4.917849 21 H 3.693415 4.291691 4.154633 3.594633 3.611092 22 O 3.561074 3.855303 2.833594 3.013673 4.063385 23 O 3.094592 2.992648 3.827044 3.524804 3.266547 6 7 8 9 10 6 H 0.000000 7 H 4.893912 0.000000 8 H 4.261137 2.476961 0.000000 9 C 2.222342 3.539980 4.025992 0.000000 10 H 2.538078 4.152642 4.895769 1.098492 0.000000 11 H 2.562768 4.274630 4.629507 1.097707 1.742663 12 C 3.543515 2.220711 3.485182 1.558487 2.204425 13 H 4.261535 2.485115 4.295453 2.199475 2.341500 14 H 4.169841 2.616272 3.822158 2.181311 2.936282 15 C 3.747436 2.674293 3.424701 3.135109 3.187298 16 C 2.728052 3.745776 3.879606 2.835319 2.735226 17 C 4.368190 4.194130 3.721218 4.790342 4.920978 18 H 4.452740 2.611628 4.085835 3.342404 3.235480 19 H 2.643184 4.501617 4.818796 2.777737 2.294602 20 H 5.212589 5.023851 4.776749 5.640049 5.606256 21 H 4.685746 4.474516 3.420176 5.313212 5.620188 22 O 4.567489 2.942676 3.175048 4.305307 4.502760 23 O 3.159277 4.491636 3.952638 3.966020 3.998624 11 12 13 14 15 11 H 0.000000 12 C 2.184280 0.000000 13 H 2.851497 1.096708 0.000000 14 H 2.287559 1.098094 1.746618 0.000000 15 C 4.224617 2.841055 2.863374 3.892553 0.000000 16 C 3.877246 3.251117 3.458556 4.312213 1.379325 17 C 5.811823 4.793531 5.044377 5.769693 2.232746 18 H 4.392521 2.748544 2.365706 3.756170 1.080481 19 H 3.722571 3.530140 3.599368 4.569220 2.206602 20 H 6.690556 5.650402 5.744188 6.670112 2.884051 21 H 6.256094 5.288967 5.699947 6.159739 3.056621 22 O 5.358504 3.886042 4.011004 4.827305 1.377408 23 O 4.926089 4.407131 4.745059 5.408678 2.247793 16 17 18 19 20 16 C 0.000000 17 C 2.245968 0.000000 18 H 2.210119 3.159037 0.000000 19 H 1.079879 3.174031 2.689789 0.000000 20 H 2.897938 1.105236 3.604479 3.620410 0.000000 21 H 3.072394 1.093891 4.020119 4.042253 1.803687 22 O 2.260708 1.428582 2.087705 3.257602 2.088143 23 O 1.392598 1.415207 3.249784 2.115777 2.074730 21 22 23 21 H 0.000000 22 O 2.060450 0.000000 23 O 2.059908 2.293667 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 -0.831419 0.710483 1.465238 2 6 0 -1.140250 1.366235 0.286234 3 6 0 -1.044136 -1.369656 0.287396 4 6 0 -0.763257 -0.698434 1.467914 5 1 0 -0.422909 1.270019 2.302084 6 1 0 -1.034321 2.448867 0.257805 7 1 0 -0.870548 -2.442186 0.223801 8 1 0 -0.291866 -1.217815 2.297778 9 6 0 -2.066860 0.748978 -0.733680 10 1 0 -1.806433 1.092866 -1.743930 11 1 0 -3.078926 1.134202 -0.554002 12 6 0 -2.084934 -0.807778 -0.662505 13 1 0 -1.957757 -1.242282 -1.661405 14 1 0 -3.074060 -1.141542 -0.321855 15 6 0 0.739623 -0.636455 -0.915730 16 6 0 0.764712 0.742158 -0.879247 17 6 0 2.561373 -0.031243 0.224488 18 1 0 0.406895 -1.267059 -1.727562 19 1 0 0.463080 1.421362 -1.662726 20 1 0 3.504534 -0.040806 -0.351623 21 1 0 2.773120 -0.077055 1.296711 22 8 0 1.749544 -1.151029 -0.133089 23 8 0 1.822965 1.140491 -0.066376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505095 1.0092714 0.9362846 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5920598888 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 -0.028674 -0.000247 0.007901 Ang= -3.41 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=329173426. 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) = -500.507452393 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0092 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 0.000267087 0.000757171 0.000232393 2 6 0.002754096 0.000178967 0.003540593 3 6 -0.003057001 0.003939708 0.002219191 4 6 -0.001990696 -0.002411055 -0.003094953 5 1 0.000169733 0.000061895 0.000001499 6 1 -0.000779944 0.000192256 -0.001151691 7 1 0.000529812 0.000357153 0.000566738 8 1 0.000109606 0.000245515 -0.000227699 9 6 -0.001004892 -0.000991387 -0.000966281 10 1 0.000115541 0.000209499 0.000268158 11 1 -0.000332041 -0.000627247 0.000083420 12 6 0.000031089 0.000166662 -0.000388284 13 1 -0.000233193 0.000013439 -0.000291381 14 1 0.000218900 -0.000019830 0.000257992 15 6 -0.009749387 -0.006030211 -0.004765130 16 6 0.001638650 -0.000516912 -0.000532381 17 6 0.002285129 -0.004878509 0.003291113 18 1 -0.000849360 0.001380581 -0.001360840 19 1 0.000458842 0.000814590 0.000101090 20 1 -0.001150869 -0.000407428 -0.000569618 21 1 0.000761243 0.000588878 0.000139684 22 8 0.012926710 0.003821218 0.002517907 23 8 -0.003119056 0.003155046 0.000128482 ------------------------------------------------------------------- Cartesian Forces: Max 0.012926710 RMS 0.002664664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010711235 RMS 0.001300320 Search for a saddle point. Step number 34 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 12 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04816 0.00013 0.00307 0.00391 0.00615 Eigenvalues --- 0.01340 0.01645 0.01767 0.01821 0.02208 Eigenvalues --- 0.02244 0.02654 0.02816 0.03089 0.03196 Eigenvalues --- 0.03716 0.03833 0.03950 0.04107 0.04276 Eigenvalues --- 0.04418 0.05230 0.05423 0.05708 0.06404 Eigenvalues --- 0.06689 0.07117 0.07748 0.07826 0.08568 Eigenvalues --- 0.09497 0.09739 0.09923 0.10496 0.10667 Eigenvalues --- 0.10801 0.11832 0.14100 0.16849 0.18023 Eigenvalues --- 0.20498 0.21277 0.22869 0.23842 0.25188 Eigenvalues --- 0.26531 0.31041 0.31284 0.31404 0.31418 Eigenvalues --- 0.31481 0.31662 0.32065 0.32308 0.32460 Eigenvalues --- 0.32959 0.34532 0.34995 0.35904 0.37387 Eigenvalues --- 0.37752 0.38381 0.53219 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.64414 0.56601 -0.13940 0.13091 -0.12162 D69 D2 D76 D73 D35 1 0.12142 -0.11216 -0.10712 0.10589 -0.10470 RFO step: Lambda0=1.879796020D-05 Lambda=-2.50027874D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04722606 RMS(Int)= 0.00115616 Iteration 2 RMS(Cart)= 0.00164516 RMS(Int)= 0.00041535 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00041535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61537 -0.00143 0.00000 -0.00196 -0.00179 2.61358 R2 2.66559 -0.00001 0.00000 -0.00077 -0.00045 2.66513 R3 2.05300 0.00011 0.00000 -0.00011 -0.00011 2.05289 R4 2.05635 0.00015 0.00000 0.00044 0.00044 2.05679 R5 2.85332 0.00207 0.00000 0.01437 0.01418 2.86750 R6 4.38184 0.00036 0.00000 -0.06217 -0.06218 4.31967 R7 2.62056 -0.00294 0.00000 -0.01266 -0.01253 2.60804 R8 2.05668 -0.00032 0.00000 -0.00055 -0.00055 2.05612 R9 2.86671 -0.00061 0.00000 -0.00999 -0.01014 2.85657 R10 4.29550 0.00231 0.00000 0.05965 0.05972 4.35522 R11 2.05332 -0.00023 0.00000 -0.00034 -0.00034 2.05299 R12 2.07585 -0.00017 0.00000 -0.00143 -0.00143 2.07442 R13 2.07436 0.00010 0.00000 0.00008 0.00008 2.07444 R14 2.94511 -0.00086 0.00000 -0.00280 -0.00325 2.94187 R15 2.07248 0.00025 0.00000 0.00112 0.00112 2.07360 R16 2.07510 -0.00008 0.00000 -0.00047 -0.00047 2.07463 R17 2.60655 0.00182 0.00000 0.01136 0.01113 2.61768 R18 2.04181 0.00050 0.00000 0.00022 0.00022 2.04203 R19 2.60292 0.01071 0.00000 0.04031 0.04020 2.64313 R20 2.04068 0.00029 0.00000 0.00266 0.00266 2.04334 R21 2.63163 0.00090 0.00000 -0.00425 -0.00437 2.62726 R22 2.08859 -0.00058 0.00000 -0.00092 -0.00092 2.08767 R23 2.06716 0.00032 0.00000 0.00057 0.00057 2.06773 R24 2.69963 -0.00230 0.00000 -0.02112 -0.02084 2.67879 R25 2.67435 0.00373 0.00000 0.01942 0.01971 2.69406 A1 2.07791 -0.00122 0.00000 -0.01295 -0.01334 2.06457 A2 2.08987 0.00054 0.00000 0.00757 0.00773 2.09760 A3 2.08840 0.00070 0.00000 0.00438 0.00461 2.09301 A4 2.06228 0.00074 0.00000 0.02070 0.02070 2.08297 A5 2.11610 -0.00023 0.00000 -0.00967 -0.01011 2.10599 A6 1.68840 0.00042 0.00000 0.01263 0.01251 1.70092 A7 2.03623 -0.00057 0.00000 -0.02088 -0.02081 2.01543 A8 1.74636 -0.00017 0.00000 -0.00533 -0.00496 1.74140 A9 1.62545 -0.00015 0.00000 0.01634 0.01618 1.64163 A10 2.08798 -0.00080 0.00000 -0.01749 -0.01742 2.07056 A11 2.08603 0.00039 0.00000 0.01846 0.01829 2.10432 A12 1.70672 0.00010 0.00000 -0.00935 -0.00970 1.69703 A13 2.02400 0.00033 0.00000 0.00476 0.00481 2.02880 A14 1.73329 -0.00060 0.00000 -0.00133 -0.00108 1.73221 A15 1.65841 0.00070 0.00000 -0.00140 -0.00145 1.65695 A16 2.06242 0.00148 0.00000 0.00959 0.00915 2.07157 A17 2.09422 -0.00087 0.00000 -0.00518 -0.00498 2.08924 A18 2.10212 -0.00062 0.00000 -0.00598 -0.00576 2.09636 A19 1.92597 -0.00027 0.00000 -0.00854 -0.00801 1.91796 A20 1.88786 0.00022 0.00000 0.00148 0.00176 1.88962 A21 1.96559 0.00032 0.00000 0.00604 0.00476 1.97035 A22 1.83305 0.00014 0.00000 0.00471 0.00452 1.83756 A23 1.93634 0.00010 0.00000 0.00284 0.00289 1.93923 A24 1.90962 -0.00052 0.00000 -0.00672 -0.00598 1.90364 A25 1.97210 -0.00076 0.00000 -0.00546 -0.00678 1.96532 A26 1.92199 0.00040 0.00000 0.00606 0.00641 1.92841 A27 1.88723 0.00006 0.00000 -0.00706 -0.00658 1.88065 A28 1.93137 0.00042 0.00000 0.00546 0.00568 1.93705 A29 1.90522 0.00000 0.00000 0.00373 0.00425 1.90947 A30 1.84065 -0.00009 0.00000 -0.00287 -0.00307 1.83758 A31 1.89934 -0.00157 0.00000 -0.04313 -0.04347 1.85587 A32 1.53857 0.00057 0.00000 0.01609 0.01543 1.55401 A33 1.72554 0.00384 0.00000 0.07170 0.07165 1.79718 A34 2.22535 0.00000 0.00000 -0.00975 -0.00942 2.21593 A35 1.92306 -0.00341 0.00000 -0.03030 -0.02985 1.89321 A36 2.02047 0.00243 0.00000 0.02406 0.02257 2.04304 A37 1.84144 0.00059 0.00000 0.03894 0.03823 1.87967 A38 1.53671 -0.00056 0.00000 0.00218 0.00200 1.53871 A39 1.82753 -0.00046 0.00000 -0.04843 -0.04806 1.77948 A40 2.21977 0.00016 0.00000 -0.00075 -0.00060 2.21916 A41 1.89141 0.00082 0.00000 0.01735 0.01747 1.90888 A42 2.04412 -0.00082 0.00000 -0.01691 -0.01716 2.02697 A43 1.92344 0.00020 0.00000 0.00294 0.00293 1.92638 A44 1.92590 -0.00064 0.00000 -0.00877 -0.00877 1.91713 A45 1.92334 -0.00027 0.00000 -0.00499 -0.00499 1.91835 A46 1.89919 0.00124 0.00000 0.01946 0.01943 1.91862 A47 1.91466 0.00061 0.00000 -0.00433 -0.00440 1.91026 A48 1.87658 -0.00114 0.00000 -0.00420 -0.00423 1.87235 A49 1.84009 0.00197 0.00000 0.01690 0.01643 1.85653 A50 1.85421 0.00198 0.00000 -0.00464 -0.00512 1.84909 D1 -2.97407 -0.00059 0.00000 -0.01559 -0.01610 -2.99017 D2 0.56982 -0.00030 0.00000 0.01654 0.01628 0.58609 D3 -1.13741 -0.00034 0.00000 -0.00884 -0.00856 -1.14597 D4 -0.08080 -0.00038 0.00000 -0.01949 -0.01991 -0.10071 D5 -2.82010 -0.00010 0.00000 0.01265 0.01246 -2.80764 D6 1.75586 -0.00013 0.00000 -0.01273 -0.01237 1.74348 D7 -0.02808 0.00014 0.00000 0.01460 0.01457 -0.01351 D8 2.87899 0.00000 0.00000 0.00642 0.00642 2.88541 D9 -2.92156 -0.00004 0.00000 0.01803 0.01791 -2.90365 D10 -0.01449 -0.00018 0.00000 0.00985 0.00976 -0.00473 D11 -2.62881 -0.00027 0.00000 -0.07824 -0.07798 -2.70679 D12 1.65814 -0.00041 0.00000 -0.08016 -0.08009 1.57805 D13 -0.45447 -0.00011 0.00000 -0.07657 -0.07681 -0.53128 D14 0.90938 -0.00027 0.00000 -0.05565 -0.05584 0.85354 D15 -1.08686 -0.00041 0.00000 -0.05757 -0.05795 -1.14481 D16 3.08372 -0.00011 0.00000 -0.05397 -0.05467 3.02905 D17 -0.88654 0.00010 0.00000 -0.05467 -0.05493 -0.94147 D18 -2.88278 -0.00004 0.00000 -0.05658 -0.05704 -2.93982 D19 1.28780 0.00026 0.00000 -0.05299 -0.05376 1.23404 D20 1.04735 -0.00016 0.00000 -0.04246 -0.04338 1.00397 D21 -2.99872 -0.00007 0.00000 -0.03574 -0.03590 -3.03461 D22 -0.94698 -0.00112 0.00000 -0.05747 -0.05710 -1.00408 D23 -3.13729 0.00069 0.00000 -0.01868 -0.01950 3.12640 D24 -0.90017 0.00077 0.00000 -0.01195 -0.01201 -0.91218 D25 1.15157 -0.00028 0.00000 -0.03368 -0.03322 1.11836 D26 -1.08149 0.00004 0.00000 -0.03721 -0.03798 -1.11947 D27 1.15563 0.00012 0.00000 -0.03049 -0.03049 1.12514 D28 -3.07582 -0.00093 0.00000 -0.05222 -0.05170 -3.12751 D29 2.99913 -0.00040 0.00000 -0.01163 -0.01146 2.98767 D30 0.09316 -0.00023 0.00000 -0.00353 -0.00339 0.08977 D31 -0.59125 -0.00049 0.00000 0.00384 0.00403 -0.58721 D32 2.78597 -0.00032 0.00000 0.01194 0.01210 2.79807 D33 1.15945 0.00048 0.00000 0.00105 0.00075 1.16020 D34 -1.74652 0.00066 0.00000 0.00915 0.00881 -1.73770 D35 0.64641 -0.00015 0.00000 -0.06622 -0.06612 0.58029 D36 2.81599 0.00014 0.00000 -0.05845 -0.05877 2.75722 D37 -1.46436 0.00029 0.00000 -0.06256 -0.06271 -1.52707 D38 -2.92805 -0.00052 0.00000 -0.05704 -0.05665 -2.98470 D39 -0.75847 -0.00023 0.00000 -0.04927 -0.04930 -0.80777 D40 1.24436 -0.00009 0.00000 -0.05338 -0.05323 1.19113 D41 -1.13193 -0.00077 0.00000 -0.05832 -0.05766 -1.18960 D42 1.03765 -0.00047 0.00000 -0.05054 -0.05031 0.98733 D43 3.04048 -0.00033 0.00000 -0.05466 -0.05425 2.98623 D44 -0.93919 -0.00010 0.00000 -0.05265 -0.05178 -0.99097 D45 3.08835 0.00004 0.00000 -0.03855 -0.03791 3.05043 D46 1.06737 -0.00267 0.00000 -0.06830 -0.06910 0.99826 D47 -3.06637 0.00087 0.00000 -0.03139 -0.03068 -3.09705 D48 0.96117 0.00100 0.00000 -0.01728 -0.01681 0.94436 D49 -1.05981 -0.00170 0.00000 -0.04703 -0.04800 -1.10781 D50 1.16825 0.00047 0.00000 -0.03573 -0.03509 1.13315 D51 -1.08740 0.00061 0.00000 -0.02162 -0.02123 -1.10863 D52 -3.10838 -0.00210 0.00000 -0.05137 -0.05242 3.12239 D53 -0.12761 0.00020 0.00000 0.09396 0.09380 -0.03381 D54 -2.29206 -0.00008 0.00000 0.08586 0.08606 -2.20600 D55 1.97292 -0.00022 0.00000 0.08405 0.08403 2.05695 D56 2.04103 0.00015 0.00000 0.08941 0.08902 2.13005 D57 -0.12342 -0.00013 0.00000 0.08131 0.08128 -0.04214 D58 -2.14163 -0.00026 0.00000 0.07950 0.07925 -2.06238 D59 -2.22774 0.00007 0.00000 0.09278 0.09261 -2.13513 D60 1.89100 -0.00021 0.00000 0.08468 0.08487 1.97587 D61 -0.12721 -0.00034 0.00000 0.08288 0.08283 -0.04438 D62 -0.06421 0.00060 0.00000 0.05697 0.05681 -0.00740 D63 -1.80185 0.00079 0.00000 0.02263 0.02281 -1.77904 D64 1.88538 0.00071 0.00000 0.02754 0.02780 1.91318 D65 1.72708 0.00002 0.00000 0.03663 0.03629 1.76337 D66 -0.01057 0.00021 0.00000 0.00228 0.00230 -0.00827 D67 -2.60652 0.00013 0.00000 0.00720 0.00728 -2.59924 D68 -1.93844 -0.00149 0.00000 0.00894 0.00853 -1.92991 D69 2.60710 -0.00130 0.00000 -0.02541 -0.02547 2.58163 D70 0.01115 -0.00139 0.00000 -0.02049 -0.02048 -0.00933 D71 -2.15498 0.00231 0.00000 0.02873 0.03012 -2.12486 D72 -0.16691 0.00123 0.00000 0.00426 0.00396 -0.16295 D73 2.51831 -0.00063 0.00000 -0.02864 -0.02925 2.48906 D74 2.11046 0.00135 0.00000 0.05336 0.05240 2.16286 D75 0.15156 0.00055 0.00000 0.02449 0.02481 0.17637 D76 -2.50692 0.00019 0.00000 0.02449 0.02482 -2.48210 D77 -1.83983 0.00031 0.00000 0.02563 0.02564 -1.81419 D78 2.33095 -0.00033 0.00000 0.01504 0.01509 2.34605 D79 0.25831 -0.00109 0.00000 0.01190 0.01207 0.27037 D80 1.84638 -0.00151 0.00000 -0.03769 -0.03768 1.80870 D81 -2.31606 -0.00103 0.00000 -0.04007 -0.04007 -2.35613 D82 -0.25338 0.00012 0.00000 -0.02159 -0.02170 -0.27508 Item Value Threshold Converged? Maximum Force 0.010711 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.160529 0.001800 NO RMS Displacement 0.047330 0.001200 NO Predicted change in Energy=-1.498119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191198 0.856134 -0.120054 2 6 0 -1.575743 1.517212 -1.272408 3 6 0 -1.587681 -1.211250 -1.273933 4 6 0 -1.190540 -0.554176 -0.127090 5 1 0 -0.681424 1.394288 0.674089 6 1 0 -1.448387 2.596264 -1.336067 7 1 0 -1.450298 -2.289061 -1.331453 8 1 0 -0.675389 -1.096219 0.660986 9 6 0 -2.638143 0.930533 -2.183269 10 1 0 -2.505732 1.310469 -3.204610 11 1 0 -3.616450 1.308110 -1.858617 12 6 0 -2.661270 -0.625928 -2.162658 13 1 0 -2.583449 -1.033574 -3.178451 14 1 0 -3.632854 -0.971320 -1.785837 15 6 0 0.164735 -0.542496 -2.613100 16 6 0 0.162077 0.842603 -2.595314 17 6 0 2.082269 0.152017 -1.651769 18 1 0 -0.213652 -1.182977 -3.396871 19 1 0 -0.211707 1.504787 -3.364066 20 1 0 2.949163 0.168341 -2.336380 21 1 0 2.419094 0.145140 -0.610728 22 8 0 1.286831 -0.992600 -1.909809 23 8 0 1.263149 1.296673 -1.878132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383048 0.000000 3 C 2.400564 2.728489 0.000000 4 C 1.410328 2.398080 1.380114 0.000000 5 H 1.086343 2.145639 3.377116 2.167394 0.000000 6 H 2.138431 1.088405 3.810568 3.384285 2.464489 7 H 3.380366 3.808798 1.088053 2.127860 4.263851 8 H 2.165124 3.373228 2.142292 1.086395 2.490548 9 C 2.521119 1.517417 2.552958 2.920238 3.494040 10 H 3.383623 2.154304 3.305964 3.831157 4.287124 11 H 3.018068 2.133507 3.287086 3.514447 3.877681 12 C 2.920591 2.562023 1.511631 2.512316 4.006020 13 H 3.855276 3.339908 2.156459 3.388336 4.935006 14 H 3.475069 3.269267 2.121873 2.981669 4.512014 15 C 3.163859 3.011498 2.304682 2.831458 3.908034 16 C 2.821073 2.285869 3.004332 3.142084 3.421234 17 C 3.682054 3.922846 3.933165 3.678944 3.819796 18 H 3.981345 3.695898 2.528957 3.470039 4.840849 19 H 3.450185 2.497155 3.693077 3.959224 4.066883 20 H 4.746341 4.840069 4.859529 4.747645 4.873092 21 H 3.712208 4.275409 4.281808 3.708423 3.581108 22 O 3.572348 3.860022 2.952112 3.083451 4.030854 23 O 3.051023 2.911159 3.844732 3.537284 3.210097 6 7 8 9 10 6 H 0.000000 7 H 4.885328 0.000000 8 H 4.268510 2.448094 0.000000 9 C 2.215386 3.535867 4.006234 0.000000 10 H 2.502539 4.192765 4.907660 1.097735 0.000000 11 H 2.575442 4.231993 4.558403 1.097747 1.745107 12 C 3.540743 2.218867 3.483943 1.556769 2.204425 13 H 4.225929 2.504333 4.287877 2.202520 2.345477 14 H 4.207357 2.589683 3.840460 2.182761 2.913741 15 C 3.752972 2.702118 3.425209 3.195418 3.303749 16 C 2.693441 3.742248 3.881220 2.831739 2.776210 17 C 4.305757 4.305867 3.809410 4.813613 4.980269 18 H 4.478186 2.649277 4.084964 3.437719 3.392325 19 H 2.614093 4.478718 4.814694 2.758920 2.307756 20 H 5.121902 5.138479 4.870389 5.641132 5.640404 21 H 4.635896 4.627847 3.568481 5.354005 5.686838 22 O 4.548686 3.083372 3.235743 4.379342 4.622139 23 O 3.055356 4.529806 3.991363 3.930299 3.995522 11 12 13 14 15 11 H 0.000000 12 C 2.178374 0.000000 13 H 2.879677 1.097301 0.000000 14 H 2.280651 1.097846 1.744851 0.000000 15 C 4.276839 2.862894 2.848384 3.910235 0.000000 16 C 3.877717 3.211707 3.376093 4.283349 1.385216 17 C 5.818482 4.833981 5.050278 5.826019 2.254650 18 H 4.488961 2.797217 2.384526 3.785654 1.080597 19 H 3.727913 3.461747 3.478921 4.508455 2.212923 20 H 6.680914 5.669039 5.723939 6.702603 2.887024 21 H 6.271963 5.367786 5.745259 6.265257 3.092648 22 O 5.416461 3.973145 4.073107 4.921293 1.398682 23 O 4.879652 4.379317 4.681581 5.396588 2.264782 16 17 18 19 20 16 C 0.000000 17 C 2.248182 0.000000 18 H 2.210575 3.177869 0.000000 19 H 1.081287 3.166114 2.687966 0.000000 20 H 2.879154 1.104747 3.599181 3.582363 0.000000 21 H 3.085314 1.094195 4.056827 4.043590 1.805377 22 O 2.258972 1.417552 2.121096 3.255368 2.071978 23 O 1.390284 1.425635 3.261316 2.103928 2.079848 21 22 23 21 H 0.000000 22 O 2.064965 0.000000 23 O 2.066047 2.289614 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 -0.806578 0.721624 1.459768 2 6 0 -1.092890 1.368665 0.271415 3 6 0 -1.105294 -1.359631 0.301382 4 6 0 -0.805660 -0.688669 1.469605 5 1 0 -0.365132 1.269568 2.287430 6 1 0 -0.960389 2.446982 0.205827 7 1 0 -0.963819 -2.437944 0.268433 8 1 0 -0.358600 -1.220912 2.304535 9 6 0 -2.075226 0.770387 -0.718350 10 1 0 -1.857469 1.138260 -1.729425 11 1 0 -3.077242 1.151045 -0.481472 12 6 0 -2.100365 -0.785736 -0.681220 13 1 0 -1.937653 -1.205366 -1.681972 14 1 0 -3.100229 -1.127371 -0.383189 15 6 0 0.753495 -0.705496 -0.893847 16 6 0 0.749677 0.679714 -0.892840 17 6 0 2.583736 0.001864 0.216695 18 1 0 0.442078 -1.355537 -1.698929 19 1 0 0.441890 1.332429 -1.698082 20 1 0 3.505038 0.010716 -0.392888 21 1 0 2.831993 0.007618 1.282339 22 8 0 1.812497 -1.146348 -0.093550 23 8 0 1.786774 1.143120 -0.091233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562013 0.9995955 0.9277547 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2691193038 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006499 -0.000006 0.001996 Ang= 0.78 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=329173426. 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) = -500.508202225 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063754 -0.000043511 -0.000175950 2 6 -0.002127222 -0.000528749 -0.001669363 3 6 0.001190374 -0.002818985 -0.001059404 4 6 0.000899722 0.001340485 0.003083658 5 1 0.000004910 -0.000085031 -0.000017741 6 1 0.000528347 -0.000106897 0.000469289 7 1 -0.000374292 -0.000234665 -0.000366183 8 1 0.000002998 -0.000041646 0.000006791 9 6 0.000062304 0.000555135 0.000516184 10 1 -0.000205824 -0.000241132 -0.000052555 11 1 0.000171734 0.000278420 0.000154843 12 6 0.000228370 0.000646607 -0.000768322 13 1 0.000326877 -0.000080098 -0.000009349 14 1 -0.000166285 0.000357259 -0.000043888 15 6 0.003033050 0.003097061 0.002580776 16 6 -0.001174000 0.001299328 -0.000883848 17 6 -0.000680900 0.002524112 -0.001053097 18 1 0.000681523 -0.000671925 0.000231597 19 1 -0.000282160 -0.000669605 -0.000282448 20 1 -0.000072378 0.000345087 0.000073232 21 1 -0.000262030 -0.000290518 -0.000025615 22 8 -0.004312127 -0.002158711 -0.001143016 23 8 0.002590764 -0.002472024 0.000434408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004312127 RMS 0.001262040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003554033 RMS 0.000568668 Search for a saddle point. Step number 35 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 12 14 15 21 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04843 -0.00145 0.00022 0.00349 0.00625 Eigenvalues --- 0.01335 0.01653 0.01766 0.01823 0.02222 Eigenvalues --- 0.02259 0.02659 0.02818 0.03087 0.03190 Eigenvalues --- 0.03756 0.03937 0.03986 0.04111 0.04285 Eigenvalues --- 0.04553 0.05374 0.05483 0.05698 0.06424 Eigenvalues --- 0.06690 0.07128 0.07743 0.07831 0.08568 Eigenvalues --- 0.09590 0.09743 0.10011 0.10475 0.10667 Eigenvalues --- 0.10863 0.11873 0.14220 0.17061 0.18055 Eigenvalues --- 0.20453 0.21368 0.22878 0.23840 0.25200 Eigenvalues --- 0.26562 0.31042 0.31286 0.31407 0.31419 Eigenvalues --- 0.31489 0.31667 0.32067 0.32321 0.32463 Eigenvalues --- 0.33005 0.34563 0.35121 0.36022 0.37461 Eigenvalues --- 0.37796 0.38574 0.53242 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D69 1 0.64425 0.56616 -0.13819 0.13228 0.12058 D67 D2 D76 D73 D35 1 -0.11999 -0.11146 -0.11099 0.10961 -0.10651 RFO step: Lambda0=4.750660464D-08 Lambda=-1.56584837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06386902 RMS(Int)= 0.00248406 Iteration 2 RMS(Cart)= 0.00305907 RMS(Int)= 0.00068112 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00068111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 0.00089 0.00000 0.00553 0.00549 2.61907 R2 2.66513 0.00006 0.00000 -0.00234 -0.00231 2.66282 R3 2.05289 -0.00005 0.00000 0.00014 0.00014 2.05303 R4 2.05679 -0.00007 0.00000 -0.00081 -0.00081 2.05597 R5 2.86750 -0.00105 0.00000 -0.01177 -0.01175 2.85575 R6 4.31967 0.00040 0.00000 -0.01207 -0.01225 4.30742 R7 2.60804 0.00250 0.00000 0.02042 0.02050 2.62853 R8 2.05612 0.00020 0.00000 0.00063 0.00063 2.05676 R9 2.85657 0.00099 0.00000 0.00846 0.00871 2.86528 R10 4.35522 -0.00056 0.00000 0.00199 0.00195 4.35717 R11 2.05299 0.00003 0.00000 -0.00028 -0.00028 2.05271 R12 2.07442 -0.00006 0.00000 -0.00176 -0.00176 2.07265 R13 2.07444 -0.00001 0.00000 0.00025 0.00025 2.07469 R14 2.94187 -0.00002 0.00000 0.00289 0.00322 2.94509 R15 2.07360 0.00006 0.00000 0.00148 0.00148 2.07508 R16 2.07463 0.00002 0.00000 -0.00006 -0.00006 2.07457 R17 2.61768 -0.00055 0.00000 0.00148 0.00056 2.61824 R18 2.04203 -0.00001 0.00000 0.00041 0.00041 2.04244 R19 2.64313 -0.00355 0.00000 -0.02147 -0.02158 2.62155 R20 2.04334 -0.00011 0.00000 -0.00034 -0.00034 2.04299 R21 2.62726 0.00053 0.00000 0.00943 0.00919 2.63645 R22 2.08767 -0.00010 0.00000 -0.00095 -0.00095 2.08672 R23 2.06773 -0.00010 0.00000 0.00051 0.00051 2.06824 R24 2.67879 0.00104 0.00000 0.01376 0.01423 2.69302 R25 2.69406 -0.00219 0.00000 -0.01603 -0.01563 2.67843 A1 2.06457 0.00079 0.00000 0.00689 0.00612 2.07070 A2 2.09760 -0.00028 0.00000 -0.00003 0.00033 2.09794 A3 2.09301 -0.00051 0.00000 -0.00522 -0.00489 2.08812 A4 2.08297 -0.00052 0.00000 -0.01455 -0.01452 2.06846 A5 2.10599 0.00035 0.00000 -0.01520 -0.01652 2.08948 A6 1.70092 0.00001 0.00000 0.01801 0.01862 1.71954 A7 2.01543 0.00020 0.00000 0.01834 0.01930 2.03473 A8 1.74140 -0.00002 0.00000 -0.01336 -0.01330 1.72811 A9 1.64163 -0.00004 0.00000 0.02241 0.02167 1.66330 A10 2.07056 0.00042 0.00000 0.01299 0.01302 2.08358 A11 2.10432 -0.00033 0.00000 0.00832 0.00691 2.11123 A12 1.69703 0.00030 0.00000 -0.00753 -0.00697 1.69005 A13 2.02880 -0.00005 0.00000 -0.01170 -0.01062 2.01818 A14 1.73221 0.00029 0.00000 0.01815 0.01813 1.75034 A15 1.65695 -0.00071 0.00000 -0.03340 -0.03409 1.62286 A16 2.07157 -0.00113 0.00000 -0.00494 -0.00558 2.06599 A17 2.08924 0.00062 0.00000 0.00559 0.00588 2.09513 A18 2.09636 0.00048 0.00000 -0.00219 -0.00188 2.09448 A19 1.91796 0.00021 0.00000 0.01148 0.01262 1.93058 A20 1.88962 -0.00007 0.00000 -0.01107 -0.00984 1.87978 A21 1.97035 -0.00026 0.00000 -0.00244 -0.00623 1.96412 A22 1.83756 -0.00005 0.00000 0.00349 0.00294 1.84050 A23 1.93923 -0.00013 0.00000 -0.00616 -0.00476 1.93447 A24 1.90364 0.00032 0.00000 0.00487 0.00568 1.90933 A25 1.96532 0.00062 0.00000 0.00990 0.00628 1.97160 A26 1.92841 -0.00028 0.00000 -0.01473 -0.01345 1.91496 A27 1.88065 -0.00005 0.00000 0.01047 0.01144 1.89209 A28 1.93705 -0.00015 0.00000 0.00161 0.00272 1.93977 A29 1.90947 -0.00037 0.00000 -0.00556 -0.00460 1.90488 A30 1.83758 0.00019 0.00000 -0.00217 -0.00269 1.83489 A31 1.85587 0.00064 0.00000 0.01339 0.01190 1.86777 A32 1.55401 -0.00016 0.00000 -0.03756 -0.03707 1.51694 A33 1.79718 -0.00112 0.00000 0.00960 0.01020 1.80738 A34 2.21593 -0.00010 0.00000 0.00364 0.00331 2.21924 A35 1.89321 0.00137 0.00000 0.01473 0.01481 1.90802 A36 2.04304 -0.00107 0.00000 -0.00992 -0.00980 2.03324 A37 1.87967 -0.00028 0.00000 -0.00928 -0.01050 1.86917 A38 1.53871 0.00015 0.00000 0.03626 0.03683 1.57554 A39 1.77948 0.00072 0.00000 0.00207 0.00262 1.78210 A40 2.21916 -0.00007 0.00000 -0.01071 -0.01119 2.20798 A41 1.90888 -0.00085 0.00000 -0.01175 -0.01156 1.89732 A42 2.02697 0.00071 0.00000 0.00702 0.00681 2.03378 A43 1.92638 0.00012 0.00000 0.00023 0.00022 1.92659 A44 1.91713 0.00023 0.00000 0.00215 0.00210 1.91922 A45 1.91835 -0.00026 0.00000 -0.00273 -0.00276 1.91559 A46 1.91862 -0.00045 0.00000 -0.01191 -0.01189 1.90672 A47 1.91026 -0.00007 0.00000 0.00825 0.00827 1.91853 A48 1.87235 0.00044 0.00000 0.00411 0.00416 1.87651 A49 1.85653 -0.00073 0.00000 -0.00727 -0.00791 1.84862 A50 1.84909 -0.00027 0.00000 0.00743 0.00649 1.85558 D1 -2.99017 0.00027 0.00000 -0.00378 -0.00337 -2.99354 D2 0.58609 0.00014 0.00000 0.02158 0.02104 0.60713 D3 -1.14597 0.00010 0.00000 -0.01270 -0.01200 -1.15797 D4 -0.10071 0.00021 0.00000 0.00270 0.00295 -0.09777 D5 -2.80764 0.00008 0.00000 0.02806 0.02736 -2.78028 D6 1.74348 0.00004 0.00000 -0.00622 -0.00568 1.73780 D7 -0.01351 0.00015 0.00000 0.03374 0.03368 0.02017 D8 2.88541 0.00008 0.00000 0.02638 0.02624 2.91166 D9 -2.90365 0.00018 0.00000 0.02651 0.02663 -2.87702 D10 -0.00473 0.00011 0.00000 0.01915 0.01919 0.01447 D11 -2.70679 0.00007 0.00000 -0.11983 -0.11926 -2.82605 D12 1.57805 0.00006 0.00000 -0.12396 -0.12394 1.45411 D13 -0.53128 -0.00013 0.00000 -0.12091 -0.12045 -0.65173 D14 0.85354 0.00011 0.00000 -0.08799 -0.08752 0.76602 D15 -1.14481 0.00010 0.00000 -0.09213 -0.09220 -1.23701 D16 3.02905 -0.00009 0.00000 -0.08908 -0.08872 2.94034 D17 -0.94147 0.00012 0.00000 -0.08764 -0.08752 -1.02900 D18 -2.93982 0.00011 0.00000 -0.09177 -0.09220 -3.03202 D19 1.23404 -0.00008 0.00000 -0.08872 -0.08872 1.14532 D20 1.00397 0.00013 0.00000 -0.07151 -0.07099 0.93298 D21 -3.03461 0.00006 0.00000 -0.07109 -0.07108 -3.10569 D22 -1.00408 0.00087 0.00000 -0.05577 -0.05530 -1.05937 D23 3.12640 -0.00041 0.00000 -0.08513 -0.08452 3.04188 D24 -0.91218 -0.00049 0.00000 -0.08470 -0.08461 -0.99679 D25 1.11836 0.00033 0.00000 -0.06938 -0.06883 1.04952 D26 -1.11947 -0.00022 0.00000 -0.06337 -0.06207 -1.18154 D27 1.12514 -0.00030 0.00000 -0.06294 -0.06216 1.06298 D28 -3.12751 0.00051 0.00000 -0.04762 -0.04638 3.10929 D29 2.98767 0.00022 0.00000 -0.00413 -0.00421 2.98347 D30 0.08977 0.00028 0.00000 0.00216 0.00211 0.09189 D31 -0.58721 0.00031 0.00000 0.01784 0.01826 -0.56895 D32 2.79807 0.00037 0.00000 0.02412 0.02458 2.82265 D33 1.16020 -0.00041 0.00000 -0.02447 -0.02494 1.13526 D34 -1.73770 -0.00036 0.00000 -0.01819 -0.01862 -1.75632 D35 0.58029 -0.00009 0.00000 -0.11691 -0.11691 0.46338 D36 2.75722 -0.00004 0.00000 -0.11872 -0.11899 2.63822 D37 -1.52707 0.00002 0.00000 -0.12317 -0.12295 -1.65002 D38 -2.98470 0.00011 0.00000 -0.08971 -0.08980 -3.07449 D39 -0.80777 0.00016 0.00000 -0.09153 -0.09188 -0.89965 D40 1.19113 0.00022 0.00000 -0.09598 -0.09584 1.09529 D41 -1.18960 0.00006 0.00000 -0.08905 -0.08885 -1.27845 D42 0.98733 0.00011 0.00000 -0.09086 -0.09094 0.89639 D43 2.98623 0.00017 0.00000 -0.09531 -0.09489 2.89134 D44 -0.99097 0.00002 0.00000 -0.06280 -0.06320 -1.05417 D45 3.05043 0.00005 0.00000 -0.05595 -0.05589 2.99455 D46 0.99826 0.00130 0.00000 -0.03727 -0.03746 0.96080 D47 -3.09705 -0.00057 0.00000 -0.07878 -0.07938 3.10676 D48 0.94436 -0.00054 0.00000 -0.07194 -0.07206 0.87229 D49 -1.10781 0.00072 0.00000 -0.05325 -0.05364 -1.16145 D50 1.13315 -0.00041 0.00000 -0.06240 -0.06366 1.06950 D51 -1.10863 -0.00038 0.00000 -0.05555 -0.05634 -1.16497 D52 3.12239 0.00088 0.00000 -0.03687 -0.03792 3.08447 D53 -0.03381 0.00011 0.00000 0.15588 0.15601 0.12220 D54 -2.20600 0.00013 0.00000 0.16663 0.16694 -2.03905 D55 2.05695 0.00020 0.00000 0.17166 0.17138 2.22833 D56 2.13005 0.00009 0.00000 0.16446 0.16432 2.29437 D57 -0.04214 0.00011 0.00000 0.17522 0.17526 0.13312 D58 -2.06238 0.00018 0.00000 0.18024 0.17970 -1.88268 D59 -2.13513 0.00015 0.00000 0.16808 0.16855 -1.96658 D60 1.97587 0.00016 0.00000 0.17884 0.17948 2.15535 D61 -0.04438 0.00023 0.00000 0.18387 0.18392 0.13955 D62 -0.00740 -0.00028 0.00000 0.07581 0.07598 0.06859 D63 -1.77904 -0.00022 0.00000 0.04001 0.04083 -1.73821 D64 1.91318 0.00002 0.00000 0.06815 0.06867 1.98186 D65 1.76337 -0.00002 0.00000 0.03857 0.03797 1.80134 D66 -0.00827 0.00005 0.00000 0.00277 0.00282 -0.00545 D67 -2.59924 0.00028 0.00000 0.03091 0.03066 -2.56857 D68 -1.92991 0.00011 0.00000 0.05226 0.05187 -1.87804 D69 2.58163 0.00017 0.00000 0.01646 0.01672 2.59835 D70 -0.00933 0.00041 0.00000 0.04460 0.04456 0.03523 D71 -2.12486 -0.00099 0.00000 -0.04585 -0.04518 -2.17004 D72 -0.16295 -0.00026 0.00000 -0.02073 -0.02094 -0.18389 D73 2.48906 0.00010 0.00000 -0.00471 -0.00506 2.48400 D74 2.16286 -0.00047 0.00000 -0.06118 -0.06188 2.10098 D75 0.17637 -0.00017 0.00000 -0.04715 -0.04689 0.12948 D76 -2.48210 0.00025 0.00000 -0.01705 -0.01658 -2.49868 D77 -1.81419 0.00019 0.00000 -0.00842 -0.00842 -1.82261 D78 2.34605 0.00019 0.00000 -0.00239 -0.00240 2.34365 D79 0.27037 0.00027 0.00000 -0.00808 -0.00810 0.26227 D80 1.80870 0.00037 0.00000 0.03661 0.03665 1.84535 D81 -2.35613 0.00031 0.00000 0.04043 0.04045 -2.31567 D82 -0.27508 -0.00002 0.00000 0.03312 0.03322 -0.24186 Item Value Threshold Converged? Maximum Force 0.003554 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.304255 0.001800 NO RMS Displacement 0.063930 0.001200 NO Predicted change in Energy=-8.788020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172749 0.846433 -0.120620 2 6 0 -1.548082 1.512525 -1.276608 3 6 0 -1.610628 -1.221294 -1.267749 4 6 0 -1.215784 -0.561960 -0.108376 5 1 0 -0.642394 1.374637 0.666797 6 1 0 -1.382691 2.586307 -1.334272 7 1 0 -1.509024 -2.303273 -1.327656 8 1 0 -0.732045 -1.113868 0.692455 9 6 0 -2.655584 0.951685 -2.138361 10 1 0 -2.620562 1.387576 -3.144216 11 1 0 -3.611264 1.281023 -1.709936 12 6 0 -2.628469 -0.605015 -2.207531 13 1 0 -2.444374 -0.952737 -3.232708 14 1 0 -3.621300 -0.994275 -1.946841 15 6 0 0.171904 -0.567284 -2.575869 16 6 0 0.146753 0.816833 -2.632762 17 6 0 2.077261 0.188768 -1.660573 18 1 0 -0.196716 -1.258018 -3.320961 19 1 0 -0.244460 1.420380 -3.439900 20 1 0 2.951611 0.157563 -2.334287 21 1 0 2.401981 0.241269 -0.616707 22 8 0 1.278330 -0.976648 -1.845974 23 8 0 1.271685 1.312344 -1.972886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385952 0.000000 3 C 2.404815 2.734548 0.000000 4 C 1.409103 2.403887 1.390959 0.000000 5 H 1.086417 2.148513 3.379171 2.163348 0.000000 6 H 2.131711 1.087974 3.814998 3.382641 2.453663 7 H 3.389788 3.816339 1.088389 2.145881 4.272694 8 H 2.167507 3.382464 2.150778 1.086249 2.490251 9 C 2.506223 1.511197 2.563540 2.912899 3.478610 10 H 3.395753 2.157263 3.368576 3.871746 4.293849 11 H 2.942983 2.120869 3.234141 3.420512 3.804183 12 C 2.929337 2.553003 1.516242 2.530609 4.015629 13 H 3.813021 3.272183 2.151353 3.379880 4.885687 14 H 3.566328 3.321369 2.134364 3.058326 4.617004 15 C 3.136070 2.995335 2.305716 2.830941 3.866396 16 C 2.837749 2.279387 3.017551 3.182782 3.438166 17 C 3.656029 3.878515 3.967759 3.717130 3.770870 18 H 3.952663 3.698848 2.493226 3.441468 4.799137 19 H 3.494103 2.527401 3.682811 3.996523 4.126185 20 H 4.731301 4.816829 4.883930 4.779077 4.837835 21 H 3.659374 4.201733 4.320182 3.740562 3.492868 22 O 3.508313 3.809037 2.956395 3.067868 3.941033 23 O 3.102132 2.911350 3.901828 3.630002 3.261212 6 7 8 9 10 6 H 0.000000 7 H 4.891216 0.000000 8 H 4.268753 2.469662 0.000000 9 C 2.222342 3.544939 3.997503 0.000000 10 H 2.499036 4.261194 4.954166 1.096801 0.000000 11 H 2.609871 4.172856 4.449369 1.097878 1.746426 12 C 3.535404 2.216172 3.502181 1.558472 2.201786 13 H 4.154042 2.515561 4.285433 2.206588 2.348604 14 H 4.266987 2.560972 3.915097 2.180837 2.847525 15 C 3.728735 2.719782 3.434795 3.239347 3.455772 16 C 2.675129 3.765629 3.944231 2.848809 2.871475 17 C 4.222077 4.379788 3.889190 4.817691 5.070295 18 H 4.486904 2.605375 4.051526 3.511035 3.592414 19 H 2.662447 4.463887 4.872013 2.779784 2.394654 20 H 5.068037 5.192907 4.934270 5.666538 5.763509 21 H 4.509750 4.719757 3.656831 5.329079 5.738316 22 O 4.476329 3.130164 3.240996 4.390858 4.740922 23 O 3.012727 4.606663 4.123769 3.947264 4.065374 11 12 13 14 15 11 H 0.000000 12 C 2.184176 0.000000 13 H 2.944512 1.098084 0.000000 14 H 2.287620 1.097814 1.743655 0.000000 15 C 4.298655 2.824745 2.724871 3.868643 0.000000 16 C 3.897406 3.147115 3.194567 4.236606 1.385514 17 C 5.792649 4.803452 4.921365 5.827104 2.244943 18 H 4.549865 2.753101 2.270012 3.699398 1.080813 19 H 3.787818 3.362211 3.242567 4.411670 2.206970 20 H 6.687548 5.633373 5.581808 6.684311 2.882800 21 H 6.199625 5.343440 5.635270 6.290926 3.076576 22 O 5.387366 3.941054 3.972672 4.900700 1.387265 23 O 4.890124 4.352301 4.530655 5.409480 2.259670 16 17 18 19 20 16 C 0.000000 17 C 2.250884 0.000000 18 H 2.212826 3.165605 0.000000 19 H 1.081105 3.173841 2.681463 0.000000 20 H 2.896714 1.104243 3.590175 3.609980 0.000000 21 H 3.079254 1.094466 4.039069 4.045290 1.805320 22 O 2.261874 1.425083 2.104879 3.256567 2.079604 23 O 1.395148 1.417362 3.252732 2.112462 2.070334 21 22 23 21 H 0.000000 22 O 2.063253 0.000000 23 O 2.064944 2.292517 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 -0.791349 0.619319 1.501658 2 6 0 -1.055720 1.349890 0.353949 3 6 0 -1.141748 -1.379585 0.211410 4 6 0 -0.847128 -0.787096 1.434898 5 1 0 -0.329458 1.098562 2.360311 6 1 0 -0.876812 2.422954 0.368615 7 1 0 -1.044257 -2.458185 0.103205 8 1 0 -0.441932 -1.386480 2.245139 9 6 0 -2.086000 0.849533 -0.631892 10 1 0 -1.957107 1.336989 -1.605928 11 1 0 -3.073504 1.168515 -0.273533 12 6 0 -2.065846 -0.701633 -0.781271 13 1 0 -1.793328 -0.997595 -1.803000 14 1 0 -3.081312 -1.090931 -0.631369 15 6 0 0.756511 -0.681459 -0.895641 16 6 0 0.748189 0.703949 -0.880668 17 6 0 2.578222 0.000542 0.225080 18 1 0 0.450530 -1.327336 -1.706427 19 1 0 0.436142 1.354012 -1.686170 20 1 0 3.509263 -0.006832 -0.368602 21 1 0 2.808287 -0.005949 1.295072 22 8 0 1.789423 -1.142973 -0.092770 23 8 0 1.813415 1.149413 -0.097537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9485402 1.0002811 0.9291523 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1806326638 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 -0.028598 0.001971 0.004254 Ang= -3.32 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=329173426. 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) = -500.508122042 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976978 -0.000229279 0.000251481 2 6 0.002224938 0.000127893 0.001335286 3 6 0.001518694 0.004679200 0.003191363 4 6 -0.002207276 -0.002655513 -0.005606848 5 1 -0.000032080 0.000164964 0.000007222 6 1 -0.000473730 0.000177307 -0.000554170 7 1 0.000447926 0.000173897 0.000573560 8 1 -0.000067533 0.000059063 0.000062952 9 6 -0.000304999 -0.001463981 -0.001012588 10 1 0.000182459 -0.000025202 -0.000133429 11 1 -0.000241878 -0.000510374 -0.000038943 12 6 -0.000628412 -0.000228013 0.000654275 13 1 -0.000362991 0.000242609 -0.000190305 14 1 -0.000018060 0.000114424 0.000123398 15 6 -0.002941948 -0.002046553 -0.001053839 16 6 0.000315642 -0.001104021 0.001817130 17 6 0.001114393 -0.001808791 0.000564942 18 1 0.000112247 0.000340776 -0.000366065 19 1 0.000266521 0.000407495 0.000134455 20 1 0.000099506 -0.000506149 0.000008017 21 1 0.000052314 0.000295528 -0.000156322 22 8 0.001719058 0.002279982 0.000237956 23 8 -0.001751770 0.001514740 0.000150471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606848 RMS 0.001369416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005354328 RMS 0.000610538 Search for a saddle point. Step number 36 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 20 21 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04858 0.00046 0.00153 0.00339 0.00604 Eigenvalues --- 0.01333 0.01653 0.01766 0.01823 0.02227 Eigenvalues --- 0.02257 0.02661 0.02819 0.03080 0.03191 Eigenvalues --- 0.03760 0.03940 0.03984 0.04109 0.04285 Eigenvalues --- 0.04544 0.05415 0.05515 0.05691 0.06423 Eigenvalues --- 0.06690 0.07126 0.07743 0.07832 0.08569 Eigenvalues --- 0.09603 0.09744 0.10013 0.10479 0.10667 Eigenvalues --- 0.10867 0.11879 0.14232 0.17082 0.18082 Eigenvalues --- 0.20528 0.21322 0.22907 0.23861 0.25187 Eigenvalues --- 0.26639 0.31042 0.31292 0.31408 0.31420 Eigenvalues --- 0.31494 0.31669 0.32068 0.32336 0.32472 Eigenvalues --- 0.33042 0.34625 0.35407 0.36173 0.37487 Eigenvalues --- 0.37866 0.38592 0.53270 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D69 1 0.63546 0.57508 -0.13770 0.13297 0.12031 D67 D76 D73 D2 D31 1 -0.11966 -0.11478 0.11046 -0.11041 0.10787 RFO step: Lambda0=2.683813314D-05 Lambda=-4.59946771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03203723 RMS(Int)= 0.00058183 Iteration 2 RMS(Cart)= 0.00075620 RMS(Int)= 0.00016004 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61907 -0.00087 0.00000 -0.00482 -0.00483 2.61424 R2 2.66282 -0.00023 0.00000 0.00246 0.00248 2.66530 R3 2.05303 0.00007 0.00000 -0.00016 -0.00016 2.05287 R4 2.05597 0.00013 0.00000 0.00038 0.00038 2.05636 R5 2.85575 0.00141 0.00000 0.00691 0.00690 2.86265 R6 4.30742 -0.00130 0.00000 0.01464 0.01458 4.32200 R7 2.62853 -0.00535 0.00000 -0.01522 -0.01519 2.61334 R8 2.05676 -0.00016 0.00000 -0.00019 -0.00019 2.05657 R9 2.86528 -0.00034 0.00000 -0.00361 -0.00354 2.86175 R10 4.35717 -0.00053 0.00000 0.00207 0.00207 4.35924 R11 2.05271 -0.00001 0.00000 0.00023 0.00023 2.05294 R12 2.07265 0.00012 0.00000 0.00084 0.00084 2.07349 R13 2.07469 0.00004 0.00000 -0.00004 -0.00004 2.07465 R14 2.94509 -0.00133 0.00000 -0.00401 -0.00394 2.94115 R15 2.07508 0.00004 0.00000 -0.00063 -0.00063 2.07444 R16 2.07457 0.00001 0.00000 -0.00001 -0.00001 2.07456 R17 2.61824 -0.00032 0.00000 -0.00181 -0.00202 2.61623 R18 2.04244 0.00000 0.00000 -0.00010 -0.00010 2.04234 R19 2.62155 0.00129 0.00000 0.00815 0.00817 2.62972 R20 2.04299 0.00003 0.00000 -0.00003 -0.00003 2.04297 R21 2.63645 -0.00001 0.00000 -0.00248 -0.00257 2.63388 R22 2.08672 0.00009 0.00000 0.00071 0.00071 2.08743 R23 2.06824 -0.00012 0.00000 -0.00092 -0.00092 2.06732 R24 2.69302 -0.00093 0.00000 -0.00706 -0.00694 2.68608 R25 2.67843 0.00148 0.00000 0.00611 0.00616 2.68459 A1 2.07070 -0.00103 0.00000 -0.00334 -0.00351 2.06718 A2 2.09794 0.00034 0.00000 0.00004 0.00012 2.09806 A3 2.08812 0.00070 0.00000 0.00260 0.00266 2.09078 A4 2.06846 0.00056 0.00000 0.00824 0.00824 2.07670 A5 2.08948 -0.00039 0.00000 0.00891 0.00858 2.09805 A6 1.71954 -0.00036 0.00000 -0.01377 -0.01366 1.70588 A7 2.03473 -0.00015 0.00000 -0.00911 -0.00894 2.02579 A8 1.72811 -0.00002 0.00000 0.00407 0.00414 1.73224 A9 1.66330 0.00033 0.00000 -0.00823 -0.00837 1.65493 A10 2.08358 -0.00058 0.00000 -0.00722 -0.00721 2.07636 A11 2.11123 0.00060 0.00000 -0.00127 -0.00154 2.10969 A12 1.69005 -0.00024 0.00000 0.00306 0.00314 1.69319 A13 2.01818 -0.00009 0.00000 0.00505 0.00528 2.02346 A14 1.75034 -0.00020 0.00000 -0.00888 -0.00886 1.74148 A15 1.62286 0.00068 0.00000 0.01476 0.01458 1.63744 A16 2.06599 0.00139 0.00000 0.00454 0.00441 2.07040 A17 2.09513 -0.00078 0.00000 -0.00478 -0.00473 2.09040 A18 2.09448 -0.00058 0.00000 0.00036 0.00042 2.09490 A19 1.93058 0.00004 0.00000 -0.00527 -0.00504 1.92554 A20 1.87978 0.00022 0.00000 0.00219 0.00247 1.88225 A21 1.96412 0.00000 0.00000 0.00599 0.00516 1.96928 A22 1.84050 0.00010 0.00000 -0.00012 -0.00024 1.84026 A23 1.93447 0.00007 0.00000 0.00172 0.00203 1.93650 A24 1.90933 -0.00043 0.00000 -0.00495 -0.00478 1.90455 A25 1.97160 -0.00054 0.00000 -0.00224 -0.00298 1.96862 A26 1.91496 0.00041 0.00000 0.00656 0.00683 1.92179 A27 1.89209 0.00022 0.00000 -0.00398 -0.00380 1.88830 A28 1.93977 -0.00007 0.00000 -0.00277 -0.00255 1.93721 A29 1.90488 0.00010 0.00000 0.00045 0.00065 1.90553 A30 1.83489 -0.00009 0.00000 0.00220 0.00209 1.83698 A31 1.86777 -0.00045 0.00000 -0.00369 -0.00417 1.86360 A32 1.51694 0.00035 0.00000 0.01980 0.01993 1.53687 A33 1.80738 0.00060 0.00000 -0.01211 -0.01187 1.79552 A34 2.21924 0.00023 0.00000 0.00112 0.00105 2.22029 A35 1.90802 -0.00092 0.00000 -0.00656 -0.00662 1.90141 A36 2.03324 0.00052 0.00000 0.00283 0.00293 2.03617 A37 1.86917 0.00009 0.00000 0.00424 0.00389 1.87307 A38 1.57554 -0.00009 0.00000 -0.02068 -0.02048 1.55506 A39 1.78210 -0.00031 0.00000 -0.00094 -0.00078 1.78131 A40 2.20798 -0.00002 0.00000 0.00639 0.00627 2.21425 A41 1.89732 0.00056 0.00000 0.00416 0.00415 1.90146 A42 2.03378 -0.00042 0.00000 -0.00036 -0.00041 2.03337 A43 1.92659 -0.00008 0.00000 0.00119 0.00119 1.92778 A44 1.91922 -0.00021 0.00000 -0.00131 -0.00129 1.91794 A45 1.91559 0.00066 0.00000 0.00273 0.00278 1.91837 A46 1.90672 0.00045 0.00000 0.00557 0.00562 1.91234 A47 1.91853 -0.00006 0.00000 -0.00443 -0.00440 1.91413 A48 1.87651 -0.00078 0.00000 -0.00388 -0.00403 1.87248 A49 1.84862 0.00104 0.00000 0.00174 0.00148 1.85009 A50 1.85558 0.00007 0.00000 -0.00505 -0.00551 1.85007 D1 -2.99354 -0.00022 0.00000 0.00182 0.00199 -2.99156 D2 0.60713 -0.00024 0.00000 -0.01498 -0.01508 0.59205 D3 -1.15797 -0.00030 0.00000 0.00080 0.00102 -1.15696 D4 -0.09777 -0.00005 0.00000 -0.00103 -0.00093 -0.09870 D5 -2.78028 -0.00007 0.00000 -0.01783 -0.01800 -2.79828 D6 1.73780 -0.00013 0.00000 -0.00205 -0.00191 1.73590 D7 0.02017 -0.00004 0.00000 -0.01245 -0.01245 0.00773 D8 2.91166 0.00003 0.00000 -0.01186 -0.01190 2.89976 D9 -2.87702 -0.00015 0.00000 -0.00925 -0.00918 -2.88620 D10 0.01447 -0.00009 0.00000 -0.00866 -0.00863 0.00584 D11 -2.82605 0.00023 0.00000 0.05569 0.05584 -2.77021 D12 1.45411 -0.00004 0.00000 0.05737 0.05739 1.51150 D13 -0.65173 0.00036 0.00000 0.05837 0.05848 -0.59325 D14 0.76602 0.00004 0.00000 0.03489 0.03502 0.80104 D15 -1.23701 -0.00023 0.00000 0.03656 0.03657 -1.20044 D16 2.94034 0.00016 0.00000 0.03756 0.03766 2.97800 D17 -1.02900 -0.00008 0.00000 0.03656 0.03656 -0.99244 D18 -3.03202 -0.00035 0.00000 0.03823 0.03811 -2.99392 D19 1.14532 0.00004 0.00000 0.03924 0.03920 1.18452 D20 0.93298 -0.00005 0.00000 0.04087 0.04095 0.97393 D21 -3.10569 -0.00009 0.00000 0.04059 0.04059 -3.06509 D22 -1.05937 -0.00058 0.00000 0.03507 0.03522 -1.02415 D23 3.04188 0.00043 0.00000 0.04682 0.04693 3.08880 D24 -0.99679 0.00040 0.00000 0.04655 0.04657 -0.95022 D25 1.04952 -0.00010 0.00000 0.04103 0.04120 1.09072 D26 -1.18154 0.00034 0.00000 0.03633 0.03658 -1.14496 D27 1.06298 0.00031 0.00000 0.03605 0.03623 1.09921 D28 3.10929 -0.00018 0.00000 0.03054 0.03085 3.14015 D29 2.98347 -0.00019 0.00000 0.00032 0.00029 2.98375 D30 0.09189 -0.00023 0.00000 0.00049 0.00050 0.09238 D31 -0.56895 -0.00041 0.00000 -0.00813 -0.00806 -0.57701 D32 2.82265 -0.00045 0.00000 -0.00796 -0.00785 2.81480 D33 1.13526 0.00036 0.00000 0.01099 0.01084 1.14610 D34 -1.75632 0.00032 0.00000 0.01116 0.01105 -1.74527 D35 0.46338 0.00024 0.00000 0.05126 0.05125 0.51463 D36 2.63822 0.00007 0.00000 0.05100 0.05094 2.68916 D37 -1.65002 0.00030 0.00000 0.05490 0.05495 -1.59507 D38 -3.07449 -0.00010 0.00000 0.04043 0.04041 -3.03409 D39 -0.89965 -0.00026 0.00000 0.04017 0.04010 -0.85955 D40 1.09529 -0.00003 0.00000 0.04407 0.04411 1.13940 D41 -1.27845 0.00001 0.00000 0.03874 0.03878 -1.23967 D42 0.89639 -0.00016 0.00000 0.03848 0.03847 0.93487 D43 2.89134 0.00007 0.00000 0.04238 0.04248 2.93382 D44 -1.05417 -0.00004 0.00000 0.03605 0.03599 -1.01818 D45 2.99455 -0.00033 0.00000 0.02864 0.02863 3.02317 D46 0.96080 -0.00099 0.00000 0.02165 0.02163 0.98243 D47 3.10676 0.00069 0.00000 0.04497 0.04487 -3.13156 D48 0.87229 0.00040 0.00000 0.03756 0.03750 0.90979 D49 -1.16145 -0.00026 0.00000 0.03057 0.03051 -1.13095 D50 1.06950 0.00065 0.00000 0.03772 0.03749 1.10699 D51 -1.16497 0.00036 0.00000 0.03031 0.03013 -1.13484 D52 3.08447 -0.00030 0.00000 0.02333 0.02313 3.10761 D53 0.12220 -0.00014 0.00000 -0.07119 -0.07114 0.05106 D54 -2.03905 -0.00023 0.00000 -0.07603 -0.07596 -2.11502 D55 2.22833 -0.00014 0.00000 -0.07739 -0.07743 2.15090 D56 2.29437 -0.00003 0.00000 -0.07234 -0.07235 2.22202 D57 0.13312 -0.00012 0.00000 -0.07718 -0.07717 0.05595 D58 -1.88268 -0.00003 0.00000 -0.07854 -0.07864 -1.96133 D59 -1.96658 -0.00013 0.00000 -0.07443 -0.07431 -2.04090 D60 2.15535 -0.00021 0.00000 -0.07927 -0.07913 2.07621 D61 0.13955 -0.00012 0.00000 -0.08063 -0.08061 0.05894 D62 0.06859 -0.00011 0.00000 -0.04296 -0.04288 0.02570 D63 -1.73821 -0.00006 0.00000 -0.02199 -0.02177 -1.75998 D64 1.98186 -0.00017 0.00000 -0.04020 -0.04008 1.94178 D65 1.80134 0.00010 0.00000 -0.01922 -0.01934 1.78200 D66 -0.00545 0.00015 0.00000 0.00176 0.00177 -0.00368 D67 -2.56857 0.00003 0.00000 -0.01645 -0.01653 -2.58510 D68 -1.87804 -0.00015 0.00000 -0.02404 -0.02413 -1.90217 D69 2.59835 -0.00010 0.00000 -0.00306 -0.00301 2.59534 D70 0.03523 -0.00021 0.00000 -0.02127 -0.02132 0.01391 D71 -2.17004 0.00056 0.00000 0.00812 0.00829 -2.16175 D72 -0.18389 -0.00004 0.00000 -0.00476 -0.00482 -0.18871 D73 2.48400 -0.00030 0.00000 -0.00919 -0.00928 2.47472 D74 2.10098 0.00033 0.00000 0.04320 0.04292 2.14390 D75 0.12948 0.00016 0.00000 0.03731 0.03735 0.16683 D76 -2.49868 -0.00005 0.00000 0.01882 0.01888 -2.47980 D77 -1.82261 -0.00016 0.00000 0.02771 0.02775 -1.79486 D78 2.34365 -0.00022 0.00000 0.02351 0.02350 2.36715 D79 0.26227 0.00005 0.00000 0.02795 0.02798 0.29024 D80 1.84535 -0.00041 0.00000 -0.04230 -0.04230 1.80305 D81 -2.31567 -0.00012 0.00000 -0.04190 -0.04187 -2.35754 D82 -0.24186 -0.00007 0.00000 -0.03997 -0.03993 -0.28179 Item Value Threshold Converged? Maximum Force 0.005354 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.132661 0.001800 NO RMS Displacement 0.031955 0.001200 NO Predicted change in Energy=-2.472306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184969 0.854823 -0.121020 2 6 0 -1.567330 1.516969 -1.273907 3 6 0 -1.599951 -1.214639 -1.268083 4 6 0 -1.206823 -0.555421 -0.117711 5 1 0 -0.662928 1.388414 0.668201 6 1 0 -1.420950 2.593410 -1.336975 7 1 0 -1.478481 -2.294668 -1.324296 8 1 0 -0.705995 -1.100808 0.677227 9 6 0 -2.651154 0.939424 -2.160773 10 1 0 -2.572718 1.350263 -3.175173 11 1 0 -3.619657 1.287538 -1.778533 12 6 0 -2.643421 -0.616701 -2.188386 13 1 0 -2.504061 -0.991227 -3.210816 14 1 0 -3.628439 -0.987837 -1.876640 15 6 0 0.169680 -0.551922 -2.591179 16 6 0 0.158724 0.832365 -2.609161 17 6 0 2.083511 0.165866 -1.658678 18 1 0 -0.200985 -1.218502 -3.356898 19 1 0 -0.221212 1.467812 -3.396952 20 1 0 2.942047 0.154777 -2.353645 21 1 0 2.431340 0.185799 -0.621659 22 8 0 1.276837 -0.985559 -1.868216 23 8 0 1.270338 1.302795 -1.912268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383397 0.000000 3 C 2.402215 2.731809 0.000000 4 C 1.410418 2.400324 1.382922 0.000000 5 H 1.086331 2.146218 3.376846 2.166096 0.000000 6 H 2.134694 1.088178 3.812876 3.383430 2.459135 7 H 3.384275 3.813005 1.088291 2.134157 4.266176 8 H 2.165897 3.376622 2.143908 1.086371 2.489611 9 C 2.513453 1.514847 2.557716 2.914576 3.486793 10 H 3.391041 2.157175 3.340956 3.852969 4.291884 11 H 2.976962 2.125872 3.255866 3.460723 3.839132 12 C 2.926853 2.558669 1.514371 2.520965 4.012845 13 H 3.833372 3.304561 2.154423 3.382314 4.909096 14 H 3.528193 3.299319 2.129916 3.024076 4.573515 15 C 3.148919 3.005448 2.306810 2.830692 3.883516 16 C 2.827872 2.287104 3.013578 3.161960 3.424237 17 C 3.677229 3.911798 3.953005 3.704204 3.801567 18 H 3.967091 3.699803 2.514014 3.455968 4.817760 19 H 3.469340 2.514313 3.691686 3.977226 4.089852 20 H 4.744148 4.832792 4.866569 4.766225 4.863050 21 H 3.711594 4.264599 4.316295 3.746946 3.561533 22 O 3.535561 3.834727 2.947634 3.068852 3.978925 23 O 3.072097 2.916459 3.871822 3.579068 3.225471 6 7 8 9 10 6 H 0.000000 7 H 4.888433 0.000000 8 H 4.267953 2.455224 0.000000 9 C 2.219845 3.540368 4.000054 0.000000 10 H 2.500191 4.231858 4.932888 1.097246 0.000000 11 H 2.595109 4.197996 4.497153 1.097857 1.746602 12 C 3.538947 2.217952 3.492810 1.556389 2.201747 13 H 4.187365 2.511918 4.285081 2.202643 2.342767 14 H 4.241412 2.575890 3.882740 2.179485 2.875316 15 C 3.741155 2.712673 3.427909 3.219699 3.388229 16 C 2.686095 3.756282 3.909634 2.847442 2.837140 17 C 4.275244 4.342099 3.852565 4.823643 5.038156 18 H 4.483199 2.630893 4.067315 3.477166 3.500955 19 H 2.636257 4.475811 4.840636 2.777040 2.364865 20 H 5.100617 5.157558 4.906210 5.651262 5.702344 21 H 4.598740 4.683281 3.631162 5.363634 5.737334 22 O 4.513235 3.098611 3.228650 4.384091 4.688632 23 O 3.039685 4.565463 4.048294 3.946123 4.045524 11 12 13 14 15 11 H 0.000000 12 C 2.178794 0.000000 13 H 2.913547 1.097749 0.000000 14 H 2.277507 1.097810 1.744781 0.000000 15 C 4.289881 2.842530 2.779537 3.889253 0.000000 16 C 3.895291 3.182587 3.282971 4.265246 1.384447 17 C 5.813660 4.820466 4.979338 5.831372 2.246670 18 H 4.523139 2.773640 2.318869 3.740562 1.080762 19 H 3.768450 3.416566 3.360494 4.466627 2.209386 20 H 6.683552 5.640917 5.631000 6.686134 2.870865 21 H 6.258335 5.371392 5.696254 6.298676 3.088422 22 O 5.399136 3.950568 4.012206 4.905283 1.391587 23 O 4.891848 4.367862 4.603786 5.407983 2.261049 16 17 18 19 20 16 C 0.000000 17 C 2.247764 0.000000 18 H 2.212364 3.165335 0.000000 19 H 1.081092 3.166766 2.686688 0.000000 20 H 2.875987 1.104621 3.573662 3.580329 0.000000 21 H 3.087555 1.093979 4.047559 4.047449 1.805978 22 O 2.259209 1.421411 2.110544 3.255797 2.075797 23 O 1.393790 1.420621 3.257098 2.110981 2.075420 21 22 23 21 H 0.000000 22 O 2.063701 0.000000 23 O 2.064286 2.288787 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 -0.799410 0.680030 1.476690 2 6 0 -1.079896 1.362106 0.306268 3 6 0 -1.121824 -1.369071 0.265133 4 6 0 -0.826077 -0.729974 1.455327 5 1 0 -0.344833 1.198636 2.316048 6 1 0 -0.925153 2.438721 0.273313 7 1 0 -0.999534 -2.448627 0.202024 8 1 0 -0.396650 -1.290190 2.281130 9 6 0 -2.086023 0.803700 -0.678949 10 1 0 -1.920024 1.230176 -1.676201 11 1 0 -3.082452 1.150207 -0.375054 12 6 0 -2.081051 -0.751811 -0.730955 13 1 0 -1.856232 -1.110749 -1.743710 14 1 0 -3.090273 -1.123266 -0.510322 15 6 0 0.756349 -0.693705 -0.891465 16 6 0 0.751491 0.690729 -0.887934 17 6 0 2.586022 0.000355 0.212213 18 1 0 0.450156 -1.346356 -1.696660 19 1 0 0.442201 1.340319 -1.694861 20 1 0 3.500655 -0.003712 -0.407155 21 1 0 2.844213 0.002259 1.275286 22 8 0 1.796396 -1.143858 -0.083889 23 8 0 1.801158 1.144912 -0.091337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548795 0.9993207 0.9276359 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2589110189 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.016588 -0.001088 -0.002488 Ang= 1.93 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=329173426. 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) = -500.508362422 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000227292 -0.000054032 0.000119795 2 6 -0.000138384 -0.000053275 -0.000230687 3 6 0.000084871 0.000039315 -0.000158151 4 6 0.000095100 -0.000033788 0.000147789 5 1 -0.000046228 0.000008318 0.000017297 6 1 -0.000064417 0.000018930 -0.000018206 7 1 0.000014268 0.000005642 -0.000019853 8 1 -0.000057767 -0.000010524 0.000034599 9 6 0.000055015 0.000272822 0.000081297 10 1 0.000060899 0.000013466 0.000021670 11 1 0.000022559 0.000130591 -0.000105933 12 6 0.000078216 -0.000243469 -0.000050191 13 1 -0.000037994 -0.000105674 0.000027582 14 1 0.000043892 -0.000033167 0.000037400 15 6 -0.000132843 0.000357174 0.000061493 16 6 0.000065030 -0.000248546 0.000019780 17 6 -0.000066870 -0.000038406 -0.000156662 18 1 -0.000048582 0.000033552 -0.000024086 19 1 0.000034205 0.000019260 0.000014571 20 1 0.000038423 0.000001244 -0.000004896 21 1 -0.000028221 -0.000001129 -0.000020095 22 8 -0.000018357 -0.000089943 0.000106481 23 8 -0.000180108 0.000011640 0.000099008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357174 RMS 0.000103701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288241 RMS 0.000058802 Search for a saddle point. Step number 37 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 14 15 21 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04904 -0.00062 0.00058 0.00349 0.00548 Eigenvalues --- 0.01333 0.01621 0.01764 0.01822 0.02228 Eigenvalues --- 0.02275 0.02658 0.02813 0.03076 0.03189 Eigenvalues --- 0.03763 0.03945 0.03990 0.04111 0.04285 Eigenvalues --- 0.04542 0.05422 0.05546 0.05688 0.06428 Eigenvalues --- 0.06689 0.07131 0.07742 0.07831 0.08603 Eigenvalues --- 0.09592 0.09743 0.10036 0.10472 0.10672 Eigenvalues --- 0.10874 0.11898 0.14229 0.17092 0.18091 Eigenvalues --- 0.20416 0.21370 0.22893 0.23836 0.25191 Eigenvalues --- 0.26576 0.31042 0.31296 0.31409 0.31422 Eigenvalues --- 0.31499 0.31668 0.32069 0.32349 0.32485 Eigenvalues --- 0.33109 0.34545 0.35711 0.36458 0.37496 Eigenvalues --- 0.37912 0.38735 0.53281 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D5 D76 1 0.60442 0.60431 0.13435 -0.13431 -0.12609 D69 D73 D67 D31 D2 1 0.12497 0.11588 -0.11451 0.11368 -0.10556 RFO step: Lambda0=4.908578193D-07 Lambda=-6.18693623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06872311 RMS(Int)= 0.00413121 Iteration 2 RMS(Cart)= 0.00531904 RMS(Int)= 0.00114234 Iteration 3 RMS(Cart)= 0.00002137 RMS(Int)= 0.00114222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 0.00024 0.00000 0.01019 0.01003 2.62428 R2 2.66530 0.00005 0.00000 -0.00584 -0.00618 2.65912 R3 2.05287 -0.00001 0.00000 0.00006 0.00006 2.05292 R4 2.05636 0.00001 0.00000 0.00073 0.00073 2.05709 R5 2.86265 -0.00017 0.00000 0.00026 0.00073 2.86338 R6 4.32200 -0.00013 0.00000 -0.06297 -0.06306 4.25894 R7 2.61334 0.00014 0.00000 0.01864 0.01847 2.63181 R8 2.05657 0.00000 0.00000 -0.00068 -0.00068 2.05589 R9 2.86175 -0.00009 0.00000 -0.00088 -0.00071 2.86104 R10 4.35924 -0.00017 0.00000 0.00996 0.00978 4.36902 R11 2.05294 0.00000 0.00000 0.00028 0.00028 2.05323 R12 2.07349 -0.00001 0.00000 0.00128 0.00128 2.07477 R13 2.07465 -0.00001 0.00000 -0.00060 -0.00060 2.07405 R14 2.94115 0.00029 0.00000 0.00250 0.00332 2.94447 R15 2.07444 0.00000 0.00000 -0.00104 -0.00104 2.07340 R16 2.07456 -0.00002 0.00000 0.00061 0.00061 2.07517 R17 2.61623 -0.00022 0.00000 0.00646 0.00604 2.62226 R18 2.04234 0.00001 0.00000 -0.00058 -0.00058 2.04176 R19 2.62972 -0.00001 0.00000 -0.00043 -0.00059 2.62913 R20 2.04297 -0.00001 0.00000 0.00019 0.00019 2.04316 R21 2.63388 -0.00014 0.00000 -0.00461 -0.00442 2.62946 R22 2.08743 0.00003 0.00000 -0.00243 -0.00243 2.08501 R23 2.06732 -0.00003 0.00000 0.00381 0.00381 2.07113 R24 2.68608 -0.00007 0.00000 0.00341 0.00325 2.68933 R25 2.68459 -0.00002 0.00000 0.00545 0.00553 2.69011 A1 2.06718 -0.00001 0.00000 0.00062 0.00041 2.06759 A2 2.09806 0.00001 0.00000 -0.00404 -0.00392 2.09414 A3 2.09078 0.00001 0.00000 0.00265 0.00269 2.09347 A4 2.07670 -0.00001 0.00000 -0.00885 -0.00922 2.06748 A5 2.09805 0.00008 0.00000 0.00571 0.00525 2.10331 A6 1.70588 0.00000 0.00000 0.01311 0.01346 1.71935 A7 2.02579 -0.00006 0.00000 -0.00557 -0.00491 2.02088 A8 1.73224 0.00003 0.00000 0.01367 0.01397 1.74621 A9 1.65493 -0.00006 0.00000 -0.00641 -0.00715 1.64779 A10 2.07636 -0.00002 0.00000 0.00360 0.00333 2.07970 A11 2.10969 0.00008 0.00000 -0.01215 -0.01267 2.09701 A12 1.69319 0.00004 0.00000 0.00632 0.00670 1.69989 A13 2.02346 -0.00005 0.00000 0.00377 0.00454 2.02800 A14 1.74148 0.00004 0.00000 0.00162 0.00187 1.74335 A15 1.63744 -0.00010 0.00000 0.00332 0.00254 1.63998 A16 2.07040 -0.00007 0.00000 -0.00302 -0.00329 2.06712 A17 2.09040 0.00003 0.00000 0.00471 0.00471 2.09511 A18 2.09490 0.00004 0.00000 0.00321 0.00323 2.09812 A19 1.92554 -0.00002 0.00000 -0.00425 -0.00380 1.92174 A20 1.88225 -0.00001 0.00000 0.00421 0.00461 1.88686 A21 1.96928 -0.00006 0.00000 0.00095 -0.00047 1.96882 A22 1.84026 -0.00004 0.00000 -0.00360 -0.00380 1.83646 A23 1.93650 0.00004 0.00000 -0.00298 -0.00254 1.93396 A24 1.90455 0.00008 0.00000 0.00575 0.00612 1.91067 A25 1.96862 0.00001 0.00000 0.00153 -0.00020 1.96843 A26 1.92179 -0.00005 0.00000 -0.00112 -0.00057 1.92122 A27 1.88830 -0.00003 0.00000 -0.00171 -0.00120 1.88710 A28 1.93721 0.00005 0.00000 -0.00088 -0.00031 1.93690 A29 1.90553 0.00004 0.00000 -0.00036 0.00010 1.90563 A30 1.83698 -0.00002 0.00000 0.00259 0.00233 1.83931 A31 1.86360 0.00007 0.00000 0.00247 0.00182 1.86541 A32 1.53687 0.00000 0.00000 0.00493 0.00512 1.54198 A33 1.79552 -0.00011 0.00000 -0.00402 -0.00252 1.79299 A34 2.22029 -0.00003 0.00000 -0.00357 -0.00334 2.21695 A35 1.90141 0.00006 0.00000 0.00745 0.00581 1.90722 A36 2.03617 -0.00001 0.00000 -0.00664 -0.00560 2.03057 A37 1.87307 0.00002 0.00000 0.00139 0.00041 1.87347 A38 1.55506 -0.00001 0.00000 -0.00673 -0.00658 1.54848 A39 1.78131 -0.00006 0.00000 0.04023 0.04189 1.82320 A40 2.21425 0.00000 0.00000 -0.00890 -0.00868 2.20556 A41 1.90146 0.00004 0.00000 0.00099 -0.00096 1.90051 A42 2.03337 -0.00002 0.00000 -0.00934 -0.00853 2.02483 A43 1.92778 0.00000 0.00000 -0.00889 -0.00899 1.91880 A44 1.91794 0.00003 0.00000 -0.00057 0.00092 1.91886 A45 1.91837 0.00001 0.00000 -0.00105 0.00065 1.91902 A46 1.91234 -0.00004 0.00000 -0.00106 0.00029 1.91263 A47 1.91413 -0.00003 0.00000 0.00057 0.00170 1.91583 A48 1.87248 0.00003 0.00000 0.01158 0.00581 1.87829 A49 1.85009 -0.00009 0.00000 0.02309 0.01514 1.86523 A50 1.85007 -0.00005 0.00000 0.02600 0.01891 1.86897 D1 -2.99156 0.00000 0.00000 -0.01001 -0.00977 -3.00133 D2 0.59205 -0.00001 0.00000 0.01343 0.01333 0.60538 D3 -1.15696 0.00003 0.00000 0.01155 0.01213 -1.14483 D4 -0.09870 0.00002 0.00000 -0.01311 -0.01302 -0.11172 D5 -2.79828 0.00001 0.00000 0.01033 0.01008 -2.78819 D6 1.73590 0.00005 0.00000 0.00845 0.00888 1.74477 D7 0.00773 0.00001 0.00000 -0.03771 -0.03763 -0.02991 D8 2.89976 0.00002 0.00000 -0.01540 -0.01551 2.88425 D9 -2.88620 -0.00001 0.00000 -0.03365 -0.03342 -2.91961 D10 0.00584 0.00000 0.00000 -0.01134 -0.01129 -0.00546 D11 -2.77021 0.00003 0.00000 0.06498 0.06514 -2.70507 D12 1.51150 0.00009 0.00000 0.06915 0.06910 1.58060 D13 -0.59325 0.00003 0.00000 0.05850 0.05856 -0.53469 D14 0.80104 0.00000 0.00000 0.08868 0.08880 0.88984 D15 -1.20044 0.00006 0.00000 0.09284 0.09276 -1.10768 D16 2.97800 0.00000 0.00000 0.08219 0.08222 3.06022 D17 -0.99244 0.00001 0.00000 0.07765 0.07769 -0.91475 D18 -2.99392 0.00007 0.00000 0.08182 0.08165 -2.91227 D19 1.18452 0.00001 0.00000 0.07117 0.07111 1.25563 D20 0.97393 0.00003 0.00000 0.05110 0.05095 1.02488 D21 -3.06509 0.00004 0.00000 0.03927 0.03923 -3.02587 D22 -1.02415 0.00001 0.00000 0.03178 0.03283 -0.99132 D23 3.08880 0.00003 0.00000 0.04895 0.04888 3.13768 D24 -0.95022 0.00004 0.00000 0.03712 0.03715 -0.91307 D25 1.09072 0.00001 0.00000 0.02963 0.03076 1.12148 D26 -1.14496 -0.00004 0.00000 0.04422 0.04465 -1.10030 D27 1.09921 -0.00003 0.00000 0.03239 0.03293 1.13214 D28 3.14015 -0.00006 0.00000 0.02490 0.02653 -3.11650 D29 2.98375 0.00001 0.00000 0.00431 0.00413 2.98789 D30 0.09238 -0.00001 0.00000 -0.01827 -0.01825 0.07413 D31 -0.57701 0.00001 0.00000 -0.00767 -0.00747 -0.58448 D32 2.81480 0.00000 0.00000 -0.03026 -0.02985 2.78495 D33 1.14610 -0.00006 0.00000 -0.00243 -0.00312 1.14298 D34 -1.74527 -0.00008 0.00000 -0.02501 -0.02550 -1.77078 D35 0.51463 0.00002 0.00000 0.07877 0.07862 0.59324 D36 2.68916 0.00005 0.00000 0.07789 0.07763 2.76680 D37 -1.59507 -0.00001 0.00000 0.07943 0.07943 -1.51563 D38 -3.03409 0.00003 0.00000 0.06724 0.06723 -2.96686 D39 -0.85955 0.00006 0.00000 0.06636 0.06624 -0.79331 D40 1.13940 0.00000 0.00000 0.06790 0.06805 1.20745 D41 -1.23967 0.00002 0.00000 0.07144 0.07148 -1.16819 D42 0.93487 0.00005 0.00000 0.07056 0.07050 1.00537 D43 2.93382 -0.00001 0.00000 0.07210 0.07230 3.00612 D44 -1.01818 -0.00001 0.00000 0.05727 0.05740 -0.96078 D45 3.02317 0.00001 0.00000 0.05882 0.05874 3.08192 D46 0.98243 0.00003 0.00000 0.06478 0.06348 1.04591 D47 -3.13156 -0.00001 0.00000 0.05137 0.05157 -3.07999 D48 0.90979 0.00001 0.00000 0.05292 0.05291 0.96270 D49 -1.13095 0.00003 0.00000 0.05888 0.05765 -1.07330 D50 1.10699 0.00006 0.00000 0.04648 0.04600 1.15300 D51 -1.13484 0.00008 0.00000 0.04803 0.04735 -1.08749 D52 3.10761 0.00010 0.00000 0.05399 0.05208 -3.12350 D53 0.05106 -0.00001 0.00000 -0.09681 -0.09681 -0.04575 D54 -2.11502 0.00001 0.00000 -0.09580 -0.09567 -2.21069 D55 2.15090 -0.00002 0.00000 -0.09824 -0.09838 2.05252 D56 2.22202 -0.00004 0.00000 -0.10401 -0.10411 2.11791 D57 0.05595 -0.00002 0.00000 -0.10300 -0.10298 -0.04703 D58 -1.96133 -0.00005 0.00000 -0.10543 -0.10568 -2.06701 D59 -2.04090 -0.00002 0.00000 -0.10667 -0.10655 -2.14745 D60 2.07621 0.00001 0.00000 -0.10566 -0.10542 1.97079 D61 0.05894 -0.00003 0.00000 -0.10809 -0.10812 -0.04918 D62 0.02570 -0.00004 0.00000 -0.05964 -0.05979 -0.03409 D63 -1.75998 -0.00005 0.00000 -0.04748 -0.04722 -1.80720 D64 1.94178 -0.00009 0.00000 -0.01222 -0.01162 1.93016 D65 1.78200 0.00000 0.00000 -0.05262 -0.05297 1.72903 D66 -0.00368 0.00000 0.00000 -0.04046 -0.04040 -0.04408 D67 -2.58510 -0.00004 0.00000 -0.00520 -0.00480 -2.58991 D68 -1.90217 0.00003 0.00000 -0.05956 -0.06039 -1.96256 D69 2.59534 0.00002 0.00000 -0.04740 -0.04782 2.54752 D70 0.01391 -0.00002 0.00000 -0.01214 -0.01222 0.00169 D71 -2.16175 -0.00006 0.00000 0.12845 0.12971 -2.03204 D72 -0.18871 -0.00001 0.00000 0.13229 0.13286 -0.05585 D73 2.47472 0.00000 0.00000 0.12665 0.12663 2.60135 D74 2.14390 0.00005 0.00000 -0.09255 -0.09347 2.05043 D75 0.16683 0.00004 0.00000 -0.11322 -0.11361 0.05322 D76 -2.47980 0.00000 0.00000 -0.08179 -0.08177 -2.56157 D77 -1.79486 -0.00002 0.00000 -0.20839 -0.20728 -2.00214 D78 2.36715 -0.00001 0.00000 -0.19632 -0.19691 2.17024 D79 0.29024 0.00003 0.00000 -0.20312 -0.20250 0.08774 D80 1.80305 0.00000 0.00000 0.20056 0.19978 2.00283 D81 -2.35754 -0.00001 0.00000 0.18921 0.19014 -2.16740 D82 -0.28179 -0.00006 0.00000 0.19499 0.19484 -0.08695 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.367627 0.001800 NO RMS Displacement 0.068995 0.001200 NO Predicted change in Energy=-2.209336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165115 0.857760 -0.127323 2 6 0 -1.555111 1.511370 -1.288875 3 6 0 -1.563433 -1.221013 -1.270177 4 6 0 -1.150965 -0.549305 -0.122016 5 1 0 -0.661593 1.408143 0.662439 6 1 0 -1.440319 2.592697 -1.339107 7 1 0 -1.422436 -2.297893 -1.333772 8 1 0 -0.632618 -1.085075 0.668424 9 6 0 -2.627585 0.920168 -2.181182 10 1 0 -2.504242 1.282285 -3.210301 11 1 0 -3.598839 1.311566 -1.852441 12 6 0 -2.654940 -0.637244 -2.141965 13 1 0 -2.593518 -1.056770 -3.153928 14 1 0 -3.623349 -0.971305 -1.746383 15 6 0 0.144995 -0.514301 -2.658381 16 6 0 0.148495 0.872778 -2.619002 17 6 0 2.048567 0.139904 -1.629519 18 1 0 -0.268212 -1.142045 -3.434641 19 1 0 -0.231125 1.536826 -3.383138 20 1 0 3.005717 0.151191 -2.178235 21 1 0 2.236801 0.106511 -0.550325 22 8 0 1.281268 -0.994884 -2.015283 23 8 0 1.290960 1.301605 -1.950411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388707 0.000000 3 C 2.405425 2.732460 0.000000 4 C 1.407146 2.402349 1.392694 0.000000 5 H 1.086361 2.148641 3.385377 2.164823 0.000000 6 H 2.134049 1.088563 3.816319 3.381895 2.452706 7 H 3.388197 3.811837 1.087932 2.144670 4.277668 8 H 2.165958 3.379873 2.154778 1.086521 2.493394 9 C 2.522112 1.515233 2.558711 2.929151 3.491335 10 H 3.387955 2.155274 3.303892 3.837133 4.290607 11 H 3.017447 2.129402 3.300888 3.528357 3.867992 12 C 2.917772 2.560064 1.513997 2.519894 4.002714 13 H 3.855658 3.339469 2.153269 3.395728 4.936880 14 H 3.465508 3.263525 2.128939 2.988199 4.498466 15 C 3.163098 2.978128 2.311986 2.848489 3.920997 16 C 2.816781 2.253732 3.022248 3.153705 3.422091 17 C 3.619345 3.870846 3.876566 3.603412 3.769146 18 H 3.967619 3.647058 2.523635 3.479092 4.841928 19 H 3.454533 2.477807 3.720930 3.979066 4.070449 20 H 4.701204 4.841714 4.856402 4.690068 4.806092 21 H 3.509463 4.110679 4.089288 3.477140 3.400842 22 O 3.602980 3.854092 2.949345 3.114283 4.088941 23 O 3.090785 2.929463 3.869609 3.568178 3.263556 6 7 8 9 10 6 H 0.000000 7 H 4.890626 0.000000 8 H 4.267150 2.470532 0.000000 9 C 2.217216 3.539266 4.015115 0.000000 10 H 2.520016 4.184417 4.914456 1.097920 0.000000 11 H 2.562034 4.246639 4.571336 1.097541 1.744358 12 C 3.542938 2.220359 3.491221 1.558146 2.201964 13 H 4.235806 2.494952 4.296080 2.203560 2.341437 14 H 4.199239 2.602710 3.845609 2.181344 2.911035 15 C 3.729228 2.718940 3.463827 3.157946 3.248199 16 C 2.668441 3.764677 3.905188 2.810792 2.748516 17 C 4.274676 4.251845 3.737629 4.772791 4.952976 18 H 4.439977 2.661178 4.119609 3.374985 3.305682 19 H 2.599054 4.508236 4.842594 2.750998 2.293846 20 H 5.141237 5.130270 4.782186 5.685545 5.718757 21 H 4.508270 4.448029 3.337483 5.194610 5.561960 22 O 4.553568 3.077711 3.297480 4.355924 4.576423 23 O 3.082288 4.549632 4.031711 3.943824 3.998907 11 12 13 14 15 11 H 0.000000 12 C 2.184635 0.000000 13 H 2.883323 1.097198 0.000000 14 H 2.285464 1.098134 1.746149 0.000000 15 C 4.242596 2.849813 2.835365 3.903973 0.000000 16 C 3.850020 3.219779 3.395282 4.288229 1.387642 17 C 5.771973 4.794740 5.030388 5.780923 2.260559 18 H 4.429067 2.760852 2.343741 3.759828 1.080455 19 H 3.706113 3.484533 3.515705 4.525138 2.207682 20 H 6.713625 5.715415 5.810557 6.737284 2.976096 21 H 6.099373 5.197654 5.609273 6.077301 3.033967 22 O 5.400154 3.954451 4.039098 4.912039 1.391276 23 O 4.890791 4.400676 4.701017 5.418319 2.260966 16 17 18 19 20 16 C 0.000000 17 C 2.264167 0.000000 18 H 2.213238 3.204579 0.000000 19 H 1.081191 3.197430 2.679622 0.000000 20 H 2.979712 1.103337 3.737596 3.721413 0.000000 21 H 3.037698 1.095995 4.019112 4.020110 1.800922 22 O 2.266233 1.423133 2.106448 3.250832 2.076960 23 O 1.391450 1.423547 3.256590 2.103516 2.077437 21 22 23 21 H 0.000000 22 O 2.066934 0.000000 23 O 2.069565 2.297425 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 -0.799483 0.710324 1.470786 2 6 0 -1.074243 1.364040 0.276772 3 6 0 -1.098640 -1.368231 0.297677 4 6 0 -0.793285 -0.696785 1.478996 5 1 0 -0.370166 1.259401 2.304082 6 1 0 -0.949534 2.444683 0.236425 7 1 0 -0.957907 -2.445920 0.248942 8 1 0 -0.354975 -1.233920 2.315595 9 6 0 -2.060444 0.776890 -0.712467 10 1 0 -1.838258 1.136705 -1.725678 11 1 0 -3.056406 1.173786 -0.477670 12 6 0 -2.099565 -0.780296 -0.674263 13 1 0 -1.944749 -1.201768 -1.675380 14 1 0 -3.102835 -1.108754 -0.371839 15 6 0 0.737308 -0.672521 -0.923208 16 6 0 0.744341 0.714584 -0.885237 17 6 0 2.538250 -0.026402 0.280647 18 1 0 0.396213 -1.299398 -1.734418 19 1 0 0.442315 1.379328 -1.682652 20 1 0 3.543126 -0.020903 -0.174927 21 1 0 2.623216 -0.059011 1.372856 22 8 0 1.805004 -1.157871 -0.174803 23 8 0 1.820560 1.138640 -0.111892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9379191 1.0046066 0.9348476 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3256554811 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005731 -0.000656 0.000478 Ang= 0.66 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=329173426. 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) = -500.508116927 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0094 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 -0.000007498 -0.000392450 -0.000146040 2 6 0.001439816 -0.000928016 0.000018217 3 6 0.003887342 0.004679252 0.003024507 4 6 -0.002561191 -0.002524122 -0.004713982 5 1 0.000024710 -0.000016492 0.000102337 6 1 0.000189469 -0.000081719 -0.000566856 7 1 0.000014048 -0.000005928 0.000262908 8 1 0.000103137 -0.000062237 -0.000085386 9 6 -0.000298659 -0.000165380 -0.000297181 10 1 -0.000060888 0.000248337 0.000048877 11 1 -0.000194130 -0.000547975 0.000144719 12 6 -0.000207697 0.000334725 0.000259256 13 1 -0.000267557 0.000184886 -0.000136647 14 1 0.000037723 0.000025517 0.000054890 15 6 -0.001334355 -0.001339327 0.003021804 16 6 -0.001061657 -0.000253211 0.001630333 17 6 -0.000099967 0.000105271 -0.000251694 18 1 0.001167119 0.000019946 -0.000435743 19 1 0.000674886 -0.000072745 -0.000435093 20 1 -0.000672502 0.000027504 -0.000271918 21 1 -0.000093695 0.000224343 -0.000031305 22 8 -0.000776624 0.000714737 -0.001284957 23 8 0.000098168 -0.000174914 0.000088954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713982 RMS 0.001251717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005530095 RMS 0.000570868 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 22 29 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04703 0.00013 0.00058 0.00439 0.00485 Eigenvalues --- 0.01338 0.01630 0.01765 0.01841 0.02244 Eigenvalues --- 0.02283 0.02670 0.02884 0.03079 0.03197 Eigenvalues --- 0.03761 0.03944 0.04024 0.04126 0.04297 Eigenvalues --- 0.04571 0.05370 0.05566 0.05685 0.06430 Eigenvalues --- 0.06690 0.07141 0.07759 0.07846 0.08601 Eigenvalues --- 0.09654 0.09749 0.10082 0.10499 0.10709 Eigenvalues --- 0.10908 0.11941 0.14312 0.17211 0.18163 Eigenvalues --- 0.21006 0.21388 0.23208 0.24117 0.25217 Eigenvalues --- 0.27119 0.31042 0.31300 0.31411 0.31424 Eigenvalues --- 0.31524 0.31684 0.32070 0.32356 0.32505 Eigenvalues --- 0.33118 0.34971 0.35827 0.36759 0.37544 Eigenvalues --- 0.38071 0.39153 0.53341 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D5 D32 1 0.62127 0.60339 0.13482 -0.13073 0.12683 D76 D31 D2 D13 D35 1 -0.12116 0.11037 -0.10870 0.10476 -0.10224 RFO step: Lambda0=1.223834850D-04 Lambda=-4.15945000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04156029 RMS(Int)= 0.00194675 Iteration 2 RMS(Cart)= 0.00235816 RMS(Int)= 0.00059266 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00059265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62428 -0.00066 0.00000 -0.01060 -0.01066 2.61361 R2 2.65912 -0.00044 0.00000 0.00664 0.00647 2.66559 R3 2.05292 0.00008 0.00000 0.00004 0.00004 2.05296 R4 2.05709 -0.00003 0.00000 -0.00050 -0.00050 2.05658 R5 2.86338 -0.00002 0.00000 -0.00138 -0.00116 2.86221 R6 4.25894 -0.00143 0.00000 0.07860 0.07849 4.33743 R7 2.63181 -0.00553 0.00000 -0.01873 -0.01883 2.61298 R8 2.05589 -0.00001 0.00000 0.00046 0.00046 2.05635 R9 2.86104 0.00022 0.00000 0.00094 0.00105 2.86209 R10 4.36902 -0.00178 0.00000 -0.02109 -0.02113 4.34789 R11 2.05323 0.00002 0.00000 -0.00017 -0.00017 2.05306 R12 2.07477 0.00003 0.00000 -0.00050 -0.00050 2.07427 R13 2.07405 0.00002 0.00000 0.00043 0.00043 2.07449 R14 2.94447 -0.00111 0.00000 -0.00341 -0.00299 2.94148 R15 2.07340 0.00004 0.00000 0.00029 0.00029 2.07370 R16 2.07517 -0.00002 0.00000 -0.00047 -0.00047 2.07470 R17 2.62226 -0.00027 0.00000 -0.00712 -0.00721 2.61505 R18 2.04176 -0.00014 0.00000 0.00061 0.00061 2.04237 R19 2.62913 -0.00163 0.00000 0.00188 0.00198 2.63111 R20 2.04316 0.00003 0.00000 -0.00062 -0.00062 2.04254 R21 2.62946 -0.00049 0.00000 0.00064 0.00065 2.63011 R22 2.08501 -0.00045 0.00000 0.00147 0.00147 2.08648 R23 2.07113 -0.00005 0.00000 -0.00297 -0.00297 2.06816 R24 2.68933 -0.00034 0.00000 -0.00321 -0.00332 2.68601 R25 2.69011 -0.00091 0.00000 -0.00357 -0.00372 2.68639 A1 2.06759 -0.00050 0.00000 0.00112 0.00123 2.06882 A2 2.09414 0.00033 0.00000 0.00188 0.00183 2.09597 A3 2.09347 0.00017 0.00000 -0.00245 -0.00253 2.09093 A4 2.06748 0.00050 0.00000 0.00903 0.00867 2.07615 A5 2.10331 -0.00025 0.00000 0.00362 0.00336 2.10667 A6 1.71935 -0.00044 0.00000 -0.01899 -0.01883 1.70052 A7 2.02088 -0.00027 0.00000 0.00206 0.00209 2.02298 A8 1.74621 -0.00017 0.00000 -0.00795 -0.00784 1.73838 A9 1.64779 0.00062 0.00000 -0.00561 -0.00582 1.64197 A10 2.07970 -0.00031 0.00000 -0.00227 -0.00237 2.07732 A11 2.09701 0.00028 0.00000 0.00457 0.00442 2.10144 A12 1.69989 0.00016 0.00000 0.00214 0.00228 1.70217 A13 2.02800 -0.00011 0.00000 -0.00259 -0.00234 2.02566 A14 1.74335 -0.00024 0.00000 -0.00840 -0.00838 1.73497 A15 1.63998 0.00046 0.00000 0.00709 0.00687 1.64685 A16 2.06712 0.00084 0.00000 0.00164 0.00168 2.06879 A17 2.09511 -0.00034 0.00000 -0.00427 -0.00437 2.09074 A18 2.09812 -0.00051 0.00000 -0.00083 -0.00092 2.09720 A19 1.92174 0.00007 0.00000 0.00058 0.00057 1.92231 A20 1.88686 0.00040 0.00000 -0.00019 -0.00018 1.88668 A21 1.96882 -0.00052 0.00000 0.00015 0.00011 1.96893 A22 1.83646 -0.00003 0.00000 0.00135 0.00135 1.83781 A23 1.93396 0.00028 0.00000 0.00345 0.00351 1.93747 A24 1.91067 -0.00017 0.00000 -0.00542 -0.00547 1.90520 A25 1.96843 -0.00008 0.00000 0.00103 0.00089 1.96932 A26 1.92122 0.00030 0.00000 0.00340 0.00345 1.92467 A27 1.88710 -0.00006 0.00000 -0.00367 -0.00364 1.88346 A28 1.93690 -0.00019 0.00000 -0.00013 -0.00005 1.93685 A29 1.90563 0.00006 0.00000 -0.00065 -0.00066 1.90498 A30 1.83931 -0.00003 0.00000 -0.00022 -0.00024 1.83907 A31 1.86541 -0.00024 0.00000 0.00192 0.00185 1.86727 A32 1.54198 0.00054 0.00000 0.00443 0.00437 1.54636 A33 1.79299 0.00027 0.00000 -0.00583 -0.00515 1.78785 A34 2.21695 -0.00003 0.00000 0.00043 0.00061 2.21755 A35 1.90722 0.00005 0.00000 -0.00287 -0.00379 1.90342 A36 2.03057 -0.00033 0.00000 0.00193 0.00245 2.03302 A37 1.87347 -0.00010 0.00000 -0.00382 -0.00394 1.86953 A38 1.54848 0.00022 0.00000 -0.00676 -0.00673 1.54175 A39 1.82320 0.00015 0.00000 -0.02761 -0.02691 1.79629 A40 2.20556 0.00005 0.00000 0.01068 0.01076 2.21632 A41 1.90051 0.00010 0.00000 0.00332 0.00207 1.90258 A42 2.02483 -0.00032 0.00000 0.00728 0.00748 2.03232 A43 1.91880 0.00033 0.00000 0.00782 0.00777 1.92656 A44 1.91886 -0.00023 0.00000 -0.00252 -0.00179 1.91707 A45 1.91902 -0.00029 0.00000 -0.00251 -0.00166 1.91736 A46 1.91263 0.00014 0.00000 0.00032 0.00121 1.91384 A47 1.91583 -0.00020 0.00000 -0.00348 -0.00271 1.91312 A48 1.87829 0.00025 0.00000 0.00017 -0.00310 1.87519 A49 1.86523 -0.00001 0.00000 -0.00648 -0.01044 1.85479 A50 1.86897 -0.00038 0.00000 -0.00972 -0.01379 1.85518 D1 -3.00133 0.00009 0.00000 0.01428 0.01449 -2.98684 D2 0.60538 0.00018 0.00000 -0.02144 -0.02145 0.58393 D3 -1.14483 -0.00021 0.00000 -0.00382 -0.00361 -1.14844 D4 -0.11172 0.00009 0.00000 0.01634 0.01647 -0.09525 D5 -2.78819 0.00018 0.00000 -0.01938 -0.01947 -2.80767 D6 1.74477 -0.00021 0.00000 -0.00176 -0.00163 1.74314 D7 -0.02991 0.00012 0.00000 0.02178 0.02180 -0.00811 D8 2.88425 0.00000 0.00000 0.00467 0.00464 2.88889 D9 -2.91961 0.00009 0.00000 0.01908 0.01918 -2.90043 D10 -0.00546 -0.00002 0.00000 0.00198 0.00203 -0.00343 D11 -2.70507 -0.00001 0.00000 -0.00522 -0.00519 -2.71026 D12 1.58060 -0.00023 0.00000 -0.00701 -0.00700 1.57361 D13 -0.53469 0.00003 0.00000 -0.00016 -0.00007 -0.53476 D14 0.88984 -0.00011 0.00000 -0.04179 -0.04175 0.84809 D15 -1.10768 -0.00034 0.00000 -0.04359 -0.04356 -1.15123 D16 3.06022 -0.00008 0.00000 -0.03673 -0.03663 3.02358 D17 -0.91475 -0.00019 0.00000 -0.03035 -0.03032 -0.94507 D18 -2.91227 -0.00041 0.00000 -0.03214 -0.03213 -2.94439 D19 1.25563 -0.00015 0.00000 -0.02528 -0.02520 1.23042 D20 1.02488 -0.00038 0.00000 -0.01549 -0.01558 1.00930 D21 -3.02587 -0.00027 0.00000 -0.00745 -0.00744 -3.03330 D22 -0.99132 -0.00052 0.00000 -0.00464 -0.00397 -0.99529 D23 3.13768 -0.00003 0.00000 -0.01385 -0.01397 3.12371 D24 -0.91307 0.00009 0.00000 -0.00581 -0.00583 -0.91890 D25 1.12148 -0.00016 0.00000 -0.00300 -0.00236 1.11912 D26 -1.10030 -0.00019 0.00000 -0.01448 -0.01452 -1.11483 D27 1.13214 -0.00007 0.00000 -0.00643 -0.00638 1.12575 D28 -3.11650 -0.00032 0.00000 -0.00362 -0.00291 -3.11942 D29 2.98789 0.00000 0.00000 0.00030 0.00022 2.98811 D30 0.07413 0.00009 0.00000 0.01789 0.01790 0.09203 D31 -0.58448 -0.00042 0.00000 -0.00110 -0.00111 -0.58559 D32 2.78495 -0.00033 0.00000 0.01650 0.01657 2.80153 D33 1.14298 0.00028 0.00000 0.00957 0.00941 1.15238 D34 -1.77078 0.00037 0.00000 0.02717 0.02709 -1.74369 D35 0.59324 0.00036 0.00000 -0.01978 -0.01983 0.57342 D36 2.76680 0.00029 0.00000 -0.01661 -0.01660 2.75019 D37 -1.51563 0.00038 0.00000 -0.01710 -0.01708 -1.53271 D38 -2.96686 -0.00009 0.00000 -0.02112 -0.02119 -2.98805 D39 -0.79331 -0.00017 0.00000 -0.01796 -0.01797 -0.81127 D40 1.20745 -0.00008 0.00000 -0.01845 -0.01844 1.18901 D41 -1.16819 -0.00015 0.00000 -0.02740 -0.02752 -1.19571 D42 1.00537 -0.00023 0.00000 -0.02424 -0.02430 0.98107 D43 3.00612 -0.00013 0.00000 -0.02473 -0.02477 2.98135 D44 -0.96078 -0.00026 0.00000 -0.02071 -0.02058 -0.98136 D45 3.08192 -0.00038 0.00000 -0.02317 -0.02322 3.05869 D46 1.04591 -0.00019 0.00000 -0.02573 -0.02635 1.01956 D47 -3.07999 0.00008 0.00000 -0.01677 -0.01659 -3.09658 D48 0.96270 -0.00003 0.00000 -0.01923 -0.01923 0.94348 D49 -1.07330 0.00016 0.00000 -0.02179 -0.02235 -1.09565 D50 1.15300 0.00013 0.00000 -0.01433 -0.01433 1.13866 D51 -1.08749 0.00002 0.00000 -0.01679 -0.01697 -1.10446 D52 -3.12350 0.00021 0.00000 -0.01935 -0.02010 3.13959 D53 -0.04575 0.00013 0.00000 0.01929 0.01931 -0.02643 D54 -2.21069 -0.00007 0.00000 0.01415 0.01414 -2.19655 D55 2.05252 0.00004 0.00000 0.01487 0.01485 2.06736 D56 2.11791 0.00005 0.00000 0.02279 0.02284 2.14076 D57 -0.04703 -0.00015 0.00000 0.01765 0.01767 -0.02936 D58 -2.06701 -0.00004 0.00000 0.01838 0.01837 -2.04863 D59 -2.14745 0.00007 0.00000 0.02320 0.02325 -2.12420 D60 1.97079 -0.00012 0.00000 0.01806 0.01808 1.98887 D61 -0.04918 -0.00001 0.00000 0.01879 0.01878 -0.03040 D62 -0.03409 -0.00013 0.00000 0.01837 0.01835 -0.01574 D63 -1.80720 -0.00036 0.00000 0.02544 0.02553 -1.78167 D64 1.93016 0.00004 0.00000 -0.01400 -0.01375 1.91641 D65 1.72903 0.00038 0.00000 0.02605 0.02601 1.75503 D66 -0.04408 0.00014 0.00000 0.03313 0.03318 -0.01090 D67 -2.58991 0.00054 0.00000 -0.00631 -0.00610 -2.59601 D68 -1.96256 -0.00034 0.00000 0.02546 0.02510 -1.93745 D69 2.54752 -0.00058 0.00000 0.03254 0.03228 2.57980 D70 0.00169 -0.00017 0.00000 -0.00690 -0.00700 -0.00531 D71 -2.03204 0.00027 0.00000 -0.08586 -0.08542 -2.11747 D72 -0.05585 0.00015 0.00000 -0.08762 -0.08726 -0.14311 D73 2.60135 -0.00039 0.00000 -0.08846 -0.08843 2.51292 D74 2.05043 0.00013 0.00000 0.08206 0.08164 2.13207 D75 0.05322 0.00013 0.00000 0.09858 0.09828 0.15149 D76 -2.56157 0.00037 0.00000 0.06224 0.06214 -2.49942 D77 -2.00214 0.00030 0.00000 0.15160 0.15217 -1.84997 D78 2.17024 -0.00005 0.00000 0.14332 0.14291 2.31315 D79 0.08774 -0.00003 0.00000 0.14722 0.14730 0.23504 D80 2.00283 -0.00034 0.00000 -0.15592 -0.15631 1.84652 D81 -2.16740 -0.00025 0.00000 -0.15006 -0.14947 -2.31687 D82 -0.08695 -0.00004 0.00000 -0.15153 -0.15136 -0.23830 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.279261 0.001800 NO RMS Displacement 0.041656 0.001200 NO Predicted change in Energy=-1.908996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191539 0.860710 -0.121020 2 6 0 -1.582355 1.519691 -1.272485 3 6 0 -1.576480 -1.212055 -1.270124 4 6 0 -1.183735 -0.549839 -0.121574 5 1 0 -0.682995 1.403153 0.671043 6 1 0 -1.453469 2.598714 -1.331544 7 1 0 -1.437779 -2.289589 -1.331844 8 1 0 -0.666424 -1.087072 0.668427 9 6 0 -2.641518 0.929073 -2.179904 10 1 0 -2.519005 1.310330 -3.201902 11 1 0 -3.620141 1.299479 -1.847946 12 6 0 -2.651600 -0.627358 -2.162381 13 1 0 -2.564109 -1.032178 -3.178574 14 1 0 -3.624396 -0.977023 -1.792581 15 6 0 0.159047 -0.531656 -2.618718 16 6 0 0.164017 0.852083 -2.603925 17 6 0 2.076254 0.142951 -1.650670 18 1 0 -0.229182 -1.173261 -3.396984 19 1 0 -0.211491 1.511962 -3.373223 20 1 0 2.960963 0.149770 -2.311215 21 1 0 2.384579 0.128870 -0.600673 22 8 0 1.275165 -0.997696 -1.929043 23 8 0 1.279593 1.293910 -1.898682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383064 0.000000 3 C 2.401036 2.731754 0.000000 4 C 1.410570 2.401344 1.382732 0.000000 5 H 1.086382 2.144699 3.377241 2.166370 0.000000 6 H 2.134159 1.088297 3.813249 3.383810 2.456288 7 H 3.383949 3.812485 1.088176 2.134484 4.268208 8 H 2.166293 3.376579 2.145181 1.086430 2.490281 9 C 2.519150 1.514617 2.558600 2.923874 3.491198 10 H 3.384695 2.154947 3.313992 3.838176 4.287103 11 H 3.012126 2.128901 3.289108 3.512323 3.870773 12 C 2.917752 2.558323 1.514555 2.515061 4.003332 13 H 3.849105 3.333024 2.156374 3.388707 4.928385 14 H 3.477092 3.267110 2.126538 2.988575 4.515143 15 C 3.162478 3.008796 2.300805 2.835335 3.908331 16 C 2.828856 2.295267 3.011481 3.153393 3.427320 17 C 3.678788 3.927322 3.914501 3.666827 3.819936 18 H 3.974306 3.687352 2.517985 3.468161 4.836599 19 H 3.458533 2.508471 3.702228 3.971084 4.073112 20 H 4.748227 4.857713 4.850445 4.739462 4.872705 21 H 3.681614 4.257027 4.235119 3.663747 3.556833 22 O 3.578722 3.864418 2.934621 3.084430 4.044615 23 O 3.074775 2.938341 3.851246 3.553239 3.235301 6 7 8 9 10 6 H 0.000000 7 H 4.888329 0.000000 8 H 4.266654 2.458072 0.000000 9 C 2.217854 3.539489 4.009841 0.000000 10 H 2.508694 4.198284 4.915184 1.097655 0.000000 11 H 2.578596 4.232077 4.555458 1.097770 1.745226 12 C 3.540247 2.219497 3.487941 1.556562 2.202911 13 H 4.222372 2.502022 4.289946 2.202236 2.343058 14 H 4.208488 2.591603 3.849450 2.179282 2.905177 15 C 3.749166 2.701153 3.434416 3.188958 3.302269 16 C 2.699247 3.748872 3.893359 2.838441 2.786786 17 C 4.311793 4.285712 3.796505 4.812011 4.988537 18 H 4.471322 2.640397 4.089765 3.423515 3.383721 19 H 2.625261 4.485845 4.826684 2.769260 2.322634 20 H 5.142401 5.124311 4.854480 5.657945 5.671884 21 H 4.622219 4.581918 3.521044 5.328785 5.675154 22 O 4.553747 3.063609 3.244165 4.372159 4.619836 23 O 3.081199 4.532867 4.005759 3.948076 4.015968 11 12 13 14 15 11 H 0.000000 12 C 2.179367 0.000000 13 H 2.884857 1.097353 0.000000 14 H 2.277178 1.097884 1.745917 0.000000 15 C 4.269591 2.849059 2.824808 3.898114 0.000000 16 C 3.884780 3.211137 3.365016 4.284387 1.383827 17 C 5.815960 4.817450 5.024777 5.811358 2.251198 18 H 4.473540 2.773150 2.349360 3.760332 1.080775 19 H 3.740390 3.463663 3.470641 4.510143 2.209740 20 H 6.696818 5.668062 5.716269 6.701163 2.899936 21 H 6.243611 5.326716 5.699396 6.225064 3.076003 22 O 5.408106 3.951086 4.037641 4.901505 1.392324 23 O 4.900000 4.383501 4.671494 5.405321 2.259816 16 17 18 19 20 16 C 0.000000 17 C 2.251269 0.000000 18 H 2.210331 3.177587 0.000000 19 H 1.080863 3.174139 2.685386 0.000000 20 H 2.898591 1.104117 3.620266 3.612186 0.000000 21 H 3.076841 1.094421 4.043099 4.042222 1.805162 22 O 2.260929 1.421376 2.109202 3.254871 2.074764 23 O 1.391794 1.421578 3.257030 2.108352 2.075149 21 22 23 21 H 0.000000 22 O 2.065071 0.000000 23 O 2.064737 2.291811 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 -0.815369 0.718074 1.461806 2 6 0 -1.104613 1.367252 0.275310 3 6 0 -1.093961 -1.364373 0.299577 4 6 0 -0.804961 -0.692414 1.472989 5 1 0 -0.379447 1.267831 2.291242 6 1 0 -0.973010 2.446113 0.219362 7 1 0 -0.948395 -2.441995 0.258735 8 1 0 -0.358146 -1.222291 2.309600 9 6 0 -2.078786 0.767055 -0.717069 10 1 0 -1.867569 1.140798 -1.727292 11 1 0 -3.083489 1.137524 -0.475356 12 6 0 -2.087517 -0.789217 -0.688308 13 1 0 -1.910256 -1.201570 -1.689670 14 1 0 -3.088423 -1.138491 -0.402749 15 6 0 0.752191 -0.689938 -0.896483 16 6 0 0.753305 0.693882 -0.892150 17 6 0 2.575596 -0.003134 0.231076 18 1 0 0.435087 -1.338445 -1.700820 19 1 0 0.445698 1.346917 -1.696631 20 1 0 3.514954 0.000862 -0.349154 21 1 0 2.790411 -0.008415 1.304195 22 8 0 1.804185 -1.147885 -0.107712 23 8 0 1.801725 1.143889 -0.095031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506765 0.9997577 0.9285643 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1881908329 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004386 0.000637 -0.002936 Ang= 0.61 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=329173426. 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) = -500.508349561 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.000103627 -0.000076880 0.000245876 2 6 -0.000170178 0.000110820 -0.000192378 3 6 -0.000092145 -0.000021206 -0.000385380 4 6 0.000192984 0.000067523 0.000335110 5 1 -0.000008660 -0.000003213 0.000006083 6 1 0.000030326 0.000000532 -0.000018966 7 1 -0.000062925 -0.000014574 0.000001231 8 1 -0.000005321 -0.000000113 0.000004243 9 6 0.000007326 0.000225396 0.000041574 10 1 -0.000042414 0.000039210 0.000013425 11 1 0.000031098 0.000061547 0.000000695 12 6 0.000061601 -0.000268035 0.000025496 13 1 0.000029181 -0.000025988 0.000009910 14 1 0.000008165 -0.000065595 -0.000072623 15 6 0.000176096 0.000220687 0.000249058 16 6 0.000134959 -0.000169811 -0.000286466 17 6 0.000147900 0.000064566 -0.000431848 18 1 0.000175847 -0.000008574 -0.000015621 19 1 -0.000030075 -0.000011650 0.000001677 20 1 0.000155179 -0.000007944 0.000017191 21 1 0.000046710 -0.000007306 -0.000032309 22 8 -0.000567227 -0.000050548 0.000196341 23 8 -0.000322055 -0.000058843 0.000287683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567227 RMS 0.000157753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354044 RMS 0.000070354 Search for a saddle point. Step number 39 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 12 14 15 21 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04356 0.00010 0.00055 0.00332 0.00435 Eigenvalues --- 0.01336 0.01611 0.01765 0.01833 0.02251 Eigenvalues --- 0.02286 0.02663 0.02866 0.03075 0.03182 Eigenvalues --- 0.03759 0.03945 0.04005 0.04118 0.04289 Eigenvalues --- 0.04578 0.05361 0.05583 0.05651 0.06432 Eigenvalues --- 0.06689 0.07148 0.07753 0.07838 0.08576 Eigenvalues --- 0.09634 0.09743 0.10065 0.10481 0.10692 Eigenvalues --- 0.10917 0.11910 0.14283 0.17210 0.18100 Eigenvalues --- 0.20591 0.21400 0.23101 0.23921 0.25201 Eigenvalues --- 0.26765 0.31042 0.31300 0.31410 0.31424 Eigenvalues --- 0.31510 0.31679 0.32070 0.32358 0.32501 Eigenvalues --- 0.33110 0.34705 0.35819 0.36850 0.37556 Eigenvalues --- 0.38150 0.39238 0.53325 Eigenvectors required to have negative eigenvalues: R10 R6 D5 D69 D32 1 0.62464 0.60001 -0.12990 0.12819 0.12444 D31 D13 D76 D67 D2 1 0.11328 0.10841 -0.10821 -0.10820 -0.10727 RFO step: Lambda0=5.884007163D-09 Lambda=-2.16702924D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05757934 RMS(Int)= 0.01381523 Iteration 2 RMS(Cart)= 0.01898664 RMS(Int)= 0.00215875 Iteration 3 RMS(Cart)= 0.00048389 RMS(Int)= 0.00211368 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00211368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 0.00030 0.00000 -0.00286 -0.00309 2.61052 R2 2.66559 0.00001 0.00000 0.00047 -0.00003 2.66557 R3 2.05296 0.00000 0.00000 -0.00032 -0.00032 2.05265 R4 2.05658 0.00001 0.00000 0.00014 0.00014 2.05672 R5 2.86221 -0.00005 0.00000 -0.00186 -0.00137 2.86084 R6 4.33743 0.00005 0.00000 -0.01008 -0.01028 4.32714 R7 2.61298 0.00035 0.00000 -0.00206 -0.00231 2.61068 R8 2.05635 0.00001 0.00000 -0.00002 -0.00002 2.05633 R9 2.86209 -0.00008 0.00000 0.00176 0.00224 2.86434 R10 4.34789 -0.00007 0.00000 -0.01017 -0.01041 4.33748 R11 2.05306 0.00000 0.00000 -0.00063 -0.00063 2.05242 R12 2.07427 0.00000 0.00000 -0.00004 -0.00004 2.07422 R13 2.07449 -0.00001 0.00000 -0.00002 -0.00002 2.07447 R14 2.94148 0.00028 0.00000 0.00227 0.00352 2.94500 R15 2.07370 0.00000 0.00000 0.00015 0.00015 2.07384 R16 2.07470 -0.00001 0.00000 -0.00003 -0.00003 2.07467 R17 2.61505 -0.00016 0.00000 -0.00030 -0.00067 2.61439 R18 2.04237 -0.00005 0.00000 0.00116 0.00116 2.04353 R19 2.63111 -0.00031 0.00000 0.00722 0.00729 2.63840 R20 2.04254 0.00000 0.00000 0.00036 0.00036 2.04290 R21 2.63011 -0.00011 0.00000 0.00545 0.00562 2.63573 R22 2.08648 0.00011 0.00000 0.00620 0.00620 2.09268 R23 2.06816 -0.00002 0.00000 -0.00522 -0.00522 2.06294 R24 2.68601 0.00009 0.00000 -0.00361 -0.00394 2.68208 R25 2.68639 0.00004 0.00000 -0.00463 -0.00493 2.68147 A1 2.06882 -0.00002 0.00000 0.00376 0.00411 2.07293 A2 2.09597 0.00002 0.00000 -0.00094 -0.00111 2.09487 A3 2.09093 0.00000 0.00000 -0.00215 -0.00238 2.08856 A4 2.07615 -0.00003 0.00000 -0.00554 -0.00595 2.07021 A5 2.10667 0.00006 0.00000 0.00192 0.00172 2.10838 A6 1.70052 -0.00001 0.00000 -0.00889 -0.00846 1.69206 A7 2.02298 -0.00002 0.00000 0.00649 0.00710 2.03008 A8 1.73838 0.00002 0.00000 -0.00111 -0.00099 1.73739 A9 1.64197 -0.00004 0.00000 0.00365 0.00297 1.64494 A10 2.07732 -0.00003 0.00000 0.00120 0.00083 2.07815 A11 2.10144 0.00007 0.00000 0.00233 0.00212 2.10355 A12 1.70217 -0.00001 0.00000 -0.00887 -0.00844 1.69373 A13 2.02566 -0.00005 0.00000 -0.00174 -0.00113 2.02453 A14 1.73497 0.00002 0.00000 0.00321 0.00338 1.73835 A15 1.64685 -0.00001 0.00000 0.00168 0.00100 1.64786 A16 2.06879 -0.00006 0.00000 -0.00174 -0.00140 2.06739 A17 2.09074 0.00003 0.00000 -0.00068 -0.00090 2.08984 A18 2.09720 0.00003 0.00000 0.00169 0.00153 2.09873 A19 1.92231 -0.00001 0.00000 0.00093 0.00097 1.92329 A20 1.88668 -0.00002 0.00000 -0.00018 -0.00013 1.88655 A21 1.96893 -0.00002 0.00000 -0.00149 -0.00165 1.96728 A22 1.83781 -0.00002 0.00000 -0.00139 -0.00141 1.83640 A23 1.93747 0.00001 0.00000 -0.00177 -0.00164 1.93583 A24 1.90520 0.00006 0.00000 0.00400 0.00396 1.90917 A25 1.96932 -0.00002 0.00000 0.00179 0.00163 1.97094 A26 1.92467 -0.00001 0.00000 -0.00358 -0.00353 1.92114 A27 1.88346 -0.00001 0.00000 0.00114 0.00118 1.88464 A28 1.93685 0.00003 0.00000 0.00021 0.00035 1.93720 A29 1.90498 0.00004 0.00000 0.00083 0.00078 1.90576 A30 1.83907 -0.00003 0.00000 -0.00046 -0.00048 1.83859 A31 1.86727 0.00005 0.00000 0.00151 0.00168 1.86894 A32 1.54636 0.00001 0.00000 -0.00121 -0.00146 1.54489 A33 1.78785 -0.00010 0.00000 -0.01877 -0.01635 1.77150 A34 2.21755 -0.00002 0.00000 0.00009 0.00085 2.21840 A35 1.90342 0.00010 0.00000 -0.00522 -0.00902 1.89440 A36 2.03302 -0.00008 0.00000 0.01493 0.01694 2.04996 A37 1.86953 0.00002 0.00000 0.00074 0.00088 1.87042 A38 1.54175 0.00001 0.00000 -0.00413 -0.00433 1.53742 A39 1.79629 -0.00008 0.00000 -0.02318 -0.02070 1.77559 A40 2.21632 0.00002 0.00000 0.00295 0.00365 2.21996 A41 1.90258 -0.00001 0.00000 -0.00741 -0.01126 1.89132 A42 2.03232 0.00001 0.00000 0.01893 0.02081 2.05313 A43 1.92656 -0.00008 0.00000 0.00555 0.00536 1.93193 A44 1.91707 0.00012 0.00000 0.00652 0.00913 1.92619 A45 1.91736 0.00013 0.00000 0.00548 0.00795 1.92532 A46 1.91384 -0.00004 0.00000 -0.00324 -0.00010 1.91374 A47 1.91312 -0.00003 0.00000 -0.00162 0.00164 1.91476 A48 1.87519 -0.00010 0.00000 -0.01319 -0.02496 1.85023 A49 1.85479 -0.00002 0.00000 -0.02731 -0.04136 1.81344 A50 1.85518 -0.00003 0.00000 -0.02541 -0.03944 1.81574 D1 -2.98684 0.00002 0.00000 0.00173 0.00194 -2.98490 D2 0.58393 0.00000 0.00000 -0.00737 -0.00735 0.57659 D3 -1.14844 0.00003 0.00000 -0.00659 -0.00598 -1.15442 D4 -0.09525 0.00001 0.00000 0.00442 0.00443 -0.09083 D5 -2.80767 -0.00001 0.00000 -0.00468 -0.00486 -2.81253 D6 1.74314 0.00003 0.00000 -0.00390 -0.00350 1.73965 D7 -0.00811 0.00000 0.00000 0.00538 0.00537 -0.00274 D8 2.88889 0.00000 0.00000 0.00233 0.00212 2.89102 D9 -2.90043 0.00001 0.00000 0.00252 0.00272 -2.89772 D10 -0.00343 0.00001 0.00000 -0.00053 -0.00053 -0.00396 D11 -2.71026 -0.00001 0.00000 0.00368 0.00371 -2.70655 D12 1.57361 0.00003 0.00000 0.00494 0.00494 1.57855 D13 -0.53476 -0.00002 0.00000 0.00097 0.00110 -0.53367 D14 0.84809 -0.00003 0.00000 -0.00237 -0.00235 0.84574 D15 -1.15123 0.00001 0.00000 -0.00111 -0.00112 -1.15235 D16 3.02358 -0.00004 0.00000 -0.00507 -0.00496 3.01862 D17 -0.94507 -0.00003 0.00000 -0.00418 -0.00409 -0.94917 D18 -2.94439 0.00001 0.00000 -0.00292 -0.00286 -2.94725 D19 1.23042 -0.00004 0.00000 -0.00688 -0.00671 1.22372 D20 1.00930 0.00000 0.00000 -0.00523 -0.00586 1.00344 D21 -3.03330 0.00003 0.00000 -0.00346 -0.00339 -3.03670 D22 -0.99529 0.00003 0.00000 0.01309 0.01537 -0.97992 D23 3.12371 -0.00002 0.00000 -0.01377 -0.01462 3.10909 D24 -0.91890 0.00000 0.00000 -0.01200 -0.01215 -0.93105 D25 1.11912 0.00001 0.00000 0.00455 0.00661 1.12573 D26 -1.11483 -0.00005 0.00000 -0.00646 -0.00681 -1.12163 D27 1.12575 -0.00003 0.00000 -0.00469 -0.00434 1.12142 D28 -3.11942 -0.00002 0.00000 0.01187 0.01442 -3.10499 D29 2.98811 0.00001 0.00000 0.00041 0.00015 2.98826 D30 0.09203 0.00001 0.00000 0.00382 0.00377 0.09581 D31 -0.58559 0.00000 0.00000 0.00464 0.00462 -0.58096 D32 2.80153 0.00000 0.00000 0.00804 0.00824 2.80977 D33 1.15238 -0.00001 0.00000 0.00170 0.00108 1.15346 D34 -1.74369 0.00000 0.00000 0.00510 0.00470 -1.73899 D35 0.57342 0.00000 0.00000 -0.01087 -0.01101 0.56241 D36 2.75019 0.00000 0.00000 -0.01201 -0.01205 2.73814 D37 -1.53271 -0.00004 0.00000 -0.01381 -0.01382 -1.54653 D38 -2.98805 -0.00001 0.00000 -0.00610 -0.00623 -2.99428 D39 -0.81127 0.00000 0.00000 -0.00724 -0.00727 -0.81855 D40 1.18901 -0.00004 0.00000 -0.00904 -0.00904 1.17996 D41 -1.19571 0.00000 0.00000 -0.00193 -0.00211 -1.19782 D42 0.98107 0.00001 0.00000 -0.00307 -0.00315 0.97792 D43 2.98135 -0.00003 0.00000 -0.00487 -0.00492 2.97643 D44 -0.98136 -0.00008 0.00000 -0.01027 -0.00961 -0.99097 D45 3.05869 -0.00007 0.00000 -0.01023 -0.01032 3.04837 D46 1.01956 0.00002 0.00000 -0.02371 -0.02603 0.99353 D47 -3.09658 -0.00005 0.00000 -0.00991 -0.00902 -3.10559 D48 0.94348 -0.00005 0.00000 -0.00988 -0.00973 0.93375 D49 -1.09565 0.00004 0.00000 -0.02335 -0.02544 -1.12110 D50 1.13866 0.00000 0.00000 -0.00906 -0.00867 1.13000 D51 -1.10446 0.00000 0.00000 -0.00902 -0.00938 -1.11385 D52 3.13959 0.00009 0.00000 -0.02250 -0.02510 3.11449 D53 -0.02643 0.00002 0.00000 0.00813 0.00813 -0.01830 D54 -2.19655 0.00003 0.00000 0.01134 0.01130 -2.18525 D55 2.06736 0.00003 0.00000 0.01129 0.01122 2.07858 D56 2.14076 0.00000 0.00000 0.00688 0.00693 2.14768 D57 -0.02936 0.00001 0.00000 0.01009 0.01009 -0.01927 D58 -2.04863 0.00001 0.00000 0.01003 0.01001 -2.03862 D59 -2.12420 0.00001 0.00000 0.00656 0.00663 -2.11757 D60 1.98887 0.00003 0.00000 0.00977 0.00979 1.99866 D61 -0.03040 0.00002 0.00000 0.00972 0.00971 -0.02069 D62 -0.01574 0.00004 0.00000 0.00754 0.00754 -0.00820 D63 -1.78167 0.00000 0.00000 0.01107 0.01091 -1.77076 D64 1.91641 -0.00004 0.00000 -0.02223 -0.02087 1.89554 D65 1.75503 0.00008 0.00000 0.00722 0.00737 1.76240 D66 -0.01090 0.00005 0.00000 0.01075 0.01074 -0.00016 D67 -2.59601 0.00000 0.00000 -0.02255 -0.02104 -2.61704 D68 -1.93745 0.00008 0.00000 0.03076 0.02951 -1.90795 D69 2.57980 0.00005 0.00000 0.03429 0.03288 2.61268 D70 -0.00531 0.00000 0.00000 0.00099 0.00110 -0.00421 D71 -2.11747 -0.00016 0.00000 -0.16203 -0.15995 -2.27741 D72 -0.14311 -0.00011 0.00000 -0.17117 -0.16894 -0.31205 D73 2.51292 -0.00009 0.00000 -0.15484 -0.15393 2.35899 D74 2.13207 0.00009 0.00000 0.15658 0.15460 2.28666 D75 0.15149 0.00011 0.00000 0.16972 0.16745 0.31894 D76 -2.49942 0.00007 0.00000 0.14496 0.14404 -2.35539 D77 -1.84997 -0.00001 0.00000 0.27304 0.27451 -1.57546 D78 2.31315 0.00004 0.00000 0.26406 0.26198 2.57513 D79 0.23504 0.00016 0.00000 0.27551 0.27436 0.50940 D80 1.84652 0.00000 0.00000 -0.27221 -0.27387 1.57265 D81 -2.31687 -0.00003 0.00000 -0.26287 -0.26098 -2.57785 D82 -0.23830 -0.00015 0.00000 -0.27535 -0.27449 -0.51279 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.473258 0.001800 NO RMS Displacement 0.074326 0.001200 NO Predicted change in Energy=-1.738447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235536 0.857976 -0.109210 2 6 0 -1.600547 1.519512 -1.265703 3 6 0 -1.598996 -1.214124 -1.262203 4 6 0 -1.232521 -0.552574 -0.106081 5 1 0 -0.742080 1.398422 0.693460 6 1 0 -1.461430 2.597808 -1.315410 7 1 0 -1.463409 -2.292257 -1.320036 8 1 0 -0.734002 -1.088491 0.696337 9 6 0 -2.637072 0.932777 -2.200167 10 1 0 -2.489180 1.315301 -3.218302 11 1 0 -3.622909 1.305225 -1.892782 12 6 0 -2.645697 -0.625573 -2.187133 13 1 0 -2.521821 -1.027923 -3.200603 14 1 0 -3.630179 -0.978253 -1.852885 15 6 0 0.176023 -0.535486 -2.549503 16 6 0 0.178005 0.847968 -2.542058 17 6 0 2.108703 0.147929 -1.704734 18 1 0 -0.183848 -1.183121 -3.337200 19 1 0 -0.179338 1.506209 -3.321610 20 1 0 2.827675 0.154765 -2.546968 21 1 0 2.635016 0.140242 -0.748356 22 8 0 1.258247 -0.985097 -1.790579 23 8 0 1.258297 1.281736 -1.773816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.398978 2.733638 0.000000 4 C 1.410556 2.402854 1.381511 0.000000 5 H 1.086214 2.142417 3.374066 2.164759 0.000000 6 H 2.129075 1.088369 3.814785 3.382275 2.447764 7 H 3.382602 3.814623 1.088164 2.133892 4.265630 8 H 2.165451 3.376712 2.144732 1.086095 2.486928 9 C 2.518332 1.513890 2.562530 2.926470 3.490114 10 H 3.383375 2.154997 3.319147 3.841103 4.284992 11 H 3.013422 2.128167 3.292563 3.515348 3.872532 12 C 2.916716 2.557882 1.515741 2.516580 4.002265 13 H 3.842897 3.328965 2.154918 3.385901 4.921215 14 H 3.485176 3.271547 2.128437 2.996880 4.524773 15 C 3.144721 3.004557 2.295296 2.820391 3.885837 16 C 2.813707 2.289825 3.007986 3.144055 3.408538 17 C 3.772771 3.979011 3.974676 3.769638 3.929635 18 H 3.961318 3.688138 2.511815 3.455059 4.818943 19 H 3.443149 2.499353 3.695510 3.960733 4.055747 20 H 4.790288 4.807632 4.808315 4.789932 4.978977 21 H 3.988086 4.484421 4.474953 3.981250 3.881576 22 O 3.527446 3.836831 2.914699 3.037851 3.981573 23 O 3.028150 2.913367 3.828209 3.514286 3.178455 6 7 8 9 10 6 H 0.000000 7 H 4.890068 0.000000 8 H 4.262051 2.459033 0.000000 9 C 2.221995 3.543015 4.012098 0.000000 10 H 2.514378 4.203581 4.917648 1.097632 0.000000 11 H 2.583819 4.234780 4.558421 1.097760 1.744261 12 C 3.542961 2.219797 3.490454 1.558427 2.203360 13 H 4.221885 2.501062 4.287902 2.204201 2.343518 14 H 4.216701 2.589484 3.859861 2.181490 2.902866 15 C 3.744566 2.699181 3.416056 3.192387 3.313007 16 C 2.693391 3.748145 3.881859 2.837030 2.790983 17 C 4.347336 4.343096 3.921077 4.835682 4.979375 18 H 4.473844 2.633706 4.071982 3.433391 3.401588 19 H 2.619197 4.481460 4.814978 2.761688 2.320020 20 H 5.087398 5.089861 4.974963 5.530736 5.483292 21 H 4.810619 4.800100 3.866162 5.525467 5.808510 22 O 4.523234 3.055731 3.188181 4.361137 4.623142 23 O 3.055994 4.515200 3.960920 3.934139 4.016374 11 12 13 14 15 11 H 0.000000 12 C 2.183934 0.000000 13 H 2.892468 1.097431 0.000000 14 H 2.283838 1.097866 1.745643 0.000000 15 C 4.272164 2.846319 2.818650 3.894675 0.000000 16 C 3.882987 3.204775 3.352866 4.279288 1.383475 17 C 5.850305 4.841005 5.006197 5.850213 2.217192 18 H 4.483899 2.773844 2.347096 3.757972 1.081390 19 H 3.733648 3.451732 3.453070 4.498667 2.211548 20 H 6.584949 5.540416 5.517527 6.593130 2.740020 21 H 6.467497 5.526525 5.828473 6.459387 3.122080 22 O 5.392746 3.940468 4.034714 4.888828 1.396182 23 O 4.882712 4.364611 4.653981 5.386186 2.252843 16 17 18 19 20 16 C 0.000000 17 C 2.217828 0.000000 18 H 2.210998 3.113267 0.000000 19 H 1.081054 3.113574 2.689378 0.000000 20 H 2.738852 1.107396 3.388758 3.386532 0.000000 21 H 3.123323 1.091661 4.049617 4.050690 1.808959 22 O 2.256495 1.419293 2.123885 3.258422 2.081950 23 O 1.394770 1.418972 3.255683 2.124347 2.081052 21 22 23 21 H 0.000000 22 O 2.061094 0.000000 23 O 2.061536 2.266895 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 -0.832885 0.703617 1.459699 2 6 0 -1.110060 1.365542 0.279288 3 6 0 -1.105186 -1.368091 0.281154 4 6 0 -0.828262 -0.706929 1.462149 5 1 0 -0.402397 1.244096 2.297806 6 1 0 -0.968993 2.444049 0.240956 7 1 0 -0.964190 -2.446010 0.233078 8 1 0 -0.391292 -1.242807 2.299702 9 6 0 -2.072005 0.778186 -0.731424 10 1 0 -1.847873 1.161644 -1.735177 11 1 0 -3.078793 1.149164 -0.499407 12 6 0 -2.079545 -0.780182 -0.720074 13 1 0 -1.878682 -1.181631 -1.721496 14 1 0 -3.086065 -1.134350 -0.461631 15 6 0 0.761403 -0.686268 -0.867473 16 6 0 0.760997 0.697181 -0.859017 17 6 0 2.623595 -0.001036 0.121788 18 1 0 0.463120 -1.333778 -1.680593 19 1 0 0.462902 1.355543 -1.662992 20 1 0 3.404326 0.007326 -0.663524 21 1 0 3.075917 -0.008762 1.115301 22 8 0 1.783582 -1.135071 -0.028992 23 8 0 1.779383 1.131747 -0.010829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9714348 0.9994721 0.9263545 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0461717079 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= 225 RedAO= T EigKep= 9.97D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003884 0.001266 0.000238 Ang= -0.47 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=329173426. 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) = -500.507657684 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000092259 -0.000317974 0.001690323 2 6 0.000234393 0.000423743 -0.000064411 3 6 -0.000805830 0.000118470 -0.000820005 4 6 0.000041131 0.000423436 0.000466132 5 1 0.000072215 -0.000015728 -0.000093761 6 1 -0.000473658 -0.000008664 -0.000544006 7 1 -0.000053950 -0.000037257 -0.000021576 8 1 0.000039689 -0.000035404 -0.000071719 9 6 0.000148374 -0.000422076 -0.000222097 10 1 0.000075341 0.000049004 0.000056796 11 1 -0.000041243 -0.000323942 0.000157980 12 6 0.000276850 0.000099686 0.000157381 13 1 -0.000080039 0.000201123 0.000005136 14 1 0.000100157 -0.000019507 0.000074735 15 6 -0.002142925 -0.001680707 -0.000137497 16 6 -0.001959628 0.000497747 0.000431631 17 6 -0.000800570 -0.000180595 0.003562710 18 1 0.000291778 -0.000245575 0.000149298 19 1 0.000427219 0.000324401 -0.000097962 20 1 -0.001517987 -0.000075310 0.000443322 21 1 -0.000327070 0.000096009 0.000756639 22 8 0.002911277 -0.000715134 -0.003196065 23 8 0.003676733 0.001844255 -0.002682985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676733 RMS 0.001063969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819363 RMS 0.000465341 Search for a saddle point. Step number 40 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 13 14 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04347 -0.00065 0.00278 0.00397 0.00489 Eigenvalues --- 0.01340 0.01592 0.01696 0.01788 0.02247 Eigenvalues --- 0.02339 0.02617 0.02983 0.03037 0.03225 Eigenvalues --- 0.03755 0.03944 0.04001 0.04117 0.04290 Eigenvalues --- 0.04571 0.05373 0.05580 0.05687 0.06444 Eigenvalues --- 0.06689 0.07163 0.07745 0.07838 0.08565 Eigenvalues --- 0.09566 0.09742 0.10047 0.10482 0.10688 Eigenvalues --- 0.10887 0.11850 0.14172 0.17025 0.17896 Eigenvalues --- 0.19689 0.21399 0.22466 0.23681 0.25173 Eigenvalues --- 0.25809 0.31042 0.31293 0.31408 0.31423 Eigenvalues --- 0.31467 0.31661 0.32070 0.32355 0.32457 Eigenvalues --- 0.33041 0.33987 0.35787 0.36865 0.37561 Eigenvalues --- 0.38164 0.39275 0.53271 Eigenvectors required to have negative eigenvalues: R10 R6 D5 D69 D32 1 -0.62102 -0.60341 0.13008 -0.12823 -0.12259 D31 D76 D13 D67 D2 1 -0.11352 0.10997 -0.10994 0.10835 0.10724 RFO step: Lambda0=2.993268946D-07 Lambda=-1.61804079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07611656 RMS(Int)= 0.00423752 Iteration 2 RMS(Cart)= 0.00550700 RMS(Int)= 0.00125591 Iteration 3 RMS(Cart)= 0.00001325 RMS(Int)= 0.00125588 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00119 0.00000 -0.00010 -0.00035 2.61017 R2 2.66557 0.00005 0.00000 0.00561 0.00505 2.67062 R3 2.05265 -0.00004 0.00000 -0.00062 -0.00062 2.05203 R4 2.05672 -0.00004 0.00000 -0.00051 -0.00051 2.05621 R5 2.86084 0.00014 0.00000 0.00610 0.00660 2.86744 R6 4.32714 0.00046 0.00000 0.05369 0.05351 4.38065 R7 2.61068 0.00089 0.00000 -0.00192 -0.00220 2.60848 R8 2.05633 0.00003 0.00000 0.00035 0.00035 2.05668 R9 2.86434 -0.00051 0.00000 -0.00847 -0.00824 2.85609 R10 4.33748 0.00017 0.00000 -0.01153 -0.01158 4.32590 R11 2.05242 -0.00002 0.00000 0.00112 0.00112 2.05354 R12 2.07422 -0.00003 0.00000 -0.00154 -0.00154 2.07268 R13 2.07447 -0.00003 0.00000 0.00068 0.00068 2.07514 R14 2.94500 -0.00035 0.00000 -0.00348 -0.00255 2.94245 R15 2.07384 -0.00009 0.00000 0.00135 0.00135 2.07519 R16 2.07467 -0.00006 0.00000 -0.00077 -0.00077 2.07390 R17 2.61439 0.00156 0.00000 -0.00810 -0.00881 2.60558 R18 2.04353 -0.00006 0.00000 -0.00172 -0.00172 2.04182 R19 2.63840 0.00098 0.00000 -0.00661 -0.00662 2.63178 R20 2.04290 0.00013 0.00000 -0.00148 -0.00148 2.04142 R21 2.63573 0.00182 0.00000 0.01130 0.01108 2.64681 R22 2.09268 -0.00132 0.00000 -0.00578 -0.00578 2.08689 R23 2.06294 0.00050 0.00000 0.00303 0.00303 2.06597 R24 2.68208 -0.00007 0.00000 0.00913 0.00954 2.69161 R25 2.68147 -0.00012 0.00000 -0.00032 -0.00017 2.68130 A1 2.07293 -0.00045 0.00000 -0.00932 -0.01001 2.06293 A2 2.09487 0.00017 0.00000 0.00888 0.00906 2.10393 A3 2.08856 0.00027 0.00000 0.00639 0.00657 2.09513 A4 2.07021 0.00026 0.00000 0.02094 0.02065 2.09086 A5 2.10838 -0.00020 0.00000 -0.01468 -0.01555 2.09283 A6 1.69206 0.00037 0.00000 -0.00376 -0.00306 1.68900 A7 2.03008 -0.00011 0.00000 -0.00784 -0.00659 2.02349 A8 1.73739 -0.00002 0.00000 -0.00603 -0.00557 1.73181 A9 1.64494 -0.00026 0.00000 0.01275 0.01149 1.65643 A10 2.07815 -0.00004 0.00000 -0.01975 -0.02010 2.05805 A11 2.10355 -0.00005 0.00000 0.02092 0.01990 2.12345 A12 1.69373 0.00022 0.00000 0.00548 0.00641 1.70014 A13 2.02453 0.00008 0.00000 -0.00114 0.00033 2.02486 A14 1.73835 -0.00011 0.00000 0.01731 0.01775 1.75611 A15 1.64786 -0.00007 0.00000 -0.02192 -0.02320 1.62466 A16 2.06739 0.00025 0.00000 0.00738 0.00678 2.07417 A17 2.08984 -0.00006 0.00000 0.00109 0.00139 2.09123 A18 2.09873 -0.00018 0.00000 -0.00660 -0.00634 2.09239 A19 1.92329 -0.00014 0.00000 0.00534 0.00655 1.92983 A20 1.88655 -0.00005 0.00000 -0.01574 -0.01475 1.87180 A21 1.96728 0.00036 0.00000 0.01030 0.00675 1.97403 A22 1.83640 0.00015 0.00000 0.00480 0.00428 1.84068 A23 1.93583 -0.00005 0.00000 -0.00219 -0.00128 1.93456 A24 1.90917 -0.00029 0.00000 -0.00344 -0.00229 1.90688 A25 1.97094 0.00006 0.00000 -0.00718 -0.01091 1.96004 A26 1.92114 0.00010 0.00000 -0.00435 -0.00328 1.91786 A27 1.88464 -0.00007 0.00000 0.01329 0.01448 1.89912 A28 1.93720 -0.00009 0.00000 -0.00267 -0.00177 1.93543 A29 1.90576 -0.00002 0.00000 0.00640 0.00766 1.91342 A30 1.83859 0.00003 0.00000 -0.00466 -0.00521 1.83338 A31 1.86894 -0.00006 0.00000 -0.00186 -0.00291 1.86604 A32 1.54489 0.00011 0.00000 -0.01177 -0.01151 1.53338 A33 1.77150 0.00052 0.00000 0.02691 0.02853 1.80003 A34 2.21840 0.00007 0.00000 -0.00957 -0.00969 2.20871 A35 1.89440 -0.00036 0.00000 0.01097 0.00947 1.90387 A36 2.04996 0.00003 0.00000 -0.00728 -0.00615 2.04380 A37 1.87042 -0.00022 0.00000 0.00121 0.00059 1.87101 A38 1.53742 0.00038 0.00000 -0.01217 -0.01211 1.52531 A39 1.77559 0.00033 0.00000 -0.00701 -0.00525 1.77034 A40 2.21996 -0.00020 0.00000 0.01480 0.01480 2.23476 A41 1.89132 0.00014 0.00000 0.01074 0.00911 1.90043 A42 2.05313 -0.00021 0.00000 -0.01732 -0.01627 2.03686 A43 1.93193 0.00077 0.00000 0.00320 0.00310 1.93503 A44 1.92619 -0.00138 0.00000 -0.02183 -0.02027 1.90592 A45 1.92532 -0.00115 0.00000 -0.01375 -0.01248 1.91284 A46 1.91374 0.00039 0.00000 0.00367 0.00464 1.91838 A47 1.91476 0.00011 0.00000 0.00450 0.00579 1.92055 A48 1.85023 0.00127 0.00000 0.02512 0.01970 1.86993 A49 1.81344 0.00036 0.00000 0.03691 0.03007 1.84351 A50 1.81574 -0.00027 0.00000 0.03498 0.02734 1.84308 D1 -2.98490 -0.00022 0.00000 -0.01059 -0.01075 -2.99565 D2 0.57659 -0.00006 0.00000 -0.00468 -0.00530 0.57128 D3 -1.15442 0.00005 0.00000 -0.01421 -0.01357 -1.16799 D4 -0.09083 -0.00024 0.00000 0.01722 0.01709 -0.07373 D5 -2.81253 -0.00009 0.00000 0.02313 0.02254 -2.78999 D6 1.73965 0.00003 0.00000 0.01359 0.01428 1.75393 D7 -0.00274 -0.00009 0.00000 0.04853 0.04851 0.04577 D8 2.89102 -0.00006 0.00000 0.05591 0.05595 2.94697 D9 -2.89772 -0.00005 0.00000 0.02046 0.02043 -2.87729 D10 -0.00396 -0.00002 0.00000 0.02784 0.02788 0.02392 D11 -2.70655 -0.00017 0.00000 -0.11457 -0.11422 -2.82076 D12 1.57855 -0.00024 0.00000 -0.11439 -0.11453 1.46402 D13 -0.53367 -0.00008 0.00000 -0.10581 -0.10582 -0.63948 D14 0.84574 -0.00010 0.00000 -0.11547 -0.11537 0.73036 D15 -1.15235 -0.00017 0.00000 -0.11529 -0.11569 -1.26804 D16 3.01862 -0.00001 0.00000 -0.10671 -0.10698 2.91164 D17 -0.94917 0.00007 0.00000 -0.11385 -0.11378 -1.06295 D18 -2.94725 0.00000 0.00000 -0.11367 -0.11410 -3.06135 D19 1.22372 0.00017 0.00000 -0.10509 -0.10538 1.11833 D20 1.00344 0.00006 0.00000 -0.04156 -0.04151 0.96193 D21 -3.03670 -0.00006 0.00000 -0.03001 -0.03005 -3.06675 D22 -0.97992 -0.00016 0.00000 -0.05089 -0.04956 -1.02948 D23 3.10909 0.00042 0.00000 -0.02219 -0.02215 3.08693 D24 -0.93105 0.00031 0.00000 -0.01064 -0.01070 -0.94174 D25 1.12573 0.00020 0.00000 -0.03152 -0.03021 1.09552 D26 -1.12163 0.00025 0.00000 -0.02837 -0.02730 -1.14893 D27 1.12142 0.00013 0.00000 -0.01683 -0.01584 1.10558 D28 -3.10499 0.00003 0.00000 -0.03771 -0.03535 -3.14034 D29 2.98826 0.00006 0.00000 0.00518 0.00532 2.99358 D30 0.09581 0.00001 0.00000 -0.00338 -0.00326 0.09254 D31 -0.58096 0.00003 0.00000 0.00482 0.00549 -0.57548 D32 2.80977 -0.00002 0.00000 -0.00374 -0.00310 2.80667 D33 1.15346 0.00007 0.00000 -0.01305 -0.01364 1.13983 D34 -1.73899 0.00002 0.00000 -0.02160 -0.02222 -1.76121 D35 0.56241 0.00001 0.00000 -0.11403 -0.11387 0.44854 D36 2.73814 0.00001 0.00000 -0.12616 -0.12655 2.61160 D37 -1.54653 0.00005 0.00000 -0.12666 -0.12650 -1.67303 D38 -2.99428 -0.00005 0.00000 -0.11898 -0.11862 -3.11290 D39 -0.81855 -0.00005 0.00000 -0.13111 -0.13130 -0.94984 D40 1.17996 0.00000 0.00000 -0.13161 -0.13125 1.04871 D41 -1.19782 -0.00020 0.00000 -0.11100 -0.11053 -1.30834 D42 0.97792 -0.00020 0.00000 -0.12314 -0.12320 0.85472 D43 2.97643 -0.00015 0.00000 -0.12363 -0.12315 2.85327 D44 -0.99097 0.00002 0.00000 -0.04332 -0.04340 -1.03437 D45 3.04837 -0.00009 0.00000 -0.02833 -0.02831 3.02006 D46 0.99353 -0.00018 0.00000 -0.02042 -0.02158 0.97195 D47 -3.10559 0.00003 0.00000 -0.02846 -0.02867 -3.13426 D48 0.93375 -0.00008 0.00000 -0.01347 -0.01358 0.92017 D49 -1.12110 -0.00017 0.00000 -0.00556 -0.00685 -1.12795 D50 1.13000 -0.00001 0.00000 -0.02526 -0.02651 1.10349 D51 -1.11385 -0.00012 0.00000 -0.01027 -0.01143 -1.12527 D52 3.11449 -0.00021 0.00000 -0.00236 -0.00469 3.10980 D53 -0.01830 -0.00001 0.00000 0.15097 0.15078 0.13247 D54 -2.18525 -0.00011 0.00000 0.16417 0.16448 -2.02078 D55 2.07858 -0.00008 0.00000 0.16755 0.16727 2.24585 D56 2.14768 0.00004 0.00000 0.16400 0.16351 2.31120 D57 -0.01927 -0.00006 0.00000 0.17719 0.17721 0.15794 D58 -2.03862 -0.00003 0.00000 0.18057 0.18001 -1.85862 D59 -2.11757 0.00002 0.00000 0.16654 0.16663 -1.95094 D60 1.99866 -0.00008 0.00000 0.17973 0.18032 2.17899 D61 -0.02069 -0.00005 0.00000 0.18311 0.18312 0.16243 D62 -0.00820 0.00008 0.00000 0.05306 0.05285 0.04465 D63 -1.77076 -0.00016 0.00000 0.06149 0.06181 -1.70895 D64 1.89554 0.00042 0.00000 0.05035 0.05116 1.94669 D65 1.76240 0.00021 0.00000 0.03129 0.03076 1.79316 D66 -0.00016 -0.00003 0.00000 0.03972 0.03972 0.03956 D67 -2.61704 0.00055 0.00000 0.02858 0.02906 -2.58798 D68 -1.90795 -0.00034 0.00000 0.01835 0.01724 -1.89071 D69 2.61268 -0.00057 0.00000 0.02678 0.02620 2.63888 D70 -0.00421 0.00001 0.00000 0.01564 0.01555 0.01134 D71 -2.27741 0.00115 0.00000 0.08646 0.08770 -2.18972 D72 -0.31205 0.00119 0.00000 0.10040 0.10125 -0.21080 D73 2.35899 0.00073 0.00000 0.08737 0.08735 2.44633 D74 2.28666 -0.00129 0.00000 -0.12196 -0.12368 2.16298 D75 0.31894 -0.00125 0.00000 -0.12410 -0.12529 0.19365 D76 -2.35539 -0.00072 0.00000 -0.14405 -0.14420 -2.49959 D77 -1.57546 -0.00012 0.00000 -0.16645 -0.16580 -1.74125 D78 2.57513 -0.00044 0.00000 -0.15857 -0.15951 2.41562 D79 0.50940 -0.00149 0.00000 -0.17988 -0.18026 0.32914 D80 1.57265 0.00019 0.00000 0.17246 0.17138 1.74402 D81 -2.57785 0.00048 0.00000 0.17042 0.17087 -2.40697 D82 -0.51279 0.00171 0.00000 0.19120 0.19090 -0.32189 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.349243 0.001800 NO RMS Displacement 0.075531 0.001200 NO Predicted change in Energy=-1.279906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180060 0.871311 -0.120183 2 6 0 -1.576622 1.532058 -1.266471 3 6 0 -1.602861 -1.200118 -1.266920 4 6 0 -1.222193 -0.541281 -0.115233 5 1 0 -0.658820 1.402414 0.670634 6 1 0 -1.427479 2.606631 -1.350200 7 1 0 -1.496014 -2.282880 -1.293570 8 1 0 -0.750912 -1.093108 0.693635 9 6 0 -2.669620 0.943717 -2.139201 10 1 0 -2.643190 1.387807 -3.141742 11 1 0 -3.631526 1.251358 -1.707971 12 6 0 -2.616697 -0.610356 -2.220116 13 1 0 -2.402998 -0.942088 -3.244914 14 1 0 -3.605361 -1.025603 -1.986596 15 6 0 0.171514 -0.569029 -2.568311 16 6 0 0.164683 0.808972 -2.615093 17 6 0 2.094090 0.158341 -1.667473 18 1 0 -0.199743 -1.240524 -3.329037 19 1 0 -0.235700 1.446798 -3.389599 20 1 0 2.915392 0.125644 -2.405005 21 1 0 2.487337 0.195084 -0.648044 22 8 0 1.272868 -0.994093 -1.829461 23 8 0 1.277314 1.291916 -1.914671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381241 0.000000 3 C 2.405116 2.732302 0.000000 4 C 1.413229 2.397854 1.380347 0.000000 5 H 1.085888 2.147450 3.379128 2.170928 0.000000 6 H 2.141377 1.088100 3.811697 3.387719 2.474822 7 H 3.380175 3.815886 1.088348 2.120524 4.259153 8 H 2.169196 3.378655 2.140338 1.086686 2.497327 9 C 2.510073 1.517381 2.548504 2.897707 3.485525 10 H 3.396665 2.162178 3.360743 3.860099 4.297923 11 H 2.945368 2.120459 3.212435 3.399302 3.810191 12 C 2.944314 2.565372 1.511378 2.525856 4.030008 13 H 3.814176 3.273917 2.149246 3.368954 4.885731 14 H 3.600537 3.343051 2.135040 3.068559 4.651692 15 C 3.145578 3.027430 2.289170 2.821486 3.881599 16 C 2.834924 2.318141 2.996368 3.161630 3.438943 17 C 3.690865 3.939800 3.958952 3.727821 3.820075 18 H 3.964544 3.719836 2.494534 3.444253 4.815936 19 H 3.451389 2.512571 3.658013 3.955642 4.082462 20 H 4.748595 4.842773 4.844326 4.775715 4.885150 21 H 3.766394 4.322698 4.365698 3.819258 3.618683 22 O 3.523949 3.849414 2.937467 3.060873 3.965493 23 O 3.071771 2.936457 3.863317 3.584148 3.231814 6 7 8 9 10 6 H 0.000000 7 H 4.890320 0.000000 8 H 4.280546 2.433047 0.000000 9 C 2.220523 3.536010 3.981840 0.000000 10 H 2.484574 4.266813 4.944266 1.096815 0.000000 11 H 2.612009 4.150058 4.422914 1.098119 1.746747 12 C 3.538362 2.216248 3.493444 1.557078 2.200625 13 H 4.139443 2.535367 4.273683 2.202260 2.344515 14 H 4.282674 2.551544 3.916130 2.185662 2.843358 15 C 3.758376 2.709779 3.430134 3.247242 3.475714 16 C 2.714132 3.750185 3.924781 2.877134 2.914886 17 C 4.300725 4.357546 3.903203 4.851007 5.111445 18 H 4.497081 2.628679 4.062931 3.505268 3.593554 19 H 2.631482 4.460071 4.836256 2.782185 2.420933 20 H 5.111598 5.147502 4.952647 5.650863 5.747492 21 H 4.651276 4.735409 3.734408 5.420167 5.827814 22 O 4.526232 3.100783 3.235970 4.403890 4.767707 23 O 3.059903 4.566867 4.074960 3.968619 4.109166 11 12 13 14 15 11 H 0.000000 12 C 2.181319 0.000000 13 H 2.946639 1.098145 0.000000 14 H 2.294094 1.097460 1.742417 0.000000 15 C 4.303151 2.810172 2.687950 3.848589 0.000000 16 C 3.928076 3.147471 3.171100 4.239564 1.378812 17 C 5.829151 4.804979 4.891121 5.829863 2.244298 18 H 4.540315 2.732852 2.224965 3.666957 1.080482 19 H 3.794431 3.356891 3.228760 4.408605 2.214474 20 H 6.679463 5.583895 5.489150 6.634806 2.835155 21 H 6.299178 5.401047 5.652634 6.356317 3.103922 22 O 5.395358 3.927923 3.939315 4.880861 1.392680 23 O 4.913357 4.344566 4.506109 5.405236 2.261229 16 17 18 19 20 16 C 0.000000 17 C 2.245866 0.000000 18 H 2.200672 3.159001 0.000000 19 H 1.080273 3.170767 2.688244 0.000000 20 H 2.842089 1.104337 3.524814 3.555876 0.000000 21 H 3.104974 1.093265 4.058213 4.061754 1.809686 22 O 2.257506 1.424341 2.116138 3.266153 2.069528 23 O 1.400633 1.418881 3.255055 2.118635 2.069763 21 22 23 21 H 0.000000 22 O 2.069981 0.000000 23 O 2.066770 2.287600 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 -0.800467 0.722535 1.458901 2 6 0 -1.103197 1.373393 0.278831 3 6 0 -1.111383 -1.358851 0.294535 4 6 0 -0.833601 -0.690263 1.469773 5 1 0 -0.351325 1.262176 2.287279 6 1 0 -0.954570 2.448464 0.200761 7 1 0 -0.995568 -2.440971 0.284272 8 1 0 -0.428659 -1.233749 2.319203 9 6 0 -2.114757 0.771952 -0.679011 10 1 0 -2.006723 1.210051 -1.678712 11 1 0 -3.111622 1.075397 -0.332535 12 6 0 -2.045001 -0.782173 -0.744727 13 1 0 -1.743404 -1.118669 -1.745592 14 1 0 -3.047101 -1.202989 -0.592649 15 6 0 0.762317 -0.723183 -0.856756 16 6 0 0.750421 0.654421 -0.913208 17 6 0 2.597193 0.023345 0.198137 18 1 0 0.461000 -1.401959 -1.641557 19 1 0 0.412657 1.284616 -1.722998 20 1 0 3.478007 -0.008048 -0.467251 21 1 0 2.902752 0.069144 1.246834 22 8 0 1.800149 -1.135865 -0.024796 23 8 0 1.796776 1.149550 -0.124691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565806 0.9975286 0.9261893 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1126326412 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007091 -0.000614 -0.001310 Ang= 0.83 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=329173426. 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) = -500.507976692 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.001750816 -0.000224326 -0.000772828 2 6 -0.000949438 -0.001181753 -0.000350651 3 6 -0.001161068 -0.003330806 0.001981675 4 6 0.000114453 0.002092203 0.002393029 5 1 0.000530192 -0.000024073 -0.000094871 6 1 0.000199702 -0.000093795 0.000920051 7 1 0.000205328 -0.000293535 -0.001431893 8 1 0.000543701 0.000283674 -0.000516517 9 6 0.000367660 0.000113540 0.000420152 10 1 0.000285156 0.000030799 0.000026898 11 1 -0.000223918 -0.000217384 -0.000256606 12 6 0.000152382 0.001881745 -0.000968165 13 1 -0.000501150 -0.000121463 -0.000187139 14 1 -0.000071791 0.000553172 0.000724932 15 6 0.001312481 -0.001029566 -0.001011142 16 6 0.004198828 0.003747697 0.001844736 17 6 -0.001311433 -0.001659172 -0.003557610 18 1 0.000071123 -0.001066832 0.000383634 19 1 0.000907098 -0.000494875 -0.000433054 20 1 0.001241929 0.000301637 0.000767770 21 1 -0.000581599 -0.000107311 0.000159466 22 8 0.000207063 0.000954002 0.000823873 23 8 -0.003785883 -0.000113576 -0.000865740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198828 RMS 0.001322717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104746 RMS 0.000601856 Search for a saddle point. Step number 41 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 20 21 36 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04351 -0.00010 0.00276 0.00348 0.00436 Eigenvalues --- 0.01343 0.01547 0.01658 0.01785 0.02244 Eigenvalues --- 0.02327 0.02625 0.02972 0.03048 0.03257 Eigenvalues --- 0.03756 0.03940 0.04012 0.04115 0.04291 Eigenvalues --- 0.04520 0.05366 0.05568 0.05674 0.06444 Eigenvalues --- 0.06688 0.07159 0.07761 0.07836 0.08547 Eigenvalues --- 0.09678 0.09743 0.10149 0.10556 0.10724 Eigenvalues --- 0.10932 0.11898 0.14231 0.17151 0.17990 Eigenvalues --- 0.20299 0.21352 0.22932 0.23828 0.25175 Eigenvalues --- 0.26498 0.31042 0.31299 0.31409 0.31423 Eigenvalues --- 0.31508 0.31673 0.32070 0.32356 0.32497 Eigenvalues --- 0.33110 0.34482 0.35809 0.36828 0.37562 Eigenvalues --- 0.38151 0.39277 0.53232 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D5 D32 1 0.61298 0.61083 0.13407 -0.12691 0.12236 D31 D76 D2 D67 D35 1 0.11499 -0.11134 -0.10824 -0.10802 -0.10672 RFO step: Lambda0=6.055831242D-05 Lambda=-8.94212891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07996413 RMS(Int)= 0.00755547 Iteration 2 RMS(Cart)= 0.00726320 RMS(Int)= 0.00114767 Iteration 3 RMS(Cart)= 0.00006616 RMS(Int)= 0.00114574 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 -0.00076 0.00000 0.00444 0.00426 2.61442 R2 2.67062 -0.00084 0.00000 -0.00328 -0.00390 2.66672 R3 2.05203 0.00017 0.00000 0.00078 0.00078 2.05281 R4 2.05621 -0.00014 0.00000 0.00072 0.00072 2.05693 R5 2.86744 -0.00074 0.00000 -0.00324 -0.00281 2.86463 R6 4.38065 0.00134 0.00000 -0.07036 -0.07048 4.31017 R7 2.60848 0.00190 0.00000 0.00237 0.00196 2.61044 R8 2.05668 0.00035 0.00000 -0.00063 -0.00063 2.05605 R9 2.85609 0.00137 0.00000 -0.00050 -0.00020 2.85589 R10 4.32590 0.00151 0.00000 0.06364 0.06356 4.38947 R11 2.05354 -0.00029 0.00000 -0.00023 -0.00023 2.05331 R12 2.07268 -0.00001 0.00000 0.00204 0.00204 2.07472 R13 2.07514 0.00004 0.00000 -0.00117 -0.00117 2.07398 R14 2.94245 -0.00061 0.00000 0.00315 0.00410 2.94655 R15 2.07519 0.00011 0.00000 -0.00200 -0.00200 2.07320 R16 2.07390 0.00001 0.00000 0.00115 0.00115 2.07505 R17 2.60558 0.00214 0.00000 0.00591 0.00492 2.61049 R18 2.04182 0.00037 0.00000 -0.00041 -0.00041 2.04141 R19 2.63178 -0.00102 0.00000 -0.00294 -0.00318 2.62860 R20 2.04142 -0.00032 0.00000 0.00169 0.00169 2.04311 R21 2.64681 -0.00410 0.00000 -0.00585 -0.00603 2.64078 R22 2.08689 0.00040 0.00000 -0.00040 -0.00040 2.08650 R23 2.06597 -0.00007 0.00000 0.00195 0.00195 2.06792 R24 2.69161 -0.00123 0.00000 -0.00204 -0.00155 2.69007 R25 2.68130 0.00060 0.00000 0.00298 0.00355 2.68484 A1 2.06293 0.00079 0.00000 0.00558 0.00415 2.06708 A2 2.10393 -0.00040 0.00000 -0.00961 -0.00922 2.09470 A3 2.09513 -0.00042 0.00000 -0.00370 -0.00332 2.09181 A4 2.09086 -0.00045 0.00000 -0.01543 -0.01575 2.07510 A5 2.09283 0.00008 0.00000 0.02083 0.01936 2.11220 A6 1.68900 0.00020 0.00000 0.02111 0.02231 1.71131 A7 2.02349 0.00023 0.00000 -0.00743 -0.00552 2.01797 A8 1.73181 -0.00027 0.00000 0.00703 0.00740 1.73921 A9 1.65643 0.00042 0.00000 -0.02333 -0.02513 1.63130 A10 2.05805 0.00076 0.00000 0.01783 0.01759 2.07565 A11 2.12345 -0.00087 0.00000 -0.01790 -0.01963 2.10382 A12 1.70014 -0.00003 0.00000 -0.00667 -0.00544 1.69470 A13 2.02486 0.00025 0.00000 0.00098 0.00309 2.02796 A14 1.75611 -0.00031 0.00000 -0.02298 -0.02264 1.73347 A15 1.62466 -0.00006 0.00000 0.02581 0.02424 1.64889 A16 2.07417 -0.00040 0.00000 -0.00430 -0.00576 2.06841 A17 2.09123 0.00013 0.00000 -0.00204 -0.00124 2.08999 A18 2.09239 0.00022 0.00000 0.00570 0.00637 2.09876 A19 1.92983 -0.00009 0.00000 -0.01331 -0.01139 1.91844 A20 1.87180 0.00013 0.00000 0.01649 0.01833 1.89013 A21 1.97403 0.00012 0.00000 -0.00079 -0.00687 1.96715 A22 1.84068 0.00004 0.00000 -0.00442 -0.00528 1.83540 A23 1.93456 0.00011 0.00000 0.00016 0.00181 1.93637 A24 1.90688 -0.00032 0.00000 0.00241 0.00424 1.91111 A25 1.96004 0.00026 0.00000 0.01343 0.00714 1.96718 A26 1.91786 0.00009 0.00000 0.00588 0.00787 1.92573 A27 1.89912 -0.00005 0.00000 -0.01849 -0.01666 1.88246 A28 1.93543 -0.00011 0.00000 0.00090 0.00262 1.93805 A29 1.91342 -0.00035 0.00000 -0.00758 -0.00566 1.90777 A30 1.83338 0.00015 0.00000 0.00469 0.00376 1.83714 A31 1.86604 -0.00002 0.00000 -0.00402 -0.00533 1.86071 A32 1.53338 -0.00001 0.00000 0.00616 0.00657 1.53995 A33 1.80003 -0.00009 0.00000 -0.01797 -0.01697 1.78306 A34 2.20871 0.00050 0.00000 0.01238 0.01151 2.22022 A35 1.90387 -0.00024 0.00000 0.00253 0.00289 1.90676 A36 2.04380 -0.00018 0.00000 -0.00769 -0.00735 2.03646 A37 1.87101 -0.00054 0.00000 0.00544 0.00409 1.87510 A38 1.52531 0.00051 0.00000 0.01873 0.01952 1.54482 A39 1.77034 -0.00009 0.00000 0.03173 0.03269 1.80303 A40 2.23476 -0.00017 0.00000 -0.02099 -0.02222 2.21254 A41 1.90043 0.00037 0.00000 -0.00056 -0.00057 1.89986 A42 2.03686 -0.00018 0.00000 -0.00577 -0.00635 2.03051 A43 1.93503 -0.00040 0.00000 -0.00689 -0.00690 1.92813 A44 1.90592 0.00104 0.00000 0.00734 0.00749 1.91340 A45 1.91284 0.00043 0.00000 0.00447 0.00465 1.91749 A46 1.91838 -0.00107 0.00000 -0.00474 -0.00457 1.91381 A47 1.92055 -0.00075 0.00000 -0.00419 -0.00406 1.91648 A48 1.86993 0.00081 0.00000 0.00452 0.00381 1.87374 A49 1.84351 -0.00083 0.00000 0.01200 0.01004 1.85355 A50 1.84308 -0.00037 0.00000 0.01357 0.01176 1.85485 D1 -2.99565 -0.00005 0.00000 0.00546 0.00512 -2.99053 D2 0.57128 0.00026 0.00000 0.01263 0.01160 0.58288 D3 -1.16799 -0.00036 0.00000 0.02273 0.02312 -1.14487 D4 -0.07373 -0.00025 0.00000 -0.03444 -0.03446 -0.10819 D5 -2.78999 0.00006 0.00000 -0.02726 -0.02798 -2.81797 D6 1.75393 -0.00057 0.00000 -0.01717 -0.01646 1.73747 D7 0.04577 -0.00008 0.00000 -0.07193 -0.07181 -0.02604 D8 2.94697 -0.00027 0.00000 -0.07412 -0.07382 2.87316 D9 -2.87729 0.00012 0.00000 -0.03147 -0.03153 -2.90882 D10 0.02392 -0.00007 0.00000 -0.03366 -0.03354 -0.00962 D11 -2.82076 -0.00028 0.00000 0.14644 0.14695 -2.67381 D12 1.46402 -0.00036 0.00000 0.14935 0.14904 1.61305 D13 -0.63948 -0.00012 0.00000 0.13564 0.13549 -0.50400 D14 0.73036 0.00017 0.00000 0.15558 0.15591 0.88627 D15 -1.26804 0.00010 0.00000 0.15849 0.15799 -1.11005 D16 2.91164 0.00033 0.00000 0.14478 0.14444 3.05608 D17 -1.06295 0.00021 0.00000 0.16119 0.16144 -0.90151 D18 -3.06135 0.00014 0.00000 0.16410 0.16352 -2.89783 D19 1.11833 0.00038 0.00000 0.15039 0.14997 1.26830 D20 0.96193 0.00023 0.00000 0.04537 0.04622 1.00815 D21 -3.06675 0.00013 0.00000 0.03086 0.03058 -3.03617 D22 -1.02948 0.00005 0.00000 0.03040 0.03081 -0.99867 D23 3.08693 -0.00025 0.00000 0.03658 0.03776 3.12470 D24 -0.94174 -0.00035 0.00000 0.02207 0.02213 -0.91962 D25 1.09552 -0.00043 0.00000 0.02161 0.02235 1.11788 D26 -1.14893 0.00003 0.00000 0.02490 0.02770 -1.12123 D27 1.10558 -0.00007 0.00000 0.01040 0.01206 1.11764 D28 -3.14034 -0.00015 0.00000 0.00993 0.01229 -3.12806 D29 2.99358 -0.00006 0.00000 -0.00924 -0.00886 2.98472 D30 0.09254 0.00015 0.00000 -0.00596 -0.00577 0.08678 D31 -0.57548 0.00039 0.00000 -0.00625 -0.00507 -0.58055 D32 2.80667 0.00059 0.00000 -0.00297 -0.00197 2.80470 D33 1.13983 0.00010 0.00000 0.01637 0.01594 1.15577 D34 -1.76121 0.00030 0.00000 0.01965 0.01904 -1.74217 D35 0.44854 -0.00022 0.00000 0.15006 0.15002 0.59855 D36 2.61160 -0.00011 0.00000 0.16512 0.16454 2.77614 D37 -1.67303 0.00008 0.00000 0.16366 0.16398 -1.50906 D38 -3.11290 0.00034 0.00000 0.15700 0.15726 -2.95565 D39 -0.94984 0.00045 0.00000 0.17206 0.17178 -0.77806 D40 1.04871 0.00064 0.00000 0.17059 0.17121 1.21993 D41 -1.30834 0.00000 0.00000 0.14458 0.14483 -1.16351 D42 0.85472 0.00011 0.00000 0.15964 0.15936 1.01407 D43 2.85327 0.00031 0.00000 0.15817 0.15879 3.01206 D44 -1.03437 0.00053 0.00000 0.05140 0.05060 -0.98377 D45 3.02006 0.00001 0.00000 0.03682 0.03706 3.05712 D46 0.97195 0.00021 0.00000 0.04465 0.04437 1.01632 D47 -3.13426 -0.00018 0.00000 0.04061 0.03942 -3.09484 D48 0.92017 -0.00070 0.00000 0.02603 0.02588 0.94605 D49 -1.12795 -0.00050 0.00000 0.03386 0.03319 -1.09476 D50 1.10349 -0.00037 0.00000 0.03705 0.03436 1.13784 D51 -1.12527 -0.00089 0.00000 0.02247 0.02082 -1.10445 D52 3.10980 -0.00070 0.00000 0.03030 0.02813 3.13793 D53 0.13247 -0.00006 0.00000 -0.19815 -0.19800 -0.06553 D54 -2.02078 -0.00029 0.00000 -0.21624 -0.21558 -2.23636 D55 2.24585 -0.00020 0.00000 -0.21796 -0.21830 2.02755 D56 2.31120 -0.00001 0.00000 -0.21627 -0.21679 2.09440 D57 0.15794 -0.00023 0.00000 -0.23436 -0.23438 -0.07643 D58 -1.85862 -0.00014 0.00000 -0.23608 -0.23709 -2.09571 D59 -1.95094 -0.00009 0.00000 -0.22011 -0.21966 -2.17060 D60 2.17899 -0.00031 0.00000 -0.23820 -0.23724 1.94175 D61 0.16243 -0.00022 0.00000 -0.23992 -0.23995 -0.07752 D62 0.04465 -0.00027 0.00000 -0.05937 -0.05930 -0.01465 D63 -1.70895 -0.00043 0.00000 -0.07965 -0.07857 -1.78753 D64 1.94669 -0.00046 0.00000 -0.02069 -0.01997 1.92673 D65 1.79316 -0.00008 0.00000 -0.04900 -0.04982 1.74334 D66 0.03956 -0.00024 0.00000 -0.06928 -0.06909 -0.02953 D67 -2.58798 -0.00027 0.00000 -0.01032 -0.01049 -2.59846 D68 -1.89071 -0.00004 0.00000 -0.03786 -0.03851 -1.92922 D69 2.63888 -0.00021 0.00000 -0.05814 -0.05779 2.58109 D70 0.01134 -0.00023 0.00000 0.00083 0.00082 0.01216 D71 -2.18972 -0.00005 0.00000 0.06092 0.06188 -2.12784 D72 -0.21080 -0.00021 0.00000 0.04881 0.04897 -0.16183 D73 2.44633 0.00006 0.00000 0.06544 0.06516 2.51149 D74 2.16298 -0.00002 0.00000 -0.03028 -0.03103 2.13195 D75 0.19365 0.00048 0.00000 -0.05063 -0.05069 0.14296 D76 -2.49959 0.00048 0.00000 0.00610 0.00658 -2.49301 D77 -1.74125 -0.00092 0.00000 -0.09287 -0.09275 -1.83400 D78 2.41562 -0.00042 0.00000 -0.08603 -0.08609 2.32953 D79 0.32914 0.00061 0.00000 -0.08101 -0.08089 0.24825 D80 1.74402 0.00103 0.00000 0.09464 0.09457 1.83859 D81 -2.40697 0.00034 0.00000 0.08625 0.08637 -2.32060 D82 -0.32189 -0.00090 0.00000 0.08088 0.08084 -0.24104 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.424200 0.001800 NO RMS Displacement 0.082049 0.001200 NO Predicted change in Energy=-8.300740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198516 0.851440 -0.113468 2 6 0 -1.578953 1.511699 -1.268189 3 6 0 -1.588416 -1.217779 -1.265385 4 6 0 -1.188371 -0.559682 -0.118610 5 1 0 -0.691799 1.392924 0.680311 6 1 0 -1.454605 2.591728 -1.321764 7 1 0 -1.444894 -2.294253 -1.331605 8 1 0 -0.665633 -1.097939 0.667292 9 6 0 -2.626495 0.925749 -2.194073 10 1 0 -2.464215 1.286363 -3.218275 11 1 0 -3.606457 1.323949 -1.901459 12 6 0 -2.663956 -0.632458 -2.151135 13 1 0 -2.598514 -1.056036 -3.161036 14 1 0 -3.636609 -0.961651 -1.762119 15 6 0 0.163159 -0.520553 -2.622328 16 6 0 0.157917 0.860589 -2.595433 17 6 0 2.081039 0.152220 -1.655214 18 1 0 -0.228565 -1.160299 -3.399666 19 1 0 -0.218456 1.521434 -3.363909 20 1 0 2.956929 0.157660 -2.327438 21 1 0 2.401545 0.133495 -0.609072 22 8 0 1.274825 -0.988497 -1.929439 23 8 0 1.282439 1.302870 -1.893527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383494 0.000000 3 C 2.400125 2.729497 0.000000 4 C 1.411167 2.400980 1.381384 0.000000 5 H 1.086303 2.144248 3.377192 2.167378 0.000000 6 H 2.134049 1.088483 3.812274 3.383762 2.455057 7 H 3.382299 3.808841 1.088016 2.132112 4.267346 8 H 2.166478 3.374975 2.145025 1.086562 2.491035 9 C 2.524591 1.515897 2.556323 2.929549 3.496195 10 H 3.380973 2.153440 3.294166 3.826694 4.283899 11 H 3.036174 2.132382 3.307184 3.545949 3.894293 12 C 2.915742 2.560124 1.511271 2.512729 4.001083 13 H 3.858255 3.348976 2.154055 3.389872 4.938514 14 H 3.456825 3.255054 2.123074 2.975999 4.492370 15 C 3.167160 2.999783 2.322807 2.845482 3.911493 16 C 2.828453 2.280842 3.022965 3.156630 3.425770 17 C 3.690714 3.923457 3.936212 3.681983 3.831796 18 H 3.973285 3.675095 2.531334 3.470922 4.835261 19 H 3.460459 2.498618 3.712665 3.975393 4.073854 20 H 4.759277 4.850738 4.866205 4.751528 4.887295 21 H 3.704256 4.263596 4.263388 3.688976 3.580147 22 O 3.577783 3.851270 2.948166 3.087121 4.043460 23 O 3.086671 2.936362 3.871698 3.567118 3.245053 6 7 8 9 10 6 H 0.000000 7 H 4.886001 0.000000 8 H 4.265263 2.456422 0.000000 9 C 2.215792 3.536728 4.015931 0.000000 10 H 2.513970 4.173649 4.900758 1.097892 0.000000 11 H 2.563938 4.253055 4.594831 1.097502 1.743598 12 C 3.542000 2.217950 3.486187 1.559249 2.204668 13 H 4.242362 2.492155 4.288809 2.205284 2.346944 14 H 4.193037 2.600920 3.840223 2.183848 2.923776 15 C 3.740979 2.719892 3.441202 3.171334 3.243947 16 C 2.686876 3.757565 3.893513 2.813945 2.728514 17 C 4.308500 4.303738 3.808036 4.800999 4.938499 18 H 4.460781 2.653711 4.090851 3.399283 3.319215 19 H 2.616095 4.493760 4.828216 2.742628 2.262719 20 H 5.137870 5.136108 4.864966 5.637586 5.608597 21 H 4.628254 4.605552 3.543038 5.331143 5.640272 22 O 4.542804 3.075593 3.243511 4.353696 4.562511 23 O 3.078876 4.549000 4.014556 3.938568 3.973996 11 12 13 14 15 11 H 0.000000 12 C 2.185904 0.000000 13 H 2.875207 1.097088 0.000000 14 H 2.290041 1.098069 1.744569 0.000000 15 C 4.258150 2.868296 2.864225 3.920811 0.000000 16 C 3.855750 3.223283 3.404595 4.291083 1.381414 17 C 5.812159 4.834939 5.062173 5.826116 2.250821 18 H 4.452670 2.787216 2.384213 3.786263 1.080267 19 H 3.695444 3.477146 3.514141 4.518319 2.205739 20 H 6.679800 5.678883 5.747251 6.711720 2.889998 21 H 6.259675 5.350135 5.738301 6.244050 3.080803 22 O 5.401398 3.961048 4.064990 4.914356 1.390995 23 O 4.888948 4.402941 4.715169 5.416859 2.260268 16 17 18 19 20 16 C 0.000000 17 C 2.254817 0.000000 18 H 2.209105 3.178064 0.000000 19 H 1.081170 3.175227 2.681991 0.000000 20 H 2.898345 1.104128 3.610272 3.607939 0.000000 21 H 3.083531 1.094298 4.047072 4.047210 1.806050 22 O 2.260564 1.423522 2.109802 3.253820 2.074019 23 O 1.397439 1.420757 3.258649 2.112459 2.074537 21 22 23 21 H 0.000000 22 O 2.066817 0.000000 23 O 2.066316 2.291661 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 -0.818100 0.688739 1.478827 2 6 0 -1.089335 1.362823 0.301501 3 6 0 -1.117759 -1.366405 0.275836 4 6 0 -0.817229 -0.722306 1.460336 5 1 0 -0.380600 1.218748 2.320098 6 1 0 -0.953283 2.442315 0.270166 7 1 0 -0.976295 -2.443284 0.211802 8 1 0 -0.370485 -1.272009 2.284269 9 6 0 -2.053993 0.793791 -0.720058 10 1 0 -1.798409 1.162812 -1.721990 11 1 0 -3.053415 1.196782 -0.512056 12 6 0 -2.105841 -0.764416 -0.696400 13 1 0 -1.953370 -1.178913 -1.700664 14 1 0 -3.111591 -1.089732 -0.399092 15 6 0 0.752761 -0.669956 -0.912248 16 6 0 0.754625 0.710868 -0.871958 17 6 0 2.581172 -0.021239 0.228926 18 1 0 0.427648 -1.299265 -1.727876 19 1 0 0.452943 1.381851 -1.664232 20 1 0 3.513619 -0.016222 -0.362356 21 1 0 2.806822 -0.052344 1.299254 22 8 0 1.794856 -1.153031 -0.127682 23 8 0 1.814972 1.137765 -0.068055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489192 0.9975449 0.9273380 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8683748706 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013060 0.000193 0.004644 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=329173426. 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) = -500.508240456 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 0.000240014 0.000076050 -0.000501800 2 6 -0.001152311 0.000497639 -0.000166713 3 6 0.000854630 -0.001558099 0.000899433 4 6 0.000263070 0.000418336 0.000105073 5 1 -0.000133561 0.000009648 0.000094833 6 1 0.000307472 -0.000056000 -0.000024906 7 1 -0.000174527 -0.000163076 -0.000056059 8 1 -0.000149116 -0.000052473 -0.000085069 9 6 0.000127385 -0.000735073 0.000150416 10 1 -0.000283606 -0.000017934 -0.000006750 11 1 -0.000148180 -0.000496391 0.000362436 12 6 -0.000472863 0.001622682 -0.000621324 13 1 0.000142346 0.000281656 -0.000179779 14 1 -0.000094581 0.000299156 0.000098639 15 6 0.000000023 -0.000631984 0.000458179 16 6 0.003678565 0.001479113 0.000415911 17 6 -0.000796233 -0.000593348 -0.001622829 18 1 0.000010634 -0.000313599 0.000069693 19 1 0.000157397 0.000118817 0.000263252 20 1 0.000357492 0.000130813 0.000246773 21 1 -0.000142626 -0.000008170 -0.000016645 22 8 0.000092656 0.000156579 0.000405998 23 8 -0.002684080 -0.000464343 -0.000288761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678565 RMS 0.000753366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833632 RMS 0.000347785 Search for a saddle point. Step number 42 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 12 14 15 21 34 35 37 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04226 0.00020 0.00082 0.00291 0.00508 Eigenvalues --- 0.01340 0.01544 0.01645 0.01798 0.02285 Eigenvalues --- 0.02332 0.02633 0.02976 0.03055 0.03277 Eigenvalues --- 0.03749 0.03940 0.04018 0.04103 0.04294 Eigenvalues --- 0.04526 0.05425 0.05591 0.05662 0.06454 Eigenvalues --- 0.06690 0.07158 0.07764 0.07839 0.08591 Eigenvalues --- 0.09728 0.09778 0.10170 0.10459 0.10698 Eigenvalues --- 0.10952 0.11945 0.14296 0.17256 0.18056 Eigenvalues --- 0.20637 0.21422 0.23135 0.23931 0.25213 Eigenvalues --- 0.26818 0.31042 0.31301 0.31410 0.31425 Eigenvalues --- 0.31530 0.31680 0.32071 0.32359 0.32513 Eigenvalues --- 0.33138 0.34874 0.35928 0.36872 0.37566 Eigenvalues --- 0.38193 0.39356 0.53263 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D5 D76 1 0.62585 0.59263 0.13285 -0.12488 -0.11739 D67 D32 D31 D2 D13 1 -0.11708 0.11532 0.11203 -0.11127 0.10597 RFO step: Lambda0=5.889691414D-06 Lambda=-3.23802523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03165845 RMS(Int)= 0.00102085 Iteration 2 RMS(Cart)= 0.00127827 RMS(Int)= 0.00035816 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00035816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61442 -0.00008 0.00000 -0.00039 -0.00043 2.61400 R2 2.66672 0.00010 0.00000 -0.00019 -0.00032 2.66640 R3 2.05281 0.00001 0.00000 0.00000 0.00000 2.05281 R4 2.05693 -0.00002 0.00000 -0.00030 -0.00030 2.05664 R5 2.86463 -0.00007 0.00000 -0.00341 -0.00334 2.86129 R6 4.31017 0.00062 0.00000 0.02891 0.02886 4.33903 R7 2.61044 0.00004 0.00000 0.00008 0.00000 2.61044 R8 2.05605 0.00014 0.00000 0.00034 0.00034 2.05639 R9 2.85589 0.00122 0.00000 0.00897 0.00912 2.86501 R10 4.38947 0.00003 0.00000 -0.05006 -0.05012 4.33935 R11 2.05331 -0.00011 0.00000 -0.00061 -0.00061 2.05270 R12 2.07472 -0.00004 0.00000 -0.00055 -0.00055 2.07416 R13 2.07398 0.00005 0.00000 0.00055 0.00055 2.07453 R14 2.94655 -0.00106 0.00000 -0.00559 -0.00530 2.94125 R15 2.07320 0.00006 0.00000 0.00062 0.00062 2.07382 R16 2.07505 0.00003 0.00000 -0.00041 -0.00041 2.07464 R17 2.61049 0.00105 0.00000 0.00555 0.00545 2.61594 R18 2.04141 0.00013 0.00000 0.00138 0.00138 2.04279 R19 2.62860 -0.00060 0.00000 0.00601 0.00609 2.63469 R20 2.04311 -0.00017 0.00000 -0.00040 -0.00040 2.04272 R21 2.64078 -0.00283 0.00000 -0.01229 -0.01233 2.62845 R22 2.08650 0.00013 0.00000 0.00239 0.00239 2.08889 R23 2.06792 -0.00006 0.00000 -0.00206 -0.00206 2.06587 R24 2.69007 -0.00063 0.00000 -0.00733 -0.00732 2.68275 R25 2.68484 0.00016 0.00000 0.00003 -0.00008 2.68476 A1 2.06708 0.00032 0.00000 0.00475 0.00475 2.07183 A2 2.09470 -0.00010 0.00000 0.00088 0.00084 2.09554 A3 2.09181 -0.00017 0.00000 -0.00253 -0.00258 2.08923 A4 2.07510 -0.00002 0.00000 0.00019 0.00005 2.07516 A5 2.11220 -0.00018 0.00000 -0.00560 -0.00567 2.10653 A6 1.71131 -0.00035 0.00000 -0.01570 -0.01553 1.69578 A7 2.01797 0.00020 0.00000 0.00816 0.00836 2.02632 A8 1.73921 -0.00006 0.00000 -0.00037 -0.00041 1.73879 A9 1.63130 0.00045 0.00000 0.01010 0.00983 1.64112 A10 2.07565 0.00024 0.00000 0.00540 0.00533 2.08097 A11 2.10382 -0.00051 0.00000 -0.00392 -0.00405 2.09977 A12 1.69470 -0.00013 0.00000 0.00097 0.00109 1.69579 A13 2.02796 0.00026 0.00000 -0.00442 -0.00424 2.02371 A14 1.73347 0.00003 0.00000 0.00309 0.00310 1.73657 A15 1.64889 0.00010 0.00000 0.00287 0.00275 1.65165 A16 2.06841 -0.00007 0.00000 0.00018 0.00018 2.06859 A17 2.08999 0.00018 0.00000 0.00088 0.00088 2.09088 A18 2.09876 -0.00009 0.00000 -0.00157 -0.00157 2.09719 A19 1.91844 0.00007 0.00000 0.00384 0.00389 1.92233 A20 1.89013 0.00008 0.00000 -0.00191 -0.00180 1.88833 A21 1.96715 0.00016 0.00000 0.00147 0.00118 1.96833 A22 1.83540 0.00011 0.00000 0.00226 0.00222 1.83762 A23 1.93637 -0.00013 0.00000 -0.00053 -0.00040 1.93596 A24 1.91111 -0.00030 0.00000 -0.00520 -0.00517 1.90595 A25 1.96718 0.00031 0.00000 0.00505 0.00484 1.97203 A26 1.92573 0.00009 0.00000 -0.00174 -0.00164 1.92409 A27 1.88246 -0.00005 0.00000 -0.00108 -0.00105 1.88142 A28 1.93805 -0.00025 0.00000 -0.00092 -0.00084 1.93720 A29 1.90777 -0.00030 0.00000 -0.00396 -0.00391 1.90385 A30 1.83714 0.00018 0.00000 0.00239 0.00236 1.83950 A31 1.86071 0.00012 0.00000 0.00923 0.00916 1.86987 A32 1.53995 0.00002 0.00000 0.00306 0.00300 1.54296 A33 1.78306 -0.00013 0.00000 -0.00388 -0.00336 1.77970 A34 2.22022 0.00003 0.00000 0.00002 0.00006 2.22028 A35 1.90676 0.00001 0.00000 -0.00716 -0.00769 1.89907 A36 2.03646 -0.00006 0.00000 0.00274 0.00303 2.03949 A37 1.87510 -0.00027 0.00000 -0.00633 -0.00631 1.86880 A38 1.54482 -0.00001 0.00000 -0.00350 -0.00344 1.54139 A39 1.80303 -0.00012 0.00000 -0.02123 -0.02089 1.78214 A40 2.21254 0.00007 0.00000 0.00654 0.00646 2.21900 A41 1.89986 0.00024 0.00000 0.00096 0.00019 1.90005 A42 2.03051 -0.00011 0.00000 0.00938 0.00957 2.04008 A43 1.92813 -0.00013 0.00000 0.00168 0.00165 1.92978 A44 1.91340 0.00037 0.00000 0.00643 0.00694 1.92035 A45 1.91749 0.00001 0.00000 0.00143 0.00186 1.91935 A46 1.91381 -0.00048 0.00000 -0.00102 -0.00059 1.91322 A47 1.91648 -0.00034 0.00000 -0.00472 -0.00421 1.91228 A48 1.87374 0.00058 0.00000 -0.00394 -0.00589 1.86785 A49 1.85355 -0.00077 0.00000 -0.01165 -0.01385 1.83970 A50 1.85485 -0.00017 0.00000 -0.01130 -0.01382 1.84103 D1 -2.99053 0.00001 0.00000 0.00576 0.00579 -2.98474 D2 0.58288 -0.00001 0.00000 -0.00347 -0.00351 0.57937 D3 -1.14487 -0.00028 0.00000 -0.00425 -0.00415 -1.14902 D4 -0.10819 0.00019 0.00000 0.01870 0.01872 -0.08948 D5 -2.81797 0.00017 0.00000 0.00947 0.00942 -2.80854 D6 1.73747 -0.00010 0.00000 0.00868 0.00878 1.74625 D7 -0.02604 0.00012 0.00000 0.01950 0.01950 -0.00654 D8 2.87316 0.00020 0.00000 0.01700 0.01699 2.89014 D9 -2.90882 -0.00007 0.00000 0.00607 0.00610 -2.90271 D10 -0.00962 0.00001 0.00000 0.00357 0.00359 -0.00603 D11 -2.67381 -0.00003 0.00000 -0.02832 -0.02828 -2.70209 D12 1.61305 -0.00024 0.00000 -0.03198 -0.03198 1.58107 D13 -0.50400 -0.00003 0.00000 -0.02505 -0.02499 -0.52899 D14 0.88627 0.00000 0.00000 -0.03553 -0.03550 0.85077 D15 -1.11005 -0.00021 0.00000 -0.03920 -0.03920 -1.14925 D16 3.05608 0.00000 0.00000 -0.03227 -0.03221 3.02387 D17 -0.90151 -0.00020 0.00000 -0.04158 -0.04153 -0.94304 D18 -2.89783 -0.00041 0.00000 -0.04524 -0.04523 -2.94306 D19 1.26830 -0.00019 0.00000 -0.03831 -0.03824 1.23006 D20 1.00815 0.00014 0.00000 -0.00971 -0.00970 0.99845 D21 -3.03617 0.00015 0.00000 -0.00540 -0.00541 -3.04158 D22 -0.99867 0.00003 0.00000 0.00149 0.00186 -0.99681 D23 3.12470 0.00000 0.00000 -0.01408 -0.01408 3.11062 D24 -0.91962 0.00001 0.00000 -0.00978 -0.00980 -0.92942 D25 1.11788 -0.00011 0.00000 -0.00289 -0.00252 1.11535 D26 -1.12123 0.00029 0.00000 -0.00354 -0.00337 -1.12460 D27 1.11764 0.00031 0.00000 0.00077 0.00092 1.11855 D28 -3.12806 0.00018 0.00000 0.00766 0.00819 -3.11986 D29 2.98472 0.00013 0.00000 0.00593 0.00594 2.99065 D30 0.08678 0.00001 0.00000 0.00809 0.00811 0.09489 D31 -0.58055 0.00018 0.00000 -0.00290 -0.00287 -0.58341 D32 2.80470 0.00006 0.00000 -0.00074 -0.00070 2.80400 D33 1.15577 0.00011 0.00000 0.00022 0.00014 1.15591 D34 -1.74217 -0.00001 0.00000 0.00238 0.00232 -1.73986 D35 0.59855 -0.00017 0.00000 -0.02597 -0.02599 0.57256 D36 2.77614 -0.00020 0.00000 -0.02476 -0.02477 2.75137 D37 -1.50906 0.00004 0.00000 -0.02343 -0.02341 -1.53246 D38 -2.95565 -0.00011 0.00000 -0.03228 -0.03229 -2.98794 D39 -0.77806 -0.00014 0.00000 -0.03107 -0.03106 -0.80913 D40 1.21993 0.00009 0.00000 -0.02974 -0.02970 1.19023 D41 -1.16351 0.00002 0.00000 -0.02813 -0.02817 -1.19169 D42 1.01407 -0.00001 0.00000 -0.02692 -0.02695 0.98712 D43 3.01206 0.00022 0.00000 -0.02559 -0.02559 2.98648 D44 -0.98377 0.00014 0.00000 -0.00978 -0.00971 -0.99348 D45 3.05712 0.00007 0.00000 -0.01271 -0.01274 3.04438 D46 1.01632 0.00014 0.00000 -0.01592 -0.01628 1.00004 D47 -3.09484 -0.00009 0.00000 -0.01642 -0.01632 -3.11117 D48 0.94605 -0.00015 0.00000 -0.01936 -0.01936 0.92669 D49 -1.09476 -0.00009 0.00000 -0.02257 -0.02289 -1.11764 D50 1.13784 -0.00038 0.00000 -0.01306 -0.01313 1.12471 D51 -1.10445 -0.00045 0.00000 -0.01600 -0.01616 -1.12062 D52 3.13793 -0.00038 0.00000 -0.01921 -0.01969 3.11823 D53 -0.06553 0.00010 0.00000 0.03678 0.03685 -0.02868 D54 -2.23636 -0.00006 0.00000 0.03598 0.03602 -2.20034 D55 2.02755 0.00004 0.00000 0.03596 0.03596 2.06351 D56 2.09440 0.00022 0.00000 0.04250 0.04253 2.13694 D57 -0.07643 0.00006 0.00000 0.04170 0.04170 -0.03473 D58 -2.09571 0.00016 0.00000 0.04168 0.04165 -2.05406 D59 -2.17060 0.00010 0.00000 0.04186 0.04194 -2.12866 D60 1.94175 -0.00006 0.00000 0.04106 0.04111 1.98286 D61 -0.07752 0.00004 0.00000 0.04104 0.04105 -0.03647 D62 -0.01465 -0.00022 0.00000 0.00989 0.00995 -0.00471 D63 -1.78753 -0.00002 0.00000 0.01670 0.01675 -1.77078 D64 1.92673 -0.00037 0.00000 -0.01730 -0.01707 1.90966 D65 1.74334 -0.00008 0.00000 0.02163 0.02162 1.76496 D66 -0.02953 0.00011 0.00000 0.02844 0.02842 -0.00111 D67 -2.59846 -0.00024 0.00000 -0.00555 -0.00540 -2.60386 D68 -1.92922 -0.00013 0.00000 0.01309 0.01288 -1.91635 D69 2.58109 0.00007 0.00000 0.01990 0.01968 2.60077 D70 0.01216 -0.00029 0.00000 -0.01409 -0.01414 -0.00198 D71 -2.12784 -0.00004 0.00000 -0.06440 -0.06412 -2.19196 D72 -0.16183 0.00004 0.00000 -0.05854 -0.05829 -0.22012 D73 2.51149 0.00003 0.00000 -0.06659 -0.06658 2.44491 D74 2.13195 0.00015 0.00000 0.06368 0.06333 2.19529 D75 0.14296 0.00041 0.00000 0.08063 0.08020 0.22316 D76 -2.49301 0.00005 0.00000 0.05130 0.05105 -2.44196 D77 -1.83400 -0.00031 0.00000 0.10549 0.10572 -1.72828 D78 2.32953 -0.00008 0.00000 0.09996 0.09960 2.42914 D79 0.24825 0.00025 0.00000 0.10850 0.10837 0.35663 D80 1.83859 0.00026 0.00000 -0.11092 -0.11126 1.72733 D81 -2.32060 -0.00011 0.00000 -0.11095 -0.11073 -2.43133 D82 -0.24104 -0.00053 0.00000 -0.11713 -0.11717 -0.35822 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.174204 0.001800 NO RMS Displacement 0.031834 0.001200 NO Predicted change in Energy=-1.827255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208139 0.855607 -0.117098 2 6 0 -1.589137 1.520083 -1.268940 3 6 0 -1.586878 -1.214958 -1.270291 4 6 0 -1.203009 -0.555381 -0.118844 5 1 0 -0.706689 1.394728 0.681620 6 1 0 -1.454534 2.598708 -1.322824 7 1 0 -1.453519 -2.293025 -1.334723 8 1 0 -0.693343 -1.094320 0.674694 9 6 0 -2.639097 0.933060 -2.188496 10 1 0 -2.502631 1.312972 -3.209167 11 1 0 -3.621132 1.306046 -1.869690 12 6 0 -2.652515 -0.623238 -2.171865 13 1 0 -2.558258 -1.028106 -3.187502 14 1 0 -3.629093 -0.969905 -1.809375 15 6 0 0.167739 -0.536726 -2.587202 16 6 0 0.169958 0.847560 -2.582502 17 6 0 2.090858 0.150253 -1.670346 18 1 0 -0.204750 -1.187250 -3.366062 19 1 0 -0.199920 1.503426 -3.358068 20 1 0 2.909834 0.153575 -2.412751 21 1 0 2.493730 0.147276 -0.654083 22 8 0 1.267339 -0.990470 -1.859992 23 8 0 1.266589 1.293054 -1.852033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383267 0.000000 3 C 2.400112 2.735042 0.000000 4 C 1.410999 2.404031 1.381387 0.000000 5 H 1.086302 2.144554 3.375670 2.165641 0.000000 6 H 2.133750 1.088326 3.816323 3.385426 2.454921 7 H 3.384776 3.816086 1.088194 2.135539 4.268831 8 H 2.166603 3.378648 2.143811 1.086240 2.489094 9 C 2.518795 1.514132 2.562078 2.925964 3.490688 10 H 3.383162 2.154494 3.314856 3.837950 4.286060 11 H 3.016125 2.129722 3.294378 3.518194 3.874406 12 C 2.914665 2.557317 1.516096 2.514074 4.000100 13 H 3.846893 3.333668 2.157357 3.387748 4.926311 14 H 3.472365 3.263975 2.126336 2.985902 4.509655 15 C 3.151674 3.009134 2.296287 2.823490 3.896195 16 C 2.824435 2.296116 3.010374 3.150063 3.423798 17 C 3.713958 3.947141 3.943297 3.708725 3.860924 18 H 3.966840 3.693792 2.510637 3.455460 4.827243 19 H 3.455439 2.508915 3.697577 3.967045 4.072801 20 H 4.766610 4.839048 4.837201 4.762363 4.918824 21 H 3.807088 4.351144 4.345890 3.800801 3.685502 22 O 3.545937 3.848594 2.923131 3.053444 4.005714 23 O 3.053790 2.923475 3.843282 3.538300 3.213029 6 7 8 9 10 6 H 0.000000 7 H 4.891748 0.000000 8 H 4.267078 2.460186 0.000000 9 C 2.219676 3.541490 4.011743 0.000000 10 H 2.511954 4.197308 4.914565 1.097600 0.000000 11 H 2.581508 4.235333 4.561534 1.097792 1.745076 12 C 3.540757 2.219592 3.487573 1.556444 2.201674 13 H 4.224809 2.500652 4.289388 2.202435 2.341840 14 H 4.207189 2.590186 3.847689 2.178325 2.905144 15 C 3.749849 2.698475 3.419406 3.193363 3.307431 16 C 2.700423 3.749121 3.889153 2.837841 2.784251 17 C 4.322674 4.317969 3.847070 4.822214 4.981971 18 H 4.479984 2.628402 4.071248 3.436338 3.399410 19 H 2.629813 4.480901 4.822335 2.764562 2.315366 20 H 5.119992 5.117308 4.906367 5.607898 5.592250 21 H 4.695267 4.690321 3.669420 5.414591 5.731573 22 O 4.536446 3.061964 3.206195 4.366707 4.619393 23 O 3.064197 4.530624 3.990643 3.936647 4.006149 11 12 13 14 15 11 H 0.000000 12 C 2.179831 0.000000 13 H 2.883504 1.097416 0.000000 14 H 2.276764 1.097854 1.746227 0.000000 15 C 4.273894 2.851985 2.834232 3.899819 0.000000 16 C 3.884672 3.209084 3.365607 4.281786 1.384296 17 C 5.831160 4.832121 5.030365 5.830259 2.238516 18 H 4.486348 2.781325 2.365631 3.767842 1.080996 19 H 3.736163 3.456153 3.464030 4.502781 2.211702 20 H 6.654068 5.621493 5.647711 6.662119 2.833025 21 H 6.341292 5.420442 5.772549 6.330226 3.100814 22 O 5.401039 3.949351 4.049554 4.896737 1.394217 23 O 4.887770 4.374224 4.669123 5.393561 2.257441 16 17 18 19 20 16 C 0.000000 17 C 2.237884 0.000000 18 H 2.212425 3.151854 0.000000 19 H 1.080959 3.150738 2.690692 0.000000 20 H 2.831492 1.105394 3.522392 3.519416 0.000000 21 H 3.099857 1.093209 4.051862 4.050485 1.807234 22 O 2.259341 1.419648 2.115187 3.258312 2.076577 23 O 1.390917 1.420712 3.257150 2.112593 2.076793 21 22 23 21 H 0.000000 22 O 2.062212 0.000000 23 O 2.062466 2.283538 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 -0.817516 0.693891 1.468263 2 6 0 -1.103773 1.365198 0.293175 3 6 0 -1.100259 -1.369787 0.275859 4 6 0 -0.811666 -0.717062 1.458607 5 1 0 -0.382971 1.228243 2.308317 6 1 0 -0.965686 2.444116 0.256798 7 1 0 -0.961643 -2.447462 0.216130 8 1 0 -0.368055 -1.260722 2.287800 9 6 0 -2.075153 0.783694 -0.712245 10 1 0 -1.856221 1.169635 -1.716159 11 1 0 -3.080036 1.154845 -0.472235 12 6 0 -2.089224 -0.772674 -0.705953 13 1 0 -1.912439 -1.171528 -1.712922 14 1 0 -3.091921 -1.121423 -0.426212 15 6 0 0.755442 -0.683875 -0.889831 16 6 0 0.756688 0.700358 -0.876790 17 6 0 2.597261 -0.002454 0.184562 18 1 0 0.447860 -1.329754 -1.700254 19 1 0 0.450889 1.360827 -1.676003 20 1 0 3.473947 0.005214 -0.488684 21 1 0 2.916077 -0.011473 1.230211 22 8 0 1.792392 -1.141984 -0.078221 23 8 0 1.790034 1.141453 -0.056863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599974 1.0004027 0.9275485 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5918654901 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003243 -0.000848 -0.003050 Ang= 0.52 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=329173426. 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) = -500.508323315 A.U. after 12 cycles NFock= 12 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 -0.000193047 0.000213605 0.000269774 2 6 0.000014720 -0.000605849 0.000559854 3 6 -0.001095602 0.000450164 -0.001421143 4 6 0.000233690 0.000426620 0.001002468 5 1 0.000129117 0.000022430 -0.000095671 6 1 -0.000133321 -0.000045833 -0.000125451 7 1 0.000067815 0.000028944 0.000195331 8 1 0.000055913 0.000103737 0.000062876 9 6 0.000139487 0.000163854 -0.000205629 10 1 -0.000068875 0.000145399 -0.000004512 11 1 0.000062441 0.000020630 0.000070100 12 6 0.000296123 -0.000744499 0.000319481 13 1 0.000065456 0.000051597 0.000048713 14 1 0.000028818 -0.000181904 -0.000139264 15 6 -0.000513582 -0.000028936 -0.000219548 16 6 -0.001191808 -0.000699546 -0.000642714 17 6 0.000048520 0.000223470 0.000750583 18 1 0.000195092 0.000090164 -0.000086610 19 1 0.000010159 -0.000007504 -0.000076268 20 1 -0.000260813 -0.000001608 -0.000000837 21 1 -0.000048036 -0.000002488 0.000102892 22 8 0.000218055 -0.000129613 -0.000624109 23 8 0.001939678 0.000507166 0.000259684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939678 RMS 0.000458212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001740745 RMS 0.000215257 Search for a saddle point. Step number 43 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 12 13 14 21 34 35 37 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04251 0.00102 0.00201 0.00366 0.00557 Eigenvalues --- 0.01340 0.01530 0.01630 0.01792 0.02278 Eigenvalues --- 0.02325 0.02622 0.02964 0.03062 0.03324 Eigenvalues --- 0.03749 0.03939 0.04020 0.04109 0.04294 Eigenvalues --- 0.04527 0.05375 0.05597 0.05667 0.06451 Eigenvalues --- 0.06691 0.07149 0.07767 0.07838 0.08645 Eigenvalues --- 0.09721 0.09781 0.10259 0.10493 0.10707 Eigenvalues --- 0.10949 0.11943 0.14272 0.17214 0.17982 Eigenvalues --- 0.20311 0.21433 0.22955 0.23806 0.25204 Eigenvalues --- 0.26515 0.31042 0.31299 0.31410 0.31426 Eigenvalues --- 0.31522 0.31674 0.32072 0.32357 0.32505 Eigenvalues --- 0.33146 0.34711 0.35886 0.36884 0.37569 Eigenvalues --- 0.38210 0.39392 0.53264 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D5 D76 1 0.62972 0.58760 0.13722 -0.12469 -0.11826 D32 D67 D2 D31 D13 1 0.11499 -0.11453 -0.11379 0.11178 0.10761 RFO step: Lambda0=1.402275971D-06 Lambda=-1.19708452D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01643064 RMS(Int)= 0.00032460 Iteration 2 RMS(Cart)= 0.00038966 RMS(Int)= 0.00010265 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00014 0.00000 0.00045 0.00043 2.61443 R2 2.66640 -0.00025 0.00000 -0.00078 -0.00081 2.66559 R3 2.05281 0.00000 0.00000 0.00001 0.00001 2.05282 R4 2.05664 -0.00006 0.00000 -0.00005 -0.00005 2.05658 R5 2.86129 0.00004 0.00000 0.00051 0.00053 2.86183 R6 4.33903 0.00034 0.00000 -0.00218 -0.00219 4.33684 R7 2.61044 0.00114 0.00000 0.00348 0.00346 2.61390 R8 2.05639 -0.00003 0.00000 0.00007 0.00007 2.05646 R9 2.86501 -0.00074 0.00000 -0.00401 -0.00398 2.86102 R10 4.33935 0.00022 0.00000 0.00172 0.00170 4.34106 R11 2.05270 0.00002 0.00000 0.00014 0.00014 2.05284 R12 2.07416 0.00005 0.00000 -0.00003 -0.00003 2.07413 R13 2.07453 -0.00003 0.00000 -0.00002 -0.00002 2.07450 R14 2.94125 0.00024 0.00000 0.00097 0.00102 2.94228 R15 2.07382 -0.00006 0.00000 -0.00002 -0.00002 2.07379 R16 2.07464 -0.00001 0.00000 0.00000 0.00000 2.07464 R17 2.61594 -0.00023 0.00000 -0.00063 -0.00064 2.61530 R18 2.04279 -0.00006 0.00000 -0.00030 -0.00030 2.04248 R19 2.63469 0.00017 0.00000 -0.00286 -0.00286 2.63183 R20 2.04272 0.00005 0.00000 0.00002 0.00002 2.04273 R21 2.62845 0.00174 0.00000 0.00399 0.00400 2.63245 R22 2.08889 -0.00019 0.00000 -0.00107 -0.00107 2.08782 R23 2.06587 0.00008 0.00000 0.00118 0.00118 2.06704 R24 2.68275 0.00025 0.00000 0.00209 0.00207 2.68482 R25 2.68476 -0.00020 0.00000 0.00019 0.00017 2.68493 A1 2.07183 -0.00012 0.00000 -0.00341 -0.00339 2.06844 A2 2.09554 -0.00001 0.00000 0.00063 0.00062 2.09617 A3 2.08923 0.00011 0.00000 0.00201 0.00199 2.09122 A4 2.07516 -0.00013 0.00000 0.00094 0.00092 2.07607 A5 2.10653 0.00023 0.00000 0.00042 0.00040 2.10693 A6 1.69578 0.00027 0.00000 0.00354 0.00356 1.69934 A7 2.02632 -0.00011 0.00000 -0.00323 -0.00320 2.02312 A8 1.73879 -0.00002 0.00000 -0.00087 -0.00086 1.73793 A9 1.64112 -0.00023 0.00000 0.00175 0.00172 1.64284 A10 2.08097 -0.00013 0.00000 -0.00433 -0.00435 2.07662 A11 2.09977 0.00021 0.00000 0.00375 0.00374 2.10351 A12 1.69579 0.00009 0.00000 0.00359 0.00362 1.69941 A13 2.02371 -0.00008 0.00000 0.00099 0.00102 2.02473 A14 1.73657 -0.00006 0.00000 -0.00164 -0.00163 1.73494 A15 1.65165 -0.00002 0.00000 -0.00286 -0.00291 1.64874 A16 2.06859 -0.00017 0.00000 -0.00031 -0.00029 2.06830 A17 2.09088 -0.00005 0.00000 0.00021 0.00020 2.09108 A18 2.09719 0.00021 0.00000 -0.00009 -0.00010 2.09710 A19 1.92233 -0.00003 0.00000 -0.00030 -0.00029 1.92204 A20 1.88833 -0.00008 0.00000 -0.00171 -0.00170 1.88663 A21 1.96833 0.00002 0.00000 0.00056 0.00054 1.96887 A22 1.83762 -0.00001 0.00000 0.00024 0.00024 1.83786 A23 1.93596 0.00006 0.00000 0.00138 0.00138 1.93734 A24 1.90595 0.00003 0.00000 -0.00029 -0.00028 1.90567 A25 1.97203 -0.00017 0.00000 -0.00308 -0.00311 1.96892 A26 1.92409 0.00002 0.00000 0.00049 0.00049 1.92459 A27 1.88142 0.00003 0.00000 0.00226 0.00227 1.88368 A28 1.93720 0.00008 0.00000 -0.00008 -0.00007 1.93714 A29 1.90385 0.00011 0.00000 0.00145 0.00145 1.90531 A30 1.83950 -0.00006 0.00000 -0.00077 -0.00077 1.83872 A31 1.86987 -0.00005 0.00000 -0.00183 -0.00184 1.86803 A32 1.54296 0.00005 0.00000 0.00154 0.00153 1.54449 A33 1.77970 0.00015 0.00000 0.00408 0.00420 1.78391 A34 2.22028 0.00004 0.00000 -0.00110 -0.00106 2.21922 A35 1.89907 -0.00009 0.00000 0.00285 0.00267 1.90174 A36 2.03949 -0.00002 0.00000 -0.00383 -0.00374 2.03575 A37 1.86880 -0.00004 0.00000 0.00022 0.00023 1.86902 A38 1.54139 0.00012 0.00000 0.00299 0.00299 1.54437 A39 1.78214 0.00008 0.00000 0.00672 0.00684 1.78898 A40 2.21900 -0.00010 0.00000 -0.00202 -0.00199 2.21701 A41 1.90005 -0.00001 0.00000 0.00125 0.00106 1.90110 A42 2.04008 0.00004 0.00000 -0.00447 -0.00440 2.03568 A43 1.92978 0.00013 0.00000 -0.00180 -0.00181 1.92797 A44 1.92035 -0.00024 0.00000 -0.00220 -0.00205 1.91830 A45 1.91935 -0.00015 0.00000 -0.00042 -0.00029 1.91906 A46 1.91322 0.00014 0.00000 -0.00034 -0.00022 1.91300 A47 1.91228 0.00006 0.00000 -0.00011 0.00004 1.91232 A48 1.86785 0.00005 0.00000 0.00509 0.00452 1.87237 A49 1.83970 0.00039 0.00000 0.00927 0.00859 1.84829 A50 1.84103 -0.00020 0.00000 0.00795 0.00725 1.84828 D1 -2.98474 -0.00007 0.00000 -0.00200 -0.00200 -2.98674 D2 0.57937 -0.00002 0.00000 0.00376 0.00375 0.58313 D3 -1.14902 0.00004 0.00000 -0.00061 -0.00059 -1.14960 D4 -0.08948 -0.00013 0.00000 -0.00522 -0.00522 -0.09470 D5 -2.80854 -0.00007 0.00000 0.00054 0.00053 -2.80801 D6 1.74625 -0.00002 0.00000 -0.00383 -0.00381 1.74244 D7 -0.00654 -0.00002 0.00000 0.00102 0.00102 -0.00552 D8 2.89014 -0.00004 0.00000 0.00018 0.00018 2.89032 D9 -2.90271 0.00005 0.00000 0.00442 0.00443 -2.89828 D10 -0.00603 0.00003 0.00000 0.00359 0.00359 -0.00245 D11 -2.70209 -0.00017 0.00000 -0.01252 -0.01252 -2.71461 D12 1.58107 -0.00010 0.00000 -0.01171 -0.01171 1.56936 D13 -0.52899 -0.00010 0.00000 -0.01054 -0.01054 -0.53953 D14 0.85077 -0.00011 0.00000 -0.00786 -0.00786 0.84291 D15 -1.14925 -0.00004 0.00000 -0.00705 -0.00705 -1.15631 D16 3.02387 -0.00004 0.00000 -0.00587 -0.00588 3.01799 D17 -0.94304 0.00005 0.00000 -0.00719 -0.00719 -0.95022 D18 -2.94306 0.00012 0.00000 -0.00638 -0.00638 -2.94944 D19 1.23006 0.00012 0.00000 -0.00521 -0.00521 1.22486 D20 0.99845 0.00019 0.00000 0.00417 0.00414 1.00259 D21 -3.04158 0.00012 0.00000 0.00317 0.00317 -3.03841 D22 -0.99681 0.00019 0.00000 -0.00022 -0.00011 -0.99692 D23 3.11062 0.00012 0.00000 0.00590 0.00586 3.11648 D24 -0.92942 0.00005 0.00000 0.00490 0.00489 -0.92453 D25 1.11535 0.00012 0.00000 0.00151 0.00161 1.11697 D26 -1.12460 -0.00004 0.00000 0.00283 0.00282 -1.12178 D27 1.11855 -0.00011 0.00000 0.00183 0.00185 1.12040 D28 -3.11986 -0.00004 0.00000 -0.00156 -0.00143 -3.12129 D29 2.99065 -0.00005 0.00000 -0.00287 -0.00288 2.98778 D30 0.09489 0.00001 0.00000 -0.00207 -0.00207 0.09281 D31 -0.58341 -0.00007 0.00000 -0.00160 -0.00160 -0.58501 D32 2.80400 -0.00002 0.00000 -0.00080 -0.00079 2.80321 D33 1.15591 0.00001 0.00000 -0.00192 -0.00195 1.15397 D34 -1.73986 0.00007 0.00000 -0.00112 -0.00114 -1.74100 D35 0.57256 0.00000 0.00000 -0.00506 -0.00506 0.56750 D36 2.75137 0.00000 0.00000 -0.00707 -0.00708 2.74429 D37 -1.53246 -0.00005 0.00000 -0.00648 -0.00649 -1.53895 D38 -2.98794 -0.00004 0.00000 -0.00512 -0.00512 -2.99306 D39 -0.80913 -0.00004 0.00000 -0.00714 -0.00714 -0.81627 D40 1.19023 -0.00009 0.00000 -0.00655 -0.00655 1.18368 D41 -1.19169 -0.00013 0.00000 -0.00827 -0.00827 -1.19995 D42 0.98712 -0.00014 0.00000 -0.01028 -0.01029 0.97684 D43 2.98648 -0.00018 0.00000 -0.00969 -0.00969 2.97679 D44 -0.99348 0.00001 0.00000 0.00270 0.00273 -0.99075 D45 3.04438 -0.00004 0.00000 0.00368 0.00368 3.04805 D46 1.00004 -0.00004 0.00000 0.00695 0.00684 1.00688 D47 -3.11117 0.00014 0.00000 0.00665 0.00670 -3.10447 D48 0.92669 0.00009 0.00000 0.00764 0.00765 0.93434 D49 -1.11764 0.00009 0.00000 0.01091 0.01080 -1.10684 D50 1.12471 0.00023 0.00000 0.00658 0.00660 1.13131 D51 -1.12062 0.00018 0.00000 0.00757 0.00755 -1.11307 D52 3.11823 0.00018 0.00000 0.01084 0.01070 3.12894 D53 -0.02868 -0.00003 0.00000 0.00977 0.00976 -0.01891 D54 -2.20034 0.00000 0.00000 0.01151 0.01151 -2.18884 D55 2.06351 -0.00003 0.00000 0.01163 0.01162 2.07514 D56 2.13694 -0.00001 0.00000 0.01085 0.01084 2.14778 D57 -0.03473 0.00003 0.00000 0.01259 0.01259 -0.02215 D58 -2.05406 -0.00001 0.00000 0.01271 0.01270 -2.04136 D59 -2.12866 0.00003 0.00000 0.01176 0.01176 -2.11690 D60 1.98286 0.00006 0.00000 0.01350 0.01350 1.99636 D61 -0.03647 0.00003 0.00000 0.01362 0.01362 -0.02285 D62 -0.00471 0.00009 0.00000 -0.00226 -0.00226 -0.00696 D63 -1.77078 0.00002 0.00000 -0.00551 -0.00551 -1.77629 D64 1.90966 0.00015 0.00000 0.00613 0.00619 1.91584 D65 1.76496 0.00013 0.00000 -0.00224 -0.00223 1.76273 D66 -0.00111 0.00006 0.00000 -0.00549 -0.00549 -0.00660 D67 -2.60386 0.00020 0.00000 0.00615 0.00621 -2.59765 D68 -1.91635 -0.00002 0.00000 -0.00736 -0.00741 -1.92376 D69 2.60077 -0.00010 0.00000 -0.01061 -0.01067 2.59010 D70 -0.00198 0.00004 0.00000 0.00103 0.00103 -0.00095 D71 -2.19196 0.00017 0.00000 0.03550 0.03557 -2.15640 D72 -0.22012 0.00015 0.00000 0.03639 0.03646 -0.18366 D73 2.44491 0.00004 0.00000 0.03254 0.03256 2.47747 D74 2.19529 -0.00023 0.00000 -0.03408 -0.03416 2.16112 D75 0.22316 -0.00022 0.00000 -0.03791 -0.03801 0.18515 D76 -2.44196 -0.00005 0.00000 -0.02825 -0.02829 -2.47025 D77 -1.72828 0.00008 0.00000 -0.06128 -0.06122 -1.78950 D78 2.42914 -0.00002 0.00000 -0.05740 -0.05751 2.37163 D79 0.35663 -0.00020 0.00000 -0.06000 -0.06004 0.29659 D80 1.72733 0.00004 0.00000 0.06120 0.06110 1.78843 D81 -2.43133 0.00015 0.00000 0.05863 0.05869 -2.37265 D82 -0.35822 0.00038 0.00000 0.06108 0.06105 -0.29716 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.104114 0.001800 NO RMS Displacement 0.016413 0.001200 NO Predicted change in Energy=-6.118352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198334 0.859104 -0.118014 2 6 0 -1.584569 1.519481 -1.270744 3 6 0 -1.583222 -1.211640 -1.270916 4 6 0 -1.194381 -0.551460 -0.119282 5 1 0 -0.690831 1.399979 0.675684 6 1 0 -1.452594 2.598160 -1.329259 7 1 0 -1.446720 -2.289525 -1.332409 8 1 0 -0.681864 -1.090774 0.672267 9 6 0 -2.641996 0.931650 -2.181651 10 1 0 -2.518033 1.316789 -3.201940 11 1 0 -3.621259 1.300450 -1.849760 12 6 0 -2.650805 -0.625269 -2.170136 13 1 0 -2.553859 -1.026445 -3.186972 14 1 0 -3.626435 -0.977537 -1.810505 15 6 0 0.162802 -0.535610 -2.601878 16 6 0 0.165674 0.848327 -2.594764 17 6 0 2.083465 0.147074 -1.659941 18 1 0 -0.216403 -1.183589 -3.379395 19 1 0 -0.206377 1.504013 -3.369454 20 1 0 2.937053 0.148893 -2.361389 21 1 0 2.438635 0.140849 -0.625396 22 8 0 1.269438 -0.994107 -1.891414 23 8 0 1.274015 1.294157 -1.878273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383497 0.000000 3 C 2.401104 2.731121 0.000000 4 C 1.410570 2.401439 1.383219 0.000000 5 H 1.086306 2.145142 3.377301 2.166483 0.000000 6 H 2.134498 1.088297 3.812485 3.383907 2.456770 7 H 3.383831 3.811998 1.088233 2.134531 4.268049 8 H 2.166405 3.376922 2.145463 1.086317 2.490771 9 C 2.519528 1.514413 2.558150 2.923793 3.491524 10 H 3.385511 2.154520 3.315973 3.839946 4.287372 11 H 3.010698 2.128695 3.286222 3.509111 3.869779 12 C 2.919631 2.558460 1.513989 2.516470 4.005224 13 H 3.848538 3.330643 2.155854 3.388880 4.927323 14 H 3.483310 3.270421 2.126189 2.992768 4.522332 15 C 3.157134 3.008092 2.297189 2.829395 3.900975 16 C 2.827530 2.294957 3.009098 3.152326 3.425456 17 C 3.695230 3.935663 3.929635 3.688611 3.836878 18 H 3.971572 3.691188 2.512899 3.461843 4.831518 19 H 3.460022 2.510824 3.697882 3.970483 4.075373 20 H 4.757999 4.849029 4.844901 4.752503 4.893932 21 H 3.741774 4.301543 4.291999 3.732861 3.615491 22 O 3.559387 3.853402 2.927457 3.067049 4.020484 23 O 3.065989 2.931103 3.848597 3.548708 3.224052 6 7 8 9 10 6 H 0.000000 7 H 4.887690 0.000000 8 H 4.267126 2.457791 0.000000 9 C 2.217770 3.539189 4.009634 0.000000 10 H 2.506793 4.200994 4.917047 1.097583 0.000000 11 H 2.580326 4.228970 4.551771 1.097780 1.745212 12 C 3.540238 2.218412 3.488937 1.556987 2.203142 13 H 4.219199 2.502105 4.289782 2.202856 2.343555 14 H 4.212220 2.588637 3.853242 2.179877 2.903201 15 C 3.748277 2.697838 3.426616 3.193170 3.313356 16 C 2.698557 3.746928 3.892547 2.839123 2.791130 17 C 4.315192 4.301918 3.823416 4.818477 4.991971 18 H 4.475808 2.631905 4.079367 3.433996 3.403069 19 H 2.629184 4.480952 4.826440 2.769606 2.325267 20 H 5.131589 5.120757 4.882255 5.636560 5.641673 21 H 4.655692 4.637087 3.596991 5.372160 5.708763 22 O 4.542010 3.060737 3.223257 4.369450 4.626300 23 O 3.071845 4.532454 4.002326 3.944438 4.016495 11 12 13 14 15 11 H 0.000000 12 C 2.180095 0.000000 13 H 2.888237 1.097404 0.000000 14 H 2.278331 1.097852 1.745701 0.000000 15 C 4.272694 2.847951 2.821968 3.896137 0.000000 16 C 3.885912 3.206922 3.355792 4.281230 1.383958 17 C 5.823245 4.823912 5.021329 5.821544 2.245495 18 H 4.483668 2.774949 2.350621 3.759280 1.080836 19 H 3.743305 3.456506 3.456471 4.503910 2.210323 20 H 6.678272 5.644472 5.675661 6.682192 2.867551 21 H 6.290156 5.373599 5.731426 6.280155 3.089255 22 O 5.402374 3.947408 4.036969 4.896569 1.392703 23 O 4.895361 4.378766 4.663744 5.401814 2.259744 16 17 18 19 20 16 C 0.000000 17 C 2.245789 0.000000 18 H 2.211405 3.164898 0.000000 19 H 1.080968 3.163399 2.687639 0.000000 20 H 2.867789 1.104829 3.571573 3.568431 0.000000 21 H 3.089545 1.093832 4.048194 4.047735 1.806144 22 O 2.259990 1.420744 2.111330 3.256261 2.075636 23 O 1.393033 1.420802 3.257904 2.111687 2.076229 21 22 23 21 H 0.000000 22 O 2.063480 0.000000 23 O 2.063046 2.288306 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 -0.814350 0.708495 1.465606 2 6 0 -1.102618 1.366086 0.283008 3 6 0 -1.098368 -1.365026 0.288684 4 6 0 -0.808810 -0.702063 1.467637 5 1 0 -0.376218 1.251583 2.298167 6 1 0 -0.967318 2.444808 0.233577 7 1 0 -0.956021 -2.442863 0.241192 8 1 0 -0.364356 -1.239159 2.300747 9 6 0 -2.078770 0.775129 -0.712655 10 1 0 -1.869547 1.158377 -1.719649 11 1 0 -3.082941 1.143385 -0.465369 12 6 0 -2.086870 -0.781773 -0.698657 13 1 0 -1.904026 -1.184864 -1.702839 14 1 0 -3.088997 -1.134523 -0.421909 15 6 0 0.753040 -0.689510 -0.891589 16 6 0 0.753836 0.694441 -0.887162 17 6 0 2.586628 -0.002574 0.207649 18 1 0 0.441496 -1.339511 -1.696973 19 1 0 0.447800 1.348116 -1.691863 20 1 0 3.496370 -0.001107 -0.419260 21 1 0 2.853224 -0.006290 1.268489 22 8 0 1.796251 -1.145219 -0.089303 23 8 0 1.797278 1.143071 -0.080625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551085 1.0000903 0.9282806 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3795656852 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003995 -0.000116 -0.000145 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508379456 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000075482 -0.000045702 -0.000155043 2 6 0.000082748 -0.000009171 0.000055819 3 6 0.000277674 -0.000142321 0.000067492 4 6 -0.000073108 0.000092819 -0.000007896 5 1 -0.000002702 -0.000004835 0.000004856 6 1 0.000010652 -0.000001545 0.000005312 7 1 -0.000058920 -0.000018023 0.000044360 8 1 -0.000001196 -0.000000319 -0.000000450 9 6 -0.000036489 0.000045842 0.000010230 10 1 -0.000051129 0.000017173 -0.000004090 11 1 0.000018182 0.000020128 0.000020388 12 6 -0.000088655 0.000082833 0.000009465 13 1 0.000070595 -0.000006416 0.000013329 14 1 -0.000018459 -0.000029240 -0.000068040 15 6 -0.000280236 -0.000098120 0.000265219 16 6 0.000035483 0.000169326 -0.000052103 17 6 0.000184565 0.000032026 0.000126539 18 1 0.000111049 0.000065726 -0.000124525 19 1 0.000029491 0.000014320 0.000000854 20 1 -0.000068962 0.000041371 -0.000009134 21 1 0.000033377 -0.000037025 0.000009265 22 8 0.000049821 -0.000077462 -0.000047763 23 8 -0.000148302 -0.000111385 -0.000164085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280236 RMS 0.000089598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125563 RMS 0.000036036 Search for a saddle point. Step number 44 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 12 14 15 21 34 35 37 39 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04224 0.00069 0.00218 0.00349 0.00487 Eigenvalues --- 0.01335 0.01515 0.01625 0.01792 0.02283 Eigenvalues --- 0.02325 0.02623 0.02958 0.03059 0.03303 Eigenvalues --- 0.03747 0.03938 0.04027 0.04108 0.04291 Eigenvalues --- 0.04507 0.05364 0.05572 0.05677 0.06453 Eigenvalues --- 0.06691 0.07156 0.07770 0.07839 0.08633 Eigenvalues --- 0.09728 0.09815 0.10257 0.10481 0.10707 Eigenvalues --- 0.10974 0.11958 0.14298 0.17293 0.18027 Eigenvalues --- 0.20565 0.21449 0.23123 0.23871 0.25211 Eigenvalues --- 0.26722 0.31042 0.31300 0.31410 0.31426 Eigenvalues --- 0.31530 0.31679 0.32072 0.32358 0.32518 Eigenvalues --- 0.33160 0.34870 0.35910 0.36935 0.37572 Eigenvalues --- 0.38260 0.39448 0.53275 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D5 D76 1 0.62193 0.59417 0.13893 -0.12386 -0.11774 D32 D67 D31 D2 D13 1 0.11540 -0.11504 0.11373 -0.11276 0.10752 RFO step: Lambda0=1.393292030D-07 Lambda=-9.95436839D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00803883 RMS(Int)= 0.00004453 Iteration 2 RMS(Cart)= 0.00005424 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61443 -0.00009 0.00000 -0.00077 -0.00077 2.61366 R2 2.66559 -0.00003 0.00000 -0.00008 -0.00008 2.66551 R3 2.05282 0.00000 0.00000 0.00003 0.00003 2.05285 R4 2.05658 0.00000 0.00000 -0.00006 -0.00006 2.05652 R5 2.86183 -0.00001 0.00000 -0.00001 0.00000 2.86182 R6 4.33684 -0.00001 0.00000 0.00193 0.00193 4.33877 R7 2.61390 -0.00004 0.00000 0.00030 0.00030 2.61421 R8 2.05646 0.00001 0.00000 0.00005 0.00005 2.05651 R9 2.86102 0.00012 0.00000 0.00068 0.00068 2.86170 R10 4.34106 -0.00003 0.00000 0.00115 0.00115 4.34220 R11 2.05284 0.00000 0.00000 0.00001 0.00001 2.05285 R12 2.07413 0.00000 0.00000 -0.00017 -0.00017 2.07396 R13 2.07450 0.00000 0.00000 0.00006 0.00006 2.07457 R14 2.94228 0.00005 0.00000 0.00026 0.00027 2.94255 R15 2.07379 0.00000 0.00000 0.00018 0.00018 2.07397 R16 2.07464 0.00000 0.00000 -0.00007 -0.00007 2.07457 R17 2.61530 0.00008 0.00000 0.00013 0.00012 2.61542 R18 2.04248 0.00001 0.00000 0.00017 0.00017 2.04265 R19 2.63183 0.00010 0.00000 0.00031 0.00031 2.63214 R20 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04272 R21 2.63245 -0.00012 0.00000 -0.00023 -0.00023 2.63222 R22 2.08782 -0.00005 0.00000 -0.00013 -0.00013 2.08770 R23 2.06704 0.00002 0.00000 -0.00003 -0.00003 2.06701 R24 2.68482 0.00007 0.00000 0.00056 0.00057 2.68539 R25 2.68493 0.00006 0.00000 0.00011 0.00011 2.68504 A1 2.06844 0.00008 0.00000 0.00026 0.00024 2.06868 A2 2.09617 -0.00003 0.00000 0.00044 0.00045 2.09661 A3 2.09122 -0.00005 0.00000 -0.00048 -0.00047 2.09075 A4 2.07607 0.00001 0.00000 0.00005 0.00005 2.07613 A5 2.10693 -0.00002 0.00000 -0.00227 -0.00229 2.10464 A6 1.69934 0.00000 0.00000 0.00062 0.00063 1.69997 A7 2.02312 0.00000 0.00000 0.00108 0.00109 2.02422 A8 1.73793 0.00000 0.00000 -0.00099 -0.00099 1.73694 A9 1.64284 0.00001 0.00000 0.00309 0.00308 1.64592 A10 2.07662 0.00004 0.00000 -0.00040 -0.00040 2.07622 A11 2.10351 -0.00006 0.00000 0.00157 0.00155 2.10506 A12 1.69941 0.00002 0.00000 0.00000 0.00001 1.69942 A13 2.02473 0.00002 0.00000 -0.00046 -0.00044 2.02429 A14 1.73494 0.00002 0.00000 0.00238 0.00238 1.73732 A15 1.64874 -0.00003 0.00000 -0.00406 -0.00407 1.64467 A16 2.06830 -0.00001 0.00000 0.00043 0.00042 2.06872 A17 2.09108 0.00001 0.00000 -0.00022 -0.00021 2.09087 A18 2.09710 0.00000 0.00000 -0.00053 -0.00052 2.09658 A19 1.92204 0.00001 0.00000 0.00116 0.00118 1.92322 A20 1.88663 0.00000 0.00000 -0.00174 -0.00172 1.88491 A21 1.96887 -0.00004 0.00000 0.00026 0.00019 1.96906 A22 1.83786 -0.00002 0.00000 0.00025 0.00024 1.83810 A23 1.93734 0.00002 0.00000 -0.00019 -0.00017 1.93717 A24 1.90567 0.00002 0.00000 0.00021 0.00022 1.90590 A25 1.96892 0.00003 0.00000 0.00022 0.00015 1.96907 A26 1.92459 -0.00004 0.00000 -0.00180 -0.00178 1.92281 A27 1.88368 0.00000 0.00000 0.00172 0.00174 1.88542 A28 1.93714 0.00001 0.00000 -0.00002 0.00000 1.93714 A29 1.90531 -0.00001 0.00000 0.00059 0.00060 1.90591 A30 1.83872 0.00000 0.00000 -0.00068 -0.00069 1.83804 A31 1.86803 0.00001 0.00000 0.00001 0.00000 1.86803 A32 1.54449 0.00006 0.00000 0.00059 0.00059 1.54508 A33 1.78391 0.00002 0.00000 0.00278 0.00279 1.78669 A34 2.21922 -0.00005 0.00000 -0.00172 -0.00173 2.21749 A35 1.90174 0.00001 0.00000 -0.00023 -0.00023 1.90151 A36 2.03575 -0.00001 0.00000 0.00030 0.00030 2.03605 A37 1.86902 -0.00001 0.00000 0.00008 0.00006 1.86908 A38 1.54437 0.00000 0.00000 0.00125 0.00126 1.54563 A39 1.78898 0.00003 0.00000 -0.00211 -0.00210 1.78687 A40 2.21701 0.00004 0.00000 0.00046 0.00045 2.21746 A41 1.90110 -0.00004 0.00000 -0.00002 -0.00002 1.90109 A42 2.03568 0.00000 0.00000 -0.00016 -0.00016 2.03552 A43 1.92797 0.00001 0.00000 0.00037 0.00037 1.92834 A44 1.91830 0.00003 0.00000 0.00014 0.00014 1.91844 A45 1.91906 -0.00006 0.00000 -0.00076 -0.00076 1.91831 A46 1.91300 0.00001 0.00000 -0.00006 -0.00006 1.91294 A47 1.91232 0.00009 0.00000 0.00091 0.00091 1.91323 A48 1.87237 -0.00008 0.00000 -0.00064 -0.00063 1.87174 A49 1.84829 0.00000 0.00000 -0.00012 -0.00013 1.84817 A50 1.84828 0.00013 0.00000 0.00027 0.00027 1.84854 D1 -2.98674 0.00001 0.00000 -0.00134 -0.00134 -2.98808 D2 0.58313 0.00002 0.00000 0.00141 0.00140 0.58453 D3 -1.14960 0.00001 0.00000 -0.00212 -0.00211 -1.15172 D4 -0.09470 0.00001 0.00000 -0.00043 -0.00043 -0.09513 D5 -2.80801 0.00002 0.00000 0.00231 0.00230 -2.80571 D6 1.74244 0.00001 0.00000 -0.00121 -0.00120 1.74123 D7 -0.00552 0.00002 0.00000 0.00547 0.00547 -0.00005 D8 2.89032 0.00001 0.00000 0.00397 0.00398 2.89430 D9 -2.89828 0.00002 0.00000 0.00443 0.00443 -2.89385 D10 -0.00245 0.00001 0.00000 0.00294 0.00294 0.00049 D11 -2.71461 -0.00001 0.00000 -0.01629 -0.01628 -2.73089 D12 1.56936 0.00000 0.00000 -0.01623 -0.01623 1.55313 D13 -0.53953 -0.00001 0.00000 -0.01546 -0.01546 -0.55499 D14 0.84291 0.00000 0.00000 -0.01341 -0.01341 0.82950 D15 -1.15631 0.00001 0.00000 -0.01336 -0.01336 -1.16967 D16 3.01799 0.00000 0.00000 -0.01259 -0.01259 3.00540 D17 -0.95022 -0.00001 0.00000 -0.01408 -0.01408 -0.96430 D18 -2.94944 0.00001 0.00000 -0.01402 -0.01403 -2.96347 D19 1.22486 0.00000 0.00000 -0.01326 -0.01326 1.21160 D20 1.00259 -0.00005 0.00000 -0.00641 -0.00640 0.99619 D21 -3.03841 -0.00001 0.00000 -0.00544 -0.00544 -3.04385 D22 -0.99692 -0.00001 0.00000 -0.00548 -0.00548 -1.00240 D23 3.11648 -0.00004 0.00000 -0.00643 -0.00642 3.11006 D24 -0.92453 0.00001 0.00000 -0.00546 -0.00546 -0.92999 D25 1.11697 0.00000 0.00000 -0.00551 -0.00550 1.11146 D26 -1.12178 -0.00004 0.00000 -0.00479 -0.00477 -1.12655 D27 1.12040 0.00001 0.00000 -0.00382 -0.00381 1.11659 D28 -3.12129 0.00000 0.00000 -0.00387 -0.00385 -3.12514 D29 2.98778 0.00002 0.00000 -0.00012 -0.00011 2.98766 D30 0.09281 0.00003 0.00000 0.00134 0.00134 0.09415 D31 -0.58501 0.00000 0.00000 0.00163 0.00164 -0.58337 D32 2.80321 0.00001 0.00000 0.00309 0.00309 2.80631 D33 1.15397 -0.00004 0.00000 -0.00281 -0.00281 1.15115 D34 -1.74100 -0.00002 0.00000 -0.00135 -0.00136 -1.74236 D35 0.56750 -0.00001 0.00000 -0.01586 -0.01586 0.55164 D36 2.74429 0.00000 0.00000 -0.01710 -0.01710 2.72719 D37 -1.53895 -0.00002 0.00000 -0.01790 -0.01789 -1.55684 D38 -2.99306 -0.00003 0.00000 -0.01416 -0.01416 -3.00722 D39 -0.81627 -0.00002 0.00000 -0.01540 -0.01541 -0.83167 D40 1.18368 -0.00004 0.00000 -0.01620 -0.01620 1.16748 D41 -1.19995 -0.00001 0.00000 -0.01366 -0.01366 -1.21361 D42 0.97684 0.00000 0.00000 -0.01490 -0.01490 0.96193 D43 2.97679 -0.00002 0.00000 -0.01570 -0.01569 2.96109 D44 -0.99075 0.00004 0.00000 -0.00538 -0.00538 -0.99613 D45 3.04805 0.00007 0.00000 -0.00376 -0.00375 3.04430 D46 1.00688 0.00006 0.00000 -0.00442 -0.00442 1.00246 D47 -3.10447 -0.00001 0.00000 -0.00556 -0.00557 -3.11004 D48 0.93434 0.00002 0.00000 -0.00394 -0.00394 0.93039 D49 -1.10684 0.00001 0.00000 -0.00460 -0.00461 -1.11145 D50 1.13131 -0.00002 0.00000 -0.00458 -0.00460 1.12671 D51 -1.11307 0.00000 0.00000 -0.00296 -0.00298 -1.11604 D52 3.12894 0.00000 0.00000 -0.00363 -0.00364 3.12529 D53 -0.01891 0.00001 0.00000 0.02092 0.02092 0.00201 D54 -2.18884 0.00003 0.00000 0.02315 0.02316 -2.16568 D55 2.07514 0.00003 0.00000 0.02363 0.02363 2.09877 D56 2.14778 0.00001 0.00000 0.02250 0.02249 2.17027 D57 -0.02215 0.00003 0.00000 0.02472 0.02472 0.00258 D58 -2.04136 0.00003 0.00000 0.02521 0.02520 -2.01616 D59 -2.11690 0.00001 0.00000 0.02281 0.02281 -2.09409 D60 1.99636 0.00003 0.00000 0.02503 0.02505 2.02140 D61 -0.02285 0.00003 0.00000 0.02552 0.02552 0.00267 D62 -0.00696 -0.00001 0.00000 0.00707 0.00707 0.00011 D63 -1.77629 -0.00002 0.00000 0.00513 0.00513 -1.77116 D64 1.91584 0.00000 0.00000 0.00467 0.00468 1.92052 D65 1.76273 0.00006 0.00000 0.00707 0.00706 1.76979 D66 -0.00660 0.00005 0.00000 0.00512 0.00512 -0.00148 D67 -2.59765 0.00007 0.00000 0.00467 0.00466 -2.59299 D68 -1.92376 -0.00004 0.00000 0.00398 0.00398 -1.91978 D69 2.59010 -0.00005 0.00000 0.00203 0.00204 2.59214 D70 -0.00095 -0.00003 0.00000 0.00158 0.00158 0.00063 D71 -2.15640 0.00002 0.00000 -0.00374 -0.00373 -2.16013 D72 -0.18366 0.00004 0.00000 -0.00252 -0.00252 -0.18618 D73 2.47747 -0.00006 0.00000 -0.00593 -0.00594 2.47153 D74 2.16112 0.00001 0.00000 -0.00083 -0.00084 2.16028 D75 0.18515 0.00002 0.00000 0.00008 0.00008 0.18523 D76 -2.47025 0.00002 0.00000 -0.00054 -0.00054 -2.47079 D77 -1.78950 0.00005 0.00000 0.00366 0.00366 -1.78583 D78 2.37163 0.00002 0.00000 0.00315 0.00315 2.37478 D79 0.29659 -0.00005 0.00000 0.00246 0.00246 0.29905 D80 1.78843 -0.00004 0.00000 -0.00220 -0.00220 1.78623 D81 -2.37265 -0.00001 0.00000 -0.00163 -0.00163 -2.37428 D82 -0.29716 0.00001 0.00000 -0.00157 -0.00157 -0.29873 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.042232 0.001800 NO RMS Displacement 0.008039 0.001200 NO Predicted change in Energy=-4.956893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196770 0.859711 -0.118402 2 6 0 -1.582186 1.520087 -1.270917 3 6 0 -1.586758 -1.211661 -1.269291 4 6 0 -1.199066 -0.550813 -0.117460 5 1 0 -0.685990 1.399138 0.674201 6 1 0 -1.446662 2.598223 -1.330703 7 1 0 -1.454409 -2.290251 -1.327846 8 1 0 -0.690465 -1.090948 0.676061 9 6 0 -2.645650 0.933975 -2.175880 10 1 0 -2.535016 1.327201 -3.194519 11 1 0 -3.622614 1.295914 -1.829854 12 6 0 -2.647191 -0.623153 -2.176148 13 1 0 -2.534708 -1.016216 -3.194654 14 1 0 -3.625785 -0.983290 -1.832853 15 6 0 0.163905 -0.540435 -2.597636 16 6 0 0.165161 0.843587 -2.597808 17 6 0 2.084886 0.149617 -1.661100 18 1 0 -0.212184 -1.191505 -3.374209 19 1 0 -0.208617 1.495137 -3.375144 20 1 0 2.936253 0.148458 -2.365139 21 1 0 2.442863 0.149421 -0.627524 22 8 0 1.270841 -0.993645 -1.883933 23 8 0 1.273563 1.294416 -1.884785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.401502 2.731752 0.000000 4 C 1.410526 2.401223 1.383380 0.000000 5 H 1.086323 2.145059 3.377101 2.166167 0.000000 6 H 2.134138 1.088264 3.812954 3.383740 2.456841 7 H 3.383990 3.812905 1.088256 2.134451 4.267347 8 H 2.166238 3.376892 2.145298 1.086322 2.490091 9 C 2.517535 1.514411 2.558693 2.921352 3.489929 10 H 3.387026 2.155304 3.324382 3.844476 4.288480 11 H 3.000676 2.127442 3.278242 3.495180 3.860661 12 C 2.921801 2.558741 1.514348 2.518034 4.007549 13 H 3.843501 3.322784 2.154955 3.386689 4.921354 14 H 3.498014 3.280086 2.127766 3.003094 4.539127 15 C 3.155700 3.009114 2.297795 2.830030 3.897330 16 C 2.828881 2.295978 3.009688 3.155565 3.426242 17 C 3.695053 3.934190 3.935424 3.695642 3.833104 18 H 3.972049 3.695061 2.514068 3.462779 4.829652 19 H 3.462164 2.512984 3.696031 3.972330 4.078516 20 H 4.757688 4.847163 4.848550 4.758351 4.891057 21 H 3.743080 4.300431 4.301425 3.743546 3.611925 22 O 3.555437 3.851546 2.931073 3.068708 4.012311 23 O 3.067837 2.929687 3.852362 3.555588 3.224783 6 7 8 9 10 6 H 0.000000 7 H 4.888481 0.000000 8 H 4.267192 2.457148 0.000000 9 C 2.218472 3.540318 4.007073 0.000000 10 H 2.504760 4.211667 4.922520 1.097493 0.000000 11 H 2.584556 4.220629 4.535882 1.097813 1.745324 12 C 3.540242 2.218459 3.490373 1.557129 2.203075 13 H 4.209790 2.505032 4.288269 2.203055 2.343417 14 H 4.222318 2.584193 3.862945 2.180422 2.895216 15 C 3.748362 2.700585 3.427842 3.200837 3.335942 16 C 2.698569 3.749234 3.897786 2.843739 2.807295 17 C 4.310066 4.311685 3.834566 4.822674 5.008151 18 H 4.479050 2.634002 4.079650 3.446072 3.430994 19 H 2.632355 4.480245 4.830349 2.773493 2.339436 20 H 5.126534 5.128469 4.892659 5.640079 5.657923 21 H 4.649677 4.650934 3.613252 5.376420 5.723278 22 O 4.537885 3.068780 3.226415 4.374912 4.646344 23 O 3.067009 4.538926 4.013141 3.946502 4.027624 11 12 13 14 15 11 H 0.000000 12 C 2.180410 0.000000 13 H 2.896923 1.097500 0.000000 14 H 2.279208 1.097814 1.745289 0.000000 15 C 4.277778 2.843721 2.804516 3.891370 0.000000 16 C 3.891220 3.199757 3.332325 4.277138 1.384023 17 C 5.823919 4.822344 5.005158 5.824495 2.245761 18 H 4.494810 2.772658 2.336041 3.751240 1.080925 19 H 3.752730 3.445488 3.427853 4.494252 2.210621 20 H 6.679964 5.639676 5.654731 6.680159 2.866103 21 H 6.288884 5.376222 5.720584 6.290019 3.090453 22 O 5.402861 3.946344 4.025010 4.896903 1.392867 23 O 4.896485 4.374274 4.643028 5.403170 2.259685 16 17 18 19 20 16 C 0.000000 17 C 2.245965 0.000000 18 H 2.210608 3.163839 0.000000 19 H 1.080962 3.163626 2.686645 0.000000 20 H 2.866407 1.104762 3.567405 3.567052 0.000000 21 H 3.090601 1.093814 4.048658 4.048545 1.806306 22 O 2.259993 1.421046 2.111737 3.256769 2.075947 23 O 1.392912 1.420861 3.256628 2.111472 2.075692 21 22 23 21 H 0.000000 22 O 2.063686 0.000000 23 O 2.063731 2.288063 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 -0.813420 0.705659 1.466353 2 6 0 -1.100542 1.365824 0.285388 3 6 0 -1.101791 -1.365928 0.286275 4 6 0 -0.814009 -0.704866 1.466919 5 1 0 -0.372377 1.245538 2.299485 6 1 0 -0.961794 2.444142 0.237447 7 1 0 -0.963593 -2.444339 0.239019 8 1 0 -0.373854 -1.244552 2.300644 9 6 0 -2.082689 0.778599 -0.706576 10 1 0 -1.886565 1.172199 -1.712113 11 1 0 -3.085934 1.139240 -0.444602 12 6 0 -2.082239 -0.778530 -0.707170 13 1 0 -1.883292 -1.171216 -1.712518 14 1 0 -3.085966 -1.139965 -0.448147 15 6 0 0.754367 -0.692213 -0.888735 16 6 0 0.753889 0.691809 -0.888625 17 6 0 2.588135 0.000013 0.207423 18 1 0 0.446312 -1.343570 -1.694486 19 1 0 0.446558 1.343075 -1.694776 20 1 0 3.496142 0.000078 -0.421880 21 1 0 2.857170 0.000022 1.267634 22 8 0 1.797361 -1.144210 -0.083786 23 8 0 1.797261 1.143853 -0.084116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547849 0.9994885 0.9277693 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2829410355 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000627 0.000241 0.000015 Ang= -0.08 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=329173426. 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) = -500.508383719 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000092058 -0.000092197 0.000095319 2 6 0.000003362 0.000060519 -0.000106069 3 6 0.000107798 0.000102436 0.000139245 4 6 -0.000044239 -0.000065539 -0.000163689 5 1 -0.000018862 0.000008005 0.000008691 6 1 -0.000018899 0.000001547 -0.000033080 7 1 -0.000016689 -0.000000778 -0.000027063 8 1 -0.000008665 -0.000009841 -0.000002125 9 6 0.000012274 0.000017027 0.000006919 10 1 0.000016634 -0.000008330 0.000003411 11 1 -0.000008032 -0.000015663 -0.000003201 12 6 0.000016173 -0.000015551 -0.000023331 13 1 -0.000015155 0.000003885 -0.000007089 14 1 -0.000002246 0.000011792 0.000008171 15 6 -0.000083116 -0.000030691 0.000117637 16 6 0.000016271 -0.000008471 0.000056918 17 6 -0.000125630 -0.000042033 -0.000085601 18 1 0.000035992 -0.000028266 0.000006850 19 1 0.000012636 -0.000011738 -0.000004593 20 1 0.000000474 -0.000016561 0.000009846 21 1 -0.000018814 0.000009362 0.000004875 22 8 0.000020158 0.000054327 -0.000048201 23 8 0.000026518 0.000076759 0.000046159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163689 RMS 0.000052370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152041 RMS 0.000025604 Search for a saddle point. Step number 45 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 12 14 15 21 35 36 37 39 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04191 0.00068 0.00220 0.00335 0.00453 Eigenvalues --- 0.01334 0.01510 0.01622 0.01792 0.02283 Eigenvalues --- 0.02325 0.02623 0.02954 0.03061 0.03303 Eigenvalues --- 0.03749 0.03938 0.04031 0.04106 0.04289 Eigenvalues --- 0.04506 0.05349 0.05553 0.05668 0.06448 Eigenvalues --- 0.06690 0.07154 0.07770 0.07839 0.08624 Eigenvalues --- 0.09725 0.09823 0.10252 0.10479 0.10706 Eigenvalues --- 0.10984 0.11956 0.14300 0.17302 0.18026 Eigenvalues --- 0.20588 0.21452 0.23149 0.23874 0.25213 Eigenvalues --- 0.26726 0.31042 0.31300 0.31410 0.31427 Eigenvalues --- 0.31531 0.31679 0.32072 0.32360 0.32521 Eigenvalues --- 0.33165 0.34880 0.35918 0.37009 0.37575 Eigenvalues --- 0.38342 0.39500 0.53280 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D5 D76 1 0.61007 0.60581 0.13802 -0.12247 -0.11735 D67 D31 D32 D2 D13 1 -0.11704 0.11598 0.11544 -0.11094 0.10980 RFO step: Lambda0=2.390537623D-07 Lambda=-6.78190223D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064357 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 0.00011 0.00000 0.00005 0.00005 2.61371 R2 2.66551 0.00000 0.00000 0.00027 0.00027 2.66578 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R5 2.86182 -0.00002 0.00000 -0.00016 -0.00016 2.86166 R6 4.33877 -0.00007 0.00000 0.00322 0.00322 4.34199 R7 2.61421 -0.00015 0.00000 -0.00054 -0.00054 2.61367 R8 2.05651 0.00000 0.00000 0.00001 0.00001 2.05651 R9 2.86170 0.00001 0.00000 -0.00002 -0.00002 2.86168 R10 4.34220 -0.00008 0.00000 -0.00131 -0.00131 4.34089 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07396 -0.00001 0.00000 -0.00001 -0.00001 2.07395 R13 2.07457 0.00000 0.00000 0.00002 0.00002 2.07458 R14 2.94255 -0.00001 0.00000 -0.00005 -0.00005 2.94249 R15 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07397 R16 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R17 2.61542 0.00002 0.00000 -0.00028 -0.00028 2.61515 R18 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R19 2.63214 -0.00010 0.00000 -0.00009 -0.00009 2.63205 R20 2.04272 -0.00001 0.00000 -0.00008 -0.00008 2.04264 R21 2.63222 -0.00001 0.00000 -0.00013 -0.00013 2.63209 R22 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08769 R23 2.06701 0.00000 0.00000 0.00002 0.00002 2.06703 R24 2.68539 -0.00008 0.00000 -0.00041 -0.00041 2.68498 R25 2.68504 -0.00003 0.00000 0.00009 0.00009 2.68513 A1 2.06868 -0.00004 0.00000 0.00007 0.00007 2.06875 A2 2.09661 0.00001 0.00000 -0.00003 -0.00003 2.09658 A3 2.09075 0.00003 0.00000 0.00011 0.00011 2.09086 A4 2.07613 0.00003 0.00000 0.00052 0.00052 2.07665 A5 2.10464 -0.00002 0.00000 0.00038 0.00038 2.10502 A6 1.69997 -0.00002 0.00000 -0.00074 -0.00073 1.69924 A7 2.02422 -0.00001 0.00000 -0.00028 -0.00028 2.02394 A8 1.73694 0.00000 0.00000 0.00009 0.00009 1.73703 A9 1.64592 0.00001 0.00000 -0.00086 -0.00086 1.64506 A10 2.07622 0.00000 0.00000 0.00027 0.00027 2.07650 A11 2.10506 0.00002 0.00000 0.00000 0.00000 2.10506 A12 1.69942 0.00000 0.00000 0.00005 0.00005 1.69947 A13 2.02429 -0.00002 0.00000 -0.00036 -0.00036 2.02393 A14 1.73732 0.00001 0.00000 -0.00030 -0.00030 1.73703 A15 1.64467 -0.00001 0.00000 0.00044 0.00044 1.64511 A16 2.06872 0.00004 0.00000 0.00003 0.00003 2.06876 A17 2.09087 -0.00001 0.00000 -0.00004 -0.00004 2.09082 A18 2.09658 -0.00003 0.00000 -0.00001 -0.00001 2.09656 A19 1.92322 -0.00001 0.00000 -0.00015 -0.00015 1.92308 A20 1.88491 0.00001 0.00000 0.00021 0.00021 1.88512 A21 1.96906 0.00000 0.00000 0.00008 0.00008 1.96915 A22 1.83810 0.00001 0.00000 0.00003 0.00003 1.83813 A23 1.93717 0.00000 0.00000 0.00004 0.00004 1.93721 A24 1.90590 -0.00002 0.00000 -0.00021 -0.00021 1.90569 A25 1.96907 0.00000 0.00000 0.00007 0.00007 1.96914 A26 1.92281 0.00001 0.00000 0.00024 0.00024 1.92306 A27 1.88542 0.00000 0.00000 -0.00024 -0.00024 1.88518 A28 1.93714 -0.00001 0.00000 0.00001 0.00001 1.93715 A29 1.90591 0.00000 0.00000 -0.00015 -0.00015 1.90576 A30 1.83804 0.00000 0.00000 0.00006 0.00006 1.83810 A31 1.86803 0.00002 0.00000 0.00057 0.00057 1.86860 A32 1.54508 0.00000 0.00000 -0.00010 -0.00010 1.54498 A33 1.78669 0.00000 0.00000 -0.00010 -0.00010 1.78659 A34 2.21749 0.00001 0.00000 0.00040 0.00040 2.21790 A35 1.90151 0.00000 0.00000 -0.00017 -0.00017 1.90135 A36 2.03605 -0.00001 0.00000 -0.00046 -0.00046 2.03559 A37 1.86908 -0.00001 0.00000 -0.00057 -0.00057 1.86851 A38 1.54563 0.00001 0.00000 -0.00045 -0.00045 1.54518 A39 1.78687 -0.00001 0.00000 -0.00051 -0.00051 1.78637 A40 2.21746 -0.00001 0.00000 0.00029 0.00029 2.21775 A41 1.90109 0.00003 0.00000 0.00040 0.00040 1.90148 A42 2.03552 -0.00001 0.00000 0.00012 0.00012 2.03564 A43 1.92834 0.00001 0.00000 -0.00007 -0.00007 1.92827 A44 1.91844 -0.00003 0.00000 -0.00004 -0.00004 1.91840 A45 1.91831 0.00000 0.00000 0.00014 0.00014 1.91844 A46 1.91294 -0.00002 0.00000 0.00004 0.00004 1.91298 A47 1.91323 -0.00004 0.00000 -0.00036 -0.00036 1.91287 A48 1.87174 0.00008 0.00000 0.00031 0.00031 1.87205 A49 1.84817 -0.00002 0.00000 0.00006 0.00006 1.84823 A50 1.84854 -0.00009 0.00000 -0.00045 -0.00045 1.84810 D1 -2.98808 -0.00001 0.00000 0.00025 0.00025 -2.98783 D2 0.58453 -0.00001 0.00000 -0.00133 -0.00133 0.58320 D3 -1.15172 -0.00001 0.00000 0.00005 0.00005 -1.15166 D4 -0.09513 0.00001 0.00000 0.00091 0.00091 -0.09422 D5 -2.80571 0.00000 0.00000 -0.00067 -0.00067 -2.80638 D6 1.74123 0.00000 0.00000 0.00071 0.00071 1.74195 D7 -0.00005 0.00000 0.00000 0.00037 0.00037 0.00032 D8 2.89430 0.00001 0.00000 0.00025 0.00025 2.89455 D9 -2.89385 -0.00001 0.00000 -0.00027 -0.00027 -2.89412 D10 0.00049 -0.00001 0.00000 -0.00038 -0.00038 0.00011 D11 -2.73089 0.00002 0.00000 0.00199 0.00199 -2.72891 D12 1.55313 0.00001 0.00000 0.00191 0.00191 1.55504 D13 -0.55499 0.00002 0.00000 0.00198 0.00198 -0.55301 D14 0.82950 0.00000 0.00000 0.00027 0.00027 0.82977 D15 -1.16967 -0.00001 0.00000 0.00020 0.00020 -1.16947 D16 3.00540 0.00000 0.00000 0.00027 0.00027 3.00567 D17 -0.96430 0.00000 0.00000 0.00067 0.00067 -0.96364 D18 -2.96347 -0.00001 0.00000 0.00060 0.00059 -2.96287 D19 1.21160 0.00000 0.00000 0.00066 0.00066 1.21226 D20 0.99619 -0.00001 0.00000 -0.00015 -0.00015 0.99604 D21 -3.04385 -0.00002 0.00000 -0.00013 -0.00013 -3.04398 D22 -1.00240 -0.00003 0.00000 -0.00016 -0.00016 -1.00256 D23 3.11006 0.00002 0.00000 0.00021 0.00021 3.11027 D24 -0.92999 0.00001 0.00000 0.00024 0.00024 -0.92975 D25 1.11146 0.00000 0.00000 0.00021 0.00021 1.11167 D26 -1.12655 0.00001 0.00000 -0.00025 -0.00025 -1.12680 D27 1.11659 0.00000 0.00000 -0.00023 -0.00023 1.11636 D28 -3.12514 -0.00001 0.00000 -0.00025 -0.00025 -3.12540 D29 2.98766 0.00001 0.00000 0.00023 0.00023 2.98789 D30 0.09415 0.00000 0.00000 0.00034 0.00034 0.09450 D31 -0.58337 0.00001 0.00000 -0.00008 -0.00008 -0.58345 D32 2.80631 0.00000 0.00000 0.00003 0.00003 2.80634 D33 1.15115 0.00000 0.00000 0.00047 0.00047 1.15162 D34 -1.74236 -0.00001 0.00000 0.00059 0.00059 -1.74177 D35 0.55164 0.00000 0.00000 0.00083 0.00083 0.55247 D36 2.72719 0.00000 0.00000 0.00108 0.00108 2.72826 D37 -1.55684 0.00001 0.00000 0.00114 0.00114 -1.55570 D38 -3.00722 0.00000 0.00000 0.00067 0.00067 -3.00655 D39 -0.83167 0.00000 0.00000 0.00092 0.00092 -0.83075 D40 1.16748 0.00001 0.00000 0.00099 0.00099 1.16847 D41 -1.21361 0.00000 0.00000 0.00050 0.00050 -1.21311 D42 0.96193 0.00000 0.00000 0.00075 0.00075 0.96268 D43 2.96109 0.00001 0.00000 0.00081 0.00081 2.96190 D44 -0.99613 -0.00001 0.00000 -0.00035 -0.00035 -0.99649 D45 3.04430 -0.00003 0.00000 -0.00087 -0.00087 3.04343 D46 1.00246 -0.00001 0.00000 -0.00037 -0.00037 1.00209 D47 -3.11004 -0.00001 0.00000 -0.00058 -0.00058 -3.11062 D48 0.93039 -0.00002 0.00000 -0.00109 -0.00109 0.92930 D49 -1.11145 -0.00001 0.00000 -0.00059 -0.00059 -1.11204 D50 1.12671 0.00000 0.00000 -0.00026 -0.00026 1.12645 D51 -1.11604 -0.00001 0.00000 -0.00077 -0.00077 -1.11682 D52 3.12529 0.00001 0.00000 -0.00027 -0.00027 3.12502 D53 0.00201 0.00001 0.00000 -0.00158 -0.00158 0.00043 D54 -2.16568 0.00000 0.00000 -0.00196 -0.00196 -2.16765 D55 2.09877 0.00000 0.00000 -0.00195 -0.00195 2.09681 D56 2.17027 0.00000 0.00000 -0.00168 -0.00168 2.16859 D57 0.00258 -0.00001 0.00000 -0.00207 -0.00207 0.00051 D58 -2.01616 0.00000 0.00000 -0.00205 -0.00205 -2.01821 D59 -2.09409 0.00000 0.00000 -0.00176 -0.00176 -2.09585 D60 2.02140 -0.00001 0.00000 -0.00214 -0.00214 2.01926 D61 0.00267 0.00000 0.00000 -0.00212 -0.00212 0.00054 D62 0.00011 -0.00001 0.00000 0.00014 0.00014 0.00025 D63 -1.77116 -0.00001 0.00000 0.00108 0.00108 -1.77008 D64 1.92052 -0.00001 0.00000 -0.00054 -0.00054 1.91998 D65 1.76979 0.00001 0.00000 0.00066 0.00066 1.77045 D66 -0.00148 0.00001 0.00000 0.00160 0.00160 0.00012 D67 -2.59299 0.00001 0.00000 -0.00002 -0.00002 -2.59300 D68 -1.91978 -0.00002 0.00000 0.00006 0.00006 -1.91972 D69 2.59214 -0.00001 0.00000 0.00100 0.00100 2.59314 D70 0.00063 -0.00002 0.00000 -0.00062 -0.00062 0.00001 D71 -2.16013 0.00000 0.00000 0.00021 0.00021 -2.15991 D72 -0.18618 0.00001 0.00000 0.00074 0.00074 -0.18544 D73 2.47153 0.00000 0.00000 0.00050 0.00050 2.47204 D74 2.16028 0.00000 0.00000 -0.00056 -0.00056 2.15972 D75 0.18523 0.00001 0.00000 0.00017 0.00017 0.18541 D76 -2.47079 0.00000 0.00000 -0.00131 -0.00131 -2.47209 D77 -1.78583 -0.00003 0.00000 -0.00088 -0.00088 -1.78672 D78 2.37478 0.00000 0.00000 -0.00080 -0.00080 2.37399 D79 0.29905 0.00001 0.00000 -0.00056 -0.00056 0.29849 D80 1.78623 0.00001 0.00000 0.00049 0.00049 1.78672 D81 -2.37428 -0.00001 0.00000 0.00025 0.00025 -2.37403 D82 -0.29873 -0.00001 0.00000 0.00027 0.00027 -0.29846 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002782 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-2.195767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196493 0.859609 -0.118325 2 6 0 -1.582875 1.520416 -1.270301 3 6 0 -1.586276 -1.211477 -1.269599 4 6 0 -1.198443 -0.551060 -0.117909 5 1 0 -0.685823 1.398969 0.674394 6 1 0 -1.447640 2.598568 -1.330325 7 1 0 -1.453983 -2.290046 -1.328760 8 1 0 -0.689339 -1.091326 0.675200 9 6 0 -2.645509 0.934110 -2.175968 10 1 0 -2.533828 1.327093 -3.194581 11 1 0 -3.622875 1.296039 -1.831040 12 6 0 -2.647233 -0.622989 -2.175833 13 1 0 -2.535898 -1.016336 -3.194351 14 1 0 -3.625555 -0.982766 -1.831381 15 6 0 0.163755 -0.540468 -2.597684 16 6 0 0.165562 0.843407 -2.598449 17 6 0 2.084444 0.149541 -1.660890 18 1 0 -0.212108 -1.192070 -3.373921 19 1 0 -0.208733 1.495002 -3.375439 20 1 0 2.936385 0.148003 -2.364228 21 1 0 2.441654 0.149725 -0.627035 22 8 0 1.270628 -0.993579 -1.883909 23 8 0 1.273585 1.294603 -1.885207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383115 0.000000 3 C 2.401408 2.731895 0.000000 4 C 1.410670 2.401417 1.383096 0.000000 5 H 1.086323 2.145063 3.377033 2.166365 0.000000 6 H 2.134479 1.088257 3.813050 3.384110 2.457296 7 H 3.384047 3.813089 1.088261 2.134369 4.267497 8 H 2.166340 3.377066 2.145034 1.086322 2.490297 9 C 2.517756 1.514324 2.558716 2.921529 3.490133 10 H 3.386792 2.155119 3.323816 3.844037 4.288270 11 H 3.001865 2.127527 3.278810 3.496350 3.861874 12 C 2.921657 2.558716 1.514335 2.517780 4.007398 13 H 3.843841 3.323451 2.155118 3.386703 4.921754 14 H 3.497035 3.279218 2.127574 3.002204 4.538017 15 C 3.155584 3.009968 2.297101 2.829307 3.897396 16 C 2.829571 2.297684 3.009539 3.155649 3.427099 17 C 3.694354 3.934602 3.934420 3.694453 3.832624 18 H 3.972066 3.696188 2.513342 3.461989 4.829778 19 H 3.462396 2.514064 3.695567 3.972077 4.078969 20 H 4.757221 4.848083 4.847768 4.757251 4.890658 21 H 3.741501 4.299932 4.299997 3.741739 3.610462 22 O 3.555036 3.852164 2.930317 3.067717 4.012095 23 O 3.067960 2.930609 3.852040 3.555381 3.225172 6 7 8 9 10 6 H 0.000000 7 H 4.888618 0.000000 8 H 4.267606 2.457125 0.000000 9 C 2.218202 3.540152 4.007262 0.000000 10 H 2.504376 4.210825 4.922001 1.097489 0.000000 11 H 2.584365 4.220946 4.537222 1.097822 1.745346 12 C 3.540104 2.218210 3.490139 1.557100 2.203073 13 H 4.210276 2.504657 4.288219 2.203034 2.343430 14 H 4.221412 2.584054 3.862136 2.180286 2.895796 15 C 3.749178 2.699679 3.426804 3.200655 3.334820 16 C 2.700212 3.748808 3.897540 2.844088 2.806427 17 C 4.310757 4.310726 3.832876 4.822169 5.006723 18 H 4.480152 2.632582 4.078392 3.446328 3.430558 19 H 2.633484 4.479523 4.829881 2.773303 2.338155 20 H 5.127758 5.127534 4.890801 5.640120 5.657117 21 H 4.649522 4.649826 3.610975 5.375284 5.721355 22 O 4.538607 3.067983 3.224913 4.374633 4.645134 23 O 3.068108 4.538608 4.012656 3.946365 4.026402 11 12 13 14 15 11 H 0.000000 12 C 2.180236 0.000000 13 H 2.896069 1.097496 0.000000 14 H 2.278807 1.097816 1.745327 0.000000 15 C 4.277742 2.843664 2.805457 3.891237 0.000000 16 C 3.891793 3.200116 3.333411 4.277368 1.383877 17 C 5.823822 4.821902 5.005830 5.823683 2.245605 18 H 4.494942 2.772924 2.337333 3.751648 1.080927 19 H 3.752482 3.445464 3.428601 4.494232 2.210608 20 H 6.680283 5.639744 5.656029 6.679942 2.866351 21 H 6.288257 5.375187 5.720737 6.288403 3.090088 22 O 5.402918 3.946162 4.025843 4.896477 1.392822 23 O 4.896760 4.374293 4.643969 5.402859 2.259829 16 17 18 19 20 16 C 0.000000 17 C 2.245568 0.000000 18 H 2.210693 3.163629 0.000000 19 H 1.080919 3.163638 2.687075 0.000000 20 H 2.866341 1.104758 3.567672 3.567734 0.000000 21 H 3.090026 1.093826 4.048241 4.048215 1.806267 22 O 2.259703 1.420830 2.111408 3.256717 2.075732 23 O 1.392841 1.420907 3.256854 2.111449 2.075827 21 22 23 21 H 0.000000 22 O 2.063535 0.000000 23 O 2.063523 2.288184 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 -0.813247 0.705361 1.466544 2 6 0 -1.101459 1.365981 0.286068 3 6 0 -1.101152 -1.365915 0.286000 4 6 0 -0.813287 -0.705308 1.466545 5 1 0 -0.372380 1.245182 2.299807 6 1 0 -0.963103 2.444332 0.237917 7 1 0 -0.962837 -2.444286 0.238081 8 1 0 -0.372530 -1.245115 2.299874 9 6 0 -2.082659 0.778500 -0.706550 10 1 0 -1.885543 1.171931 -1.711955 11 1 0 -3.086251 1.139005 -0.445681 12 6 0 -2.082249 -0.778600 -0.706835 13 1 0 -1.884404 -1.171499 -1.712312 14 1 0 -3.085761 -1.139802 -0.446648 15 6 0 0.754271 -0.692149 -0.888783 16 6 0 0.754235 0.691728 -0.889148 17 6 0 2.587653 0.000187 0.207631 18 1 0 0.446482 -1.344034 -1.694211 19 1 0 0.446281 1.343041 -1.694966 20 1 0 3.496169 0.000008 -0.420930 21 1 0 2.855906 0.000554 1.268054 22 8 0 1.797252 -1.143969 -0.083796 23 8 0 1.797164 1.144215 -0.084437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547080 0.9995957 0.9278446 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2970499959 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000025 -0.000059 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383875 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005949 -0.000012232 -0.000029489 2 6 0.000014205 -0.000005812 0.000010084 3 6 -0.000011823 -0.000018938 0.000004973 4 6 0.000017414 0.000036317 0.000005501 5 1 -0.000005527 -0.000000493 0.000002220 6 1 0.000005879 0.000000955 0.000012398 7 1 0.000003106 -0.000001873 0.000001489 8 1 -0.000004203 -0.000000998 0.000000991 9 6 -0.000011877 -0.000005862 0.000000433 10 1 0.000000531 -0.000004494 -0.000001694 11 1 0.000000123 0.000005340 -0.000005389 12 6 -0.000005195 0.000003335 -0.000015115 13 1 -0.000000224 -0.000001440 -0.000001256 14 1 -0.000000061 0.000000178 -0.000002177 15 6 -0.000004521 -0.000010048 0.000013639 16 6 -0.000019645 0.000032595 -0.000007208 17 6 0.000028336 0.000024580 0.000031884 18 1 0.000002592 0.000012427 -0.000006035 19 1 -0.000003038 0.000004121 0.000002510 20 1 -0.000002424 0.000005812 -0.000004021 21 1 0.000003486 -0.000005376 -0.000000003 22 8 0.000001803 -0.000024347 0.000005618 23 8 -0.000002988 -0.000033747 -0.000019354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036317 RMS 0.000012665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028412 RMS 0.000006076 Search for a saddle point. Step number 46 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 12 14 15 21 35 37 39 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04174 -0.00039 0.00217 0.00322 0.00450 Eigenvalues --- 0.01335 0.01536 0.01623 0.01791 0.02294 Eigenvalues --- 0.02327 0.02623 0.02954 0.03063 0.03298 Eigenvalues --- 0.03750 0.03938 0.04055 0.04103 0.04291 Eigenvalues --- 0.04505 0.05339 0.05530 0.05656 0.06451 Eigenvalues --- 0.06690 0.07153 0.07772 0.07839 0.08613 Eigenvalues --- 0.09727 0.09841 0.10260 0.10480 0.10706 Eigenvalues --- 0.11008 0.11955 0.14300 0.17324 0.18027 Eigenvalues --- 0.20643 0.21455 0.23180 0.23871 0.25212 Eigenvalues --- 0.26738 0.31042 0.31301 0.31410 0.31427 Eigenvalues --- 0.31536 0.31679 0.32072 0.32361 0.32524 Eigenvalues --- 0.33166 0.34900 0.35942 0.37089 0.37577 Eigenvalues --- 0.38442 0.39535 0.53283 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D5 D31 1 0.61670 0.59834 0.13795 -0.12008 0.11896 D67 D76 D32 D13 D2 1 -0.11758 -0.11670 0.11552 0.10996 -0.10923 RFO step: Lambda0=4.454648768D-10 Lambda=-3.88379685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05930617 RMS(Int)= 0.00240210 Iteration 2 RMS(Cart)= 0.00291011 RMS(Int)= 0.00063773 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00063773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61371 -0.00002 0.00000 -0.00287 -0.00278 2.61093 R2 2.66578 -0.00002 0.00000 -0.00369 -0.00352 2.66226 R3 2.05285 0.00000 0.00000 0.00033 0.00033 2.05318 R4 2.05651 0.00000 0.00000 0.00060 0.00060 2.05710 R5 2.86166 0.00001 0.00000 0.00300 0.00300 2.86466 R6 4.34199 -0.00001 0.00000 0.02934 0.02938 4.37137 R7 2.61367 0.00001 0.00000 0.00408 0.00415 2.61782 R8 2.05651 0.00000 0.00000 -0.00005 -0.00005 2.05646 R9 2.86168 0.00001 0.00000 0.00551 0.00547 2.86715 R10 4.34089 0.00000 0.00000 -0.04762 -0.04773 4.29317 R11 2.05285 0.00000 0.00000 -0.00039 -0.00039 2.05247 R12 2.07395 0.00000 0.00000 0.00144 0.00144 2.07540 R13 2.07458 0.00000 0.00000 -0.00026 -0.00026 2.07432 R14 2.94249 0.00000 0.00000 -0.00032 -0.00038 2.94212 R15 2.07397 0.00000 0.00000 -0.00137 -0.00137 2.07260 R16 2.07457 0.00000 0.00000 0.00014 0.00014 2.07471 R17 2.61515 0.00001 0.00000 0.00183 0.00134 2.61649 R18 2.04266 0.00000 0.00000 -0.00005 -0.00005 2.04261 R19 2.63205 0.00003 0.00000 0.00967 0.00952 2.64157 R20 2.04264 0.00000 0.00000 -0.00048 -0.00048 2.04216 R21 2.63209 0.00000 0.00000 -0.01205 -0.01215 2.61994 R22 2.08769 0.00000 0.00000 -0.00004 -0.00004 2.08765 R23 2.06703 0.00000 0.00000 -0.00002 -0.00002 2.06701 R24 2.68498 0.00002 0.00000 0.00642 0.00669 2.69167 R25 2.68513 0.00000 0.00000 -0.00046 -0.00013 2.68499 A1 2.06875 0.00001 0.00000 0.00844 0.00770 2.07644 A2 2.09658 0.00000 0.00000 -0.00454 -0.00421 2.09237 A3 2.09086 -0.00001 0.00000 -0.00198 -0.00158 2.08928 A4 2.07665 -0.00001 0.00000 -0.00967 -0.00961 2.06704 A5 2.10502 0.00000 0.00000 0.01567 0.01433 2.11935 A6 1.69924 0.00000 0.00000 -0.00989 -0.00931 1.68992 A7 2.02394 0.00001 0.00000 0.00479 0.00570 2.02963 A8 1.73703 0.00000 0.00000 0.01496 0.01518 1.75221 A9 1.64506 0.00000 0.00000 -0.03015 -0.03066 1.61440 A10 2.07650 0.00000 0.00000 0.00252 0.00253 2.07902 A11 2.10506 0.00000 0.00000 -0.02043 -0.02176 2.08331 A12 1.69947 -0.00001 0.00000 0.01059 0.01125 1.71072 A13 2.02393 0.00000 0.00000 0.00488 0.00566 2.02959 A14 1.73703 0.00000 0.00000 -0.01156 -0.01146 1.72556 A15 1.64511 0.00000 0.00000 0.03165 0.03114 1.67625 A16 2.06876 0.00000 0.00000 -0.00588 -0.00667 2.06209 A17 2.09082 0.00000 0.00000 0.00363 0.00403 2.09485 A18 2.09656 0.00000 0.00000 0.00477 0.00512 2.10168 A19 1.92308 0.00000 0.00000 -0.00576 -0.00464 1.91844 A20 1.88512 0.00000 0.00000 0.01256 0.01372 1.89884 A21 1.96915 0.00000 0.00000 -0.00297 -0.00669 1.96246 A22 1.83813 0.00000 0.00000 -0.00592 -0.00646 1.83166 A23 1.93721 0.00000 0.00000 -0.00156 -0.00063 1.93658 A24 1.90569 0.00000 0.00000 0.00404 0.00526 1.91095 A25 1.96914 0.00000 0.00000 0.00292 -0.00098 1.96815 A26 1.92306 0.00000 0.00000 0.00763 0.00896 1.93202 A27 1.88518 0.00000 0.00000 -0.01346 -0.01239 1.87279 A28 1.93715 0.00000 0.00000 -0.00109 -0.00001 1.93714 A29 1.90576 0.00000 0.00000 -0.00138 -0.00021 1.90555 A30 1.83810 0.00000 0.00000 0.00502 0.00446 1.84256 A31 1.86860 0.00000 0.00000 0.01169 0.01086 1.87946 A32 1.54498 0.00000 0.00000 0.01714 0.01761 1.56259 A33 1.78659 0.00001 0.00000 -0.01424 -0.01370 1.77289 A34 2.21790 -0.00001 0.00000 -0.01180 -0.01222 2.20568 A35 1.90135 0.00000 0.00000 0.00171 0.00186 1.90320 A36 2.03559 0.00000 0.00000 0.00079 0.00089 2.03649 A37 1.86851 0.00000 0.00000 -0.01016 -0.01102 1.85749 A38 1.54518 0.00000 0.00000 -0.03018 -0.02977 1.51542 A39 1.78637 0.00001 0.00000 0.02782 0.02840 1.81477 A40 2.21775 0.00001 0.00000 0.00941 0.00878 2.22653 A41 1.90148 -0.00001 0.00000 -0.00286 -0.00269 1.89880 A42 2.03564 0.00000 0.00000 0.00286 0.00315 2.03879 A43 1.92827 0.00000 0.00000 0.00082 0.00082 1.92908 A44 1.91840 0.00001 0.00000 0.00189 0.00188 1.92029 A45 1.91844 -0.00001 0.00000 -0.00620 -0.00613 1.91231 A46 1.91298 0.00000 0.00000 0.00150 0.00148 1.91445 A47 1.91287 0.00001 0.00000 0.00606 0.00597 1.91884 A48 1.87205 -0.00002 0.00000 -0.00415 -0.00413 1.86792 A49 1.84823 0.00000 0.00000 0.00136 0.00080 1.84903 A50 1.84810 0.00003 0.00000 0.01343 0.01303 1.86113 D1 -2.98783 0.00000 0.00000 0.01279 0.01236 -2.97547 D2 0.58320 0.00000 0.00000 -0.01661 -0.01727 0.56593 D3 -1.15166 0.00000 0.00000 0.02164 0.02187 -1.12979 D4 -0.09422 0.00000 0.00000 0.02114 0.02091 -0.07331 D5 -2.80638 0.00000 0.00000 -0.00826 -0.00872 -2.81510 D6 1.74195 0.00000 0.00000 0.03000 0.03042 1.77237 D7 0.00032 0.00000 0.00000 -0.03016 -0.03013 -0.02981 D8 2.89455 0.00000 0.00000 -0.01820 -0.01802 2.87653 D9 -2.89412 0.00000 0.00000 -0.03811 -0.03828 -2.93240 D10 0.00011 0.00000 0.00000 -0.02614 -0.02616 -0.02606 D11 -2.72891 0.00000 0.00000 0.12916 0.12960 -2.59930 D12 1.55504 0.00000 0.00000 0.13227 0.13218 1.68722 D13 -0.55301 0.00000 0.00000 0.12050 0.12041 -0.43260 D14 0.82977 0.00000 0.00000 0.10412 0.10423 0.93401 D15 -1.16947 0.00000 0.00000 0.10723 0.10681 -1.06265 D16 3.00567 0.00000 0.00000 0.09546 0.09504 3.10071 D17 -0.96364 0.00000 0.00000 0.10191 0.10198 -0.86166 D18 -2.96287 0.00000 0.00000 0.10502 0.10456 -2.85832 D19 1.21226 0.00000 0.00000 0.09325 0.09278 1.30504 D20 0.99604 0.00000 0.00000 0.04130 0.04126 1.03730 D21 -3.04398 0.00000 0.00000 0.03797 0.03804 -3.00594 D22 -1.00256 0.00001 0.00000 0.03619 0.03617 -0.96639 D23 3.11027 -0.00001 0.00000 0.03226 0.03240 -3.14052 D24 -0.92975 0.00000 0.00000 0.02893 0.02918 -0.90057 D25 1.11167 0.00000 0.00000 0.02715 0.02731 1.13898 D26 -1.12680 0.00000 0.00000 0.03289 0.03364 -1.09316 D27 1.11636 0.00000 0.00000 0.02956 0.03043 1.14679 D28 -3.12540 0.00001 0.00000 0.02778 0.02855 -3.09684 D29 2.98789 0.00000 0.00000 0.01195 0.01220 3.00009 D30 0.09450 0.00000 0.00000 0.00012 0.00020 0.09470 D31 -0.58345 0.00000 0.00000 -0.02097 -0.02020 -0.60365 D32 2.80634 0.00000 0.00000 -0.03280 -0.03220 2.77414 D33 1.15162 0.00000 0.00000 0.01840 0.01812 1.16974 D34 -1.74177 0.00000 0.00000 0.00657 0.00612 -1.73565 D35 0.55247 -0.00001 0.00000 0.12369 0.12358 0.67605 D36 2.72826 0.00000 0.00000 0.13025 0.12975 2.85801 D37 -1.55570 0.00000 0.00000 0.13279 0.13283 -1.42287 D38 -3.00655 0.00000 0.00000 0.09140 0.09158 -2.91496 D39 -0.83075 0.00000 0.00000 0.09796 0.09775 -0.73301 D40 1.16847 0.00000 0.00000 0.10050 0.10083 1.26930 D41 -1.21311 0.00000 0.00000 0.09560 0.09607 -1.11705 D42 0.96268 0.00000 0.00000 0.10216 0.10223 1.06491 D43 2.96190 0.00000 0.00000 0.10470 0.10531 3.06721 D44 -0.99649 0.00000 0.00000 0.04496 0.04488 -0.95161 D45 3.04343 0.00001 0.00000 0.04871 0.04873 3.09216 D46 1.00209 0.00001 0.00000 0.04509 0.04499 1.04708 D47 -3.11062 0.00000 0.00000 0.04235 0.04212 -3.06849 D48 0.92930 0.00001 0.00000 0.04610 0.04597 0.97527 D49 -1.11204 0.00000 0.00000 0.04247 0.04223 -1.06981 D50 1.12645 0.00000 0.00000 0.03211 0.03128 1.15773 D51 -1.11682 0.00000 0.00000 0.03586 0.03512 -1.08169 D52 3.12502 0.00000 0.00000 0.03224 0.03139 -3.12677 D53 0.00043 0.00000 0.00000 -0.16030 -0.16012 -0.15969 D54 -2.16765 0.00000 0.00000 -0.17171 -0.17122 -2.33886 D55 2.09681 0.00000 0.00000 -0.17637 -0.17650 1.92032 D56 2.16859 0.00000 0.00000 -0.17134 -0.17166 1.99693 D57 0.00051 0.00000 0.00000 -0.18275 -0.18275 -0.18224 D58 -2.01821 0.00000 0.00000 -0.18740 -0.18803 -2.20625 D59 -2.09585 0.00000 0.00000 -0.17702 -0.17675 -2.27259 D60 2.01926 0.00000 0.00000 -0.18843 -0.18784 1.83143 D61 0.00054 0.00000 0.00000 -0.19309 -0.19312 -0.19258 D62 0.00025 0.00000 0.00000 -0.05277 -0.05280 -0.05255 D63 -1.77008 0.00000 0.00000 -0.00834 -0.00787 -1.77796 D64 1.91998 0.00001 0.00000 -0.02693 -0.02666 1.89332 D65 1.77045 0.00000 0.00000 -0.02561 -0.02611 1.74434 D66 0.00012 0.00000 0.00000 0.01881 0.01882 0.01894 D67 -2.59300 0.00000 0.00000 0.00023 0.00003 -2.59297 D68 -1.91972 0.00000 0.00000 -0.04275 -0.04306 -1.96278 D69 2.59314 0.00000 0.00000 0.00168 0.00186 2.59500 D70 0.00001 0.00000 0.00000 -0.01690 -0.01692 -0.01691 D71 -2.15991 0.00000 0.00000 0.02245 0.02309 -2.13682 D72 -0.18544 0.00000 0.00000 0.02961 0.02961 -0.15583 D73 2.47204 0.00000 0.00000 0.00997 0.00980 2.48183 D74 2.15972 0.00000 0.00000 -0.00134 -0.00191 2.15781 D75 0.18541 0.00000 0.00000 -0.00179 -0.00177 0.18364 D76 -2.47209 0.00000 0.00000 -0.02076 -0.02053 -2.49263 D77 -1.78672 0.00001 0.00000 -0.02389 -0.02382 -1.81053 D78 2.37399 0.00000 0.00000 -0.02708 -0.02700 2.34699 D79 0.29849 -0.00001 0.00000 -0.03275 -0.03256 0.26593 D80 1.78672 0.00000 0.00000 0.01670 0.01674 1.80346 D81 -2.37403 0.00000 0.00000 0.01763 0.01765 -2.35638 D82 -0.29846 0.00000 0.00000 0.02036 0.02031 -0.27815 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.299849 0.001800 NO RMS Displacement 0.059345 0.001200 NO Predicted change in Energy=-1.108779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221647 0.858154 -0.115389 2 6 0 -1.613337 1.521823 -1.262153 3 6 0 -1.549760 -1.209201 -1.283106 4 6 0 -1.169077 -0.549631 -0.125919 5 1 0 -0.750858 1.408491 0.694525 6 1 0 -1.501639 2.604041 -1.298441 7 1 0 -1.390678 -2.283186 -1.357247 8 1 0 -0.638917 -1.079597 0.660033 9 6 0 -2.622610 0.918560 -2.218935 10 1 0 -2.410087 1.249254 -3.244428 11 1 0 -3.615307 1.327116 -1.989713 12 6 0 -2.667915 -0.635308 -2.133023 13 1 0 -2.663792 -1.084382 -3.133636 14 1 0 -3.617069 -0.943734 -1.675488 15 6 0 0.149262 -0.510419 -2.619635 16 6 0 0.174327 0.873352 -2.579262 17 6 0 2.086896 0.122001 -1.659319 18 1 0 -0.241705 -1.121396 -3.421007 19 1 0 -0.201647 1.561183 -3.323151 20 1 0 2.947107 0.143937 -2.352143 21 1 0 2.430935 0.079768 -0.621878 22 8 0 1.264431 -1.006907 -1.938525 23 8 0 1.286486 1.279050 -1.857700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381646 0.000000 3 C 2.396909 2.731844 0.000000 4 C 1.408806 2.404021 1.385292 0.000000 5 H 1.086496 2.141332 3.376622 2.163857 0.000000 6 H 2.127471 1.088573 3.813577 3.380985 2.442320 7 H 3.382129 3.812704 1.088232 2.137870 4.271723 8 H 2.166964 3.378118 2.149935 1.086118 2.490844 9 C 2.528092 1.515912 2.560108 2.940929 3.497390 10 H 3.369900 2.153721 3.260513 3.808044 4.277118 11 H 3.076137 2.138957 3.346442 3.602770 3.926425 12 C 2.897061 2.554165 1.517229 2.506457 3.980860 13 H 3.868208 3.376123 2.163587 3.400955 4.952630 14 H 3.379164 3.203866 2.120897 2.923893 4.400578 15 C 3.166011 3.013224 2.271845 2.821024 3.933965 16 C 2.831897 2.313230 2.998253 3.138234 3.443838 17 C 3.724527 3.976049 3.890874 3.661116 3.904931 18 H 3.975677 3.678128 2.507855 3.470525 4.857691 19 H 3.438661 2.498426 3.695162 3.951425 4.057914 20 H 4.784526 4.887157 4.816185 4.730759 4.955424 21 H 3.768790 4.341153 4.236106 3.688117 3.690831 22 O 3.603174 3.890180 2.896579 3.068649 4.102254 23 O 3.082780 2.970284 3.816522 3.517518 3.268237 6 7 8 9 10 6 H 0.000000 7 H 4.888841 0.000000 8 H 4.260177 2.466412 0.000000 9 C 2.223675 3.537138 4.026926 0.000000 10 H 2.539210 4.132648 4.879078 1.098253 0.000000 11 H 2.564369 4.287571 4.655353 1.097683 1.741530 12 C 3.542614 2.224560 3.480717 1.556901 2.203014 13 H 4.280538 2.492690 4.300240 2.202306 2.350000 14 H 4.147761 2.617676 3.787150 2.180005 2.954247 15 C 3.764424 2.666035 3.420733 3.144172 3.168135 16 C 2.728488 3.729114 3.868903 2.820414 2.694984 17 C 4.378166 4.239068 3.775353 4.809067 4.899604 18 H 4.468960 2.632300 4.100538 3.357842 3.217614 19 H 2.622400 4.478588 4.799030 2.737393 2.231749 20 H 5.191700 5.069233 4.840435 5.624903 5.542330 21 H 4.721741 4.552916 3.522984 5.365863 5.628584 22 O 4.593452 3.002729 3.221882 4.346854 4.505300 23 O 3.137197 4.484104 3.950870 3.942267 3.948234 11 12 13 14 15 11 H 0.000000 12 C 2.183848 0.000000 13 H 2.833595 1.096773 0.000000 14 H 2.292487 1.097888 1.747774 0.000000 15 C 4.236191 2.861621 2.916660 3.906971 0.000000 16 C 3.861967 3.248619 3.492130 4.300383 1.384587 17 C 5.837515 4.837990 5.118399 5.802695 2.253128 18 H 4.407380 2.789566 2.439356 3.804141 1.080900 19 H 3.672318 3.510478 3.618990 4.544724 2.215764 20 H 6.678065 5.673069 5.796696 6.687997 2.885770 21 H 6.323282 5.365927 5.798311 6.223826 3.089560 22 O 5.409448 3.954651 4.106730 4.888990 1.397860 23 O 4.903805 4.402029 4.776873 5.386912 2.253003 16 17 18 19 20 16 C 0.000000 17 C 2.251388 0.000000 18 H 2.204685 3.173635 0.000000 19 H 1.080666 3.174431 2.684662 0.000000 20 H 2.876099 1.104739 3.593335 3.586934 0.000000 21 H 3.090859 1.093814 4.052273 4.052401 1.806756 22 O 2.265888 1.424373 2.116437 3.265220 2.080125 23 O 1.386413 1.420836 3.246758 2.107531 2.071382 21 22 23 21 H 0.000000 22 O 2.067644 0.000000 23 O 2.067680 2.287492 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846451 0.723074 1.458103 2 6 0 -1.142439 1.366862 0.271986 3 6 0 -1.057388 -1.363537 0.297615 4 6 0 -0.782909 -0.684216 1.473292 5 1 0 -0.451409 1.288972 2.297255 6 1 0 -1.035913 2.449366 0.229220 7 1 0 -0.884674 -2.437074 0.253612 8 1 0 -0.318777 -1.198306 2.309920 9 6 0 -2.060864 0.741333 -0.759129 10 1 0 -1.762963 1.059101 -1.767315 11 1 0 -3.072602 1.144622 -0.622561 12 6 0 -2.102096 -0.811474 -0.654119 13 1 0 -2.008277 -1.274793 -1.643787 14 1 0 -3.084953 -1.121421 -0.275591 15 6 0 0.745601 -0.669471 -0.897703 16 6 0 0.756999 0.714901 -0.876105 17 6 0 2.588374 -0.006794 0.216583 18 1 0 0.429786 -1.295194 -1.720549 19 1 0 0.441689 1.388756 -1.659902 20 1 0 3.505037 0.012569 -0.399699 21 1 0 2.841807 -0.031207 1.280353 22 8 0 1.801352 -1.146584 -0.115549 23 8 0 1.799682 1.140402 -0.067463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558370 0.9990346 0.9278368 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2931448161 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004968 0.000194 -0.003087 Ang= 0.67 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=329173426. 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) = -500.508078795 A.U. after 12 cycles NFock= 12 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 0.000250089 -0.000452022 0.002348749 2 6 -0.000336770 0.000544141 -0.001394001 3 6 0.000175314 0.000944061 -0.000182077 4 6 -0.000799096 -0.001176173 -0.000655614 5 1 0.000416898 0.000099653 -0.000229141 6 1 -0.000497305 -0.000079067 -0.000841600 7 1 -0.000254391 0.000107558 0.000134541 8 1 0.000180709 0.000119557 0.000011013 9 6 0.000669133 -0.000141474 0.000029920 10 1 -0.000227286 0.000120212 -0.000120542 11 1 -0.000018906 -0.000496319 0.000658906 12 6 0.000582853 0.000098499 0.000648859 13 1 0.000391001 0.000241517 -0.000047677 14 1 -0.000230070 0.000148132 -0.000249474 15 6 -0.000571026 -0.001058597 0.000618935 16 6 0.000179910 -0.001515549 0.000066144 17 6 -0.002379217 -0.001809297 -0.002690447 18 1 0.000578790 -0.000634611 -0.000056115 19 1 0.000642736 -0.000334322 -0.000276341 20 1 0.000091361 -0.000531979 0.000367294 21 1 -0.000363213 0.000343347 0.000114803 22 8 -0.000130080 0.002189710 -0.000965800 23 8 0.001648566 0.003273023 0.002709666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273023 RMS 0.000963979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832089 RMS 0.000505698 Search for a saddle point. Step number 47 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 34 35 42 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04186 0.00042 0.00151 0.00326 0.00476 Eigenvalues --- 0.01337 0.01525 0.01633 0.01804 0.02310 Eigenvalues --- 0.02329 0.02624 0.02953 0.03061 0.03216 Eigenvalues --- 0.03756 0.03939 0.04042 0.04122 0.04291 Eigenvalues --- 0.04481 0.05339 0.05547 0.05674 0.06458 Eigenvalues --- 0.06691 0.07152 0.07775 0.07835 0.08601 Eigenvalues --- 0.09728 0.09834 0.10310 0.10523 0.10725 Eigenvalues --- 0.10999 0.11952 0.14317 0.17278 0.18048 Eigenvalues --- 0.20919 0.21370 0.23237 0.23887 0.25213 Eigenvalues --- 0.26808 0.31042 0.31302 0.31410 0.31427 Eigenvalues --- 0.31545 0.31683 0.32071 0.32361 0.32527 Eigenvalues --- 0.33169 0.35083 0.36112 0.37100 0.37577 Eigenvalues --- 0.38447 0.39567 0.53261 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D5 D67 1 0.61539 0.59811 0.14007 -0.12033 -0.11826 D76 D31 D32 D2 D13 1 -0.11797 0.11763 0.11375 -0.10943 0.10829 RFO step: Lambda0=3.847627662D-06 Lambda=-4.93546686D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03089346 RMS(Int)= 0.00067100 Iteration 2 RMS(Cart)= 0.00081484 RMS(Int)= 0.00018422 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00018422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61093 0.00177 0.00000 0.00307 0.00308 2.61401 R2 2.66226 0.00035 0.00000 0.00314 0.00314 2.66540 R3 2.05318 0.00006 0.00000 -0.00030 -0.00030 2.05288 R4 2.05710 -0.00010 0.00000 -0.00063 -0.00063 2.05648 R5 2.86466 -0.00073 0.00000 -0.00349 -0.00347 2.86119 R6 4.37137 0.00005 0.00000 -0.00743 -0.00743 4.36394 R7 2.61782 -0.00052 0.00000 -0.00260 -0.00261 2.61521 R8 2.05646 -0.00015 0.00000 -0.00012 -0.00012 2.05634 R9 2.86715 -0.00081 0.00000 -0.00594 -0.00593 2.86122 R10 4.29317 -0.00027 0.00000 0.02267 0.02265 4.31581 R11 2.05247 0.00004 0.00000 0.00025 0.00025 2.05272 R12 2.07540 0.00010 0.00000 -0.00068 -0.00068 2.07472 R13 2.07432 -0.00003 0.00000 0.00015 0.00015 2.07447 R14 2.94212 -0.00071 0.00000 -0.00111 -0.00108 2.94104 R15 2.07260 -0.00006 0.00000 0.00058 0.00058 2.07318 R16 2.07471 0.00005 0.00000 0.00001 0.00001 2.07472 R17 2.61649 0.00031 0.00000 0.00028 0.00014 2.61663 R18 2.04261 0.00019 0.00000 0.00060 0.00060 2.04320 R19 2.64157 -0.00264 0.00000 -0.00813 -0.00815 2.63342 R20 2.04216 -0.00025 0.00000 0.00014 0.00014 2.04230 R21 2.61994 0.00172 0.00000 0.01398 0.01392 2.63386 R22 2.08765 -0.00017 0.00000 0.00028 0.00028 2.08794 R23 2.06701 -0.00002 0.00000 -0.00019 -0.00019 2.06682 R24 2.69167 -0.00178 0.00000 -0.00913 -0.00904 2.68263 R25 2.68499 0.00011 0.00000 0.00085 0.00093 2.68593 A1 2.07644 -0.00066 0.00000 -0.00558 -0.00577 2.07068 A2 2.09237 0.00016 0.00000 0.00144 0.00150 2.09387 A3 2.08928 0.00048 0.00000 0.00168 0.00175 2.09103 A4 2.06704 0.00042 0.00000 0.00939 0.00936 2.07639 A5 2.11935 -0.00016 0.00000 -0.00622 -0.00652 2.11283 A6 1.68992 0.00001 0.00000 0.00026 0.00043 1.69036 A7 2.02963 -0.00027 0.00000 -0.00714 -0.00686 2.02278 A8 1.75221 -0.00006 0.00000 -0.00892 -0.00882 1.74339 A9 1.61440 0.00006 0.00000 0.01814 0.01794 1.63234 A10 2.07902 -0.00025 0.00000 -0.00237 -0.00238 2.07664 A11 2.08331 0.00018 0.00000 0.01286 0.01251 2.09582 A12 1.71072 0.00021 0.00000 -0.00518 -0.00497 1.70575 A13 2.02959 0.00004 0.00000 -0.00345 -0.00322 2.02637 A14 1.72556 0.00004 0.00000 0.00418 0.00419 1.72976 A15 1.67625 -0.00019 0.00000 -0.01455 -0.01470 1.66155 A16 2.06209 0.00020 0.00000 0.00435 0.00414 2.06623 A17 2.09485 -0.00022 0.00000 -0.00395 -0.00386 2.09099 A18 2.10168 0.00001 0.00000 -0.00271 -0.00264 2.09904 A19 1.91844 -0.00008 0.00000 0.00162 0.00190 1.92033 A20 1.89884 0.00000 0.00000 -0.00895 -0.00862 1.89021 A21 1.96246 0.00024 0.00000 0.00672 0.00571 1.96816 A22 1.83166 0.00019 0.00000 0.00499 0.00484 1.83651 A23 1.93658 -0.00006 0.00000 0.00091 0.00116 1.93774 A24 1.91095 -0.00030 0.00000 -0.00574 -0.00541 1.90554 A25 1.96815 0.00022 0.00000 0.00185 0.00081 1.96896 A26 1.93202 -0.00003 0.00000 -0.00481 -0.00444 1.92758 A27 1.87279 0.00008 0.00000 0.00680 0.00707 1.87986 A28 1.93714 -0.00019 0.00000 -0.00037 -0.00009 1.93705 A29 1.90555 -0.00018 0.00000 -0.00194 -0.00162 1.90392 A30 1.84256 0.00010 0.00000 -0.00146 -0.00161 1.84094 A31 1.87946 0.00021 0.00000 -0.00589 -0.00604 1.87342 A32 1.56259 0.00012 0.00000 -0.00352 -0.00342 1.55918 A33 1.77289 -0.00002 0.00000 0.00467 0.00488 1.77777 A34 2.20568 0.00027 0.00000 0.00894 0.00886 2.21453 A35 1.90320 -0.00028 0.00000 -0.00333 -0.00336 1.89984 A36 2.03649 -0.00017 0.00000 -0.00257 -0.00252 2.03397 A37 1.85749 -0.00031 0.00000 0.00560 0.00544 1.86293 A38 1.51542 0.00040 0.00000 0.02061 0.02071 1.53613 A39 1.81477 -0.00035 0.00000 -0.02149 -0.02134 1.79343 A40 2.22653 -0.00055 0.00000 -0.00625 -0.00648 2.22006 A41 1.89880 0.00091 0.00000 0.00290 0.00287 1.90167 A42 2.03879 -0.00030 0.00000 -0.00103 -0.00082 2.03797 A43 1.92908 0.00004 0.00000 -0.00042 -0.00042 1.92867 A44 1.92029 -0.00061 0.00000 -0.00277 -0.00278 1.91751 A45 1.91231 0.00040 0.00000 0.00709 0.00724 1.91955 A46 1.91445 -0.00044 0.00000 0.00008 0.00018 1.91463 A47 1.91884 -0.00115 0.00000 -0.00864 -0.00868 1.91015 A48 1.86792 0.00181 0.00000 0.00478 0.00457 1.87248 A49 1.84903 0.00030 0.00000 -0.00068 -0.00110 1.84793 A50 1.86113 -0.00283 0.00000 -0.01706 -0.01740 1.84372 D1 -2.97547 -0.00024 0.00000 -0.00577 -0.00589 -2.98136 D2 0.56593 -0.00014 0.00000 0.00704 0.00686 0.57278 D3 -1.12979 -0.00018 0.00000 -0.01345 -0.01338 -1.14318 D4 -0.07331 -0.00028 0.00000 -0.01707 -0.01713 -0.09045 D5 -2.81510 -0.00018 0.00000 -0.00426 -0.00439 -2.81949 D6 1.77237 -0.00023 0.00000 -0.02475 -0.02463 1.74774 D7 -0.02981 0.00006 0.00000 0.01673 0.01673 -0.01308 D8 2.87653 -0.00001 0.00000 0.00549 0.00554 2.88208 D9 -2.93240 0.00014 0.00000 0.02804 0.02799 -2.90441 D10 -0.02606 0.00008 0.00000 0.01680 0.01680 -0.00926 D11 -2.59930 -0.00010 0.00000 -0.06806 -0.06794 -2.66724 D12 1.68722 -0.00028 0.00000 -0.06993 -0.06995 1.61727 D13 -0.43260 -0.00006 0.00000 -0.06086 -0.06086 -0.49346 D14 0.93401 -0.00015 0.00000 -0.05910 -0.05909 0.87492 D15 -1.06265 -0.00033 0.00000 -0.06097 -0.06110 -1.12376 D16 3.10071 -0.00011 0.00000 -0.05189 -0.05201 3.04870 D17 -0.86166 -0.00007 0.00000 -0.05730 -0.05725 -0.91891 D18 -2.85832 -0.00025 0.00000 -0.05917 -0.05927 -2.91758 D19 1.30504 -0.00003 0.00000 -0.05009 -0.05018 1.25487 D20 1.03730 0.00034 0.00000 -0.01262 -0.01263 1.02466 D21 -3.00594 -0.00016 0.00000 -0.01146 -0.01139 -3.01733 D22 -0.96639 -0.00039 0.00000 -0.00872 -0.00868 -0.97507 D23 -3.14052 0.00077 0.00000 -0.00493 -0.00490 3.13777 D24 -0.90057 0.00027 0.00000 -0.00377 -0.00366 -0.90423 D25 1.13898 0.00003 0.00000 -0.00103 -0.00095 1.13803 D26 -1.09316 0.00050 0.00000 -0.00940 -0.00918 -1.10234 D27 1.14679 0.00000 0.00000 -0.00823 -0.00794 1.13885 D28 -3.09684 -0.00024 0.00000 -0.00549 -0.00524 -3.10208 D29 3.00009 0.00007 0.00000 -0.00647 -0.00639 2.99370 D30 0.09470 0.00017 0.00000 0.00498 0.00502 0.09972 D31 -0.60365 0.00001 0.00000 0.00937 0.00958 -0.59407 D32 2.77414 0.00011 0.00000 0.02083 0.02099 2.79513 D33 1.16974 -0.00004 0.00000 -0.00754 -0.00761 1.16213 D34 -1.73565 0.00006 0.00000 0.00392 0.00380 -1.73185 D35 0.67605 0.00010 0.00000 -0.06335 -0.06333 0.61272 D36 2.85801 -0.00001 0.00000 -0.06617 -0.06628 2.79173 D37 -1.42287 0.00014 0.00000 -0.06659 -0.06656 -1.48944 D38 -2.91496 -0.00003 0.00000 -0.04782 -0.04775 -2.96271 D39 -0.73301 -0.00014 0.00000 -0.05064 -0.05070 -0.78370 D40 1.26930 0.00001 0.00000 -0.05106 -0.05097 1.21832 D41 -1.11705 -0.00008 0.00000 -0.05157 -0.05143 -1.16847 D42 1.06491 -0.00019 0.00000 -0.05439 -0.05438 1.01054 D43 3.06721 -0.00003 0.00000 -0.05481 -0.05465 3.01256 D44 -0.95161 -0.00009 0.00000 -0.01778 -0.01782 -0.96943 D45 3.09216 -0.00048 0.00000 -0.02458 -0.02455 3.06761 D46 1.04708 -0.00033 0.00000 -0.02160 -0.02165 1.02543 D47 -3.06849 0.00010 0.00000 -0.01500 -0.01508 -3.08357 D48 0.97527 -0.00029 0.00000 -0.02180 -0.02181 0.95346 D49 -1.06981 -0.00014 0.00000 -0.01882 -0.01891 -1.08872 D50 1.15773 0.00010 0.00000 -0.00890 -0.00918 1.14854 D51 -1.08169 -0.00029 0.00000 -0.01570 -0.01591 -1.09761 D52 -3.12677 -0.00014 0.00000 -0.01272 -0.01301 -3.13979 D53 -0.15969 0.00010 0.00000 0.08187 0.08193 -0.07777 D54 -2.33886 0.00012 0.00000 0.08712 0.08726 -2.25160 D55 1.92032 0.00021 0.00000 0.09027 0.09024 2.01055 D56 1.99693 0.00013 0.00000 0.08960 0.08952 2.08645 D57 -0.18224 0.00015 0.00000 0.09484 0.09485 -0.08739 D58 -2.20625 0.00024 0.00000 0.09799 0.09783 -2.10842 D59 -2.27259 0.00015 0.00000 0.09278 0.09286 -2.17974 D60 1.83143 0.00017 0.00000 0.09802 0.09819 1.92961 D61 -0.19258 0.00026 0.00000 0.10117 0.10117 -0.09142 D62 -0.05255 -0.00029 0.00000 0.01997 0.01996 -0.03259 D63 -1.77796 -0.00034 0.00000 -0.00943 -0.00930 -1.78726 D64 1.89332 -0.00043 0.00000 -0.00070 -0.00064 1.89268 D65 1.74434 0.00018 0.00000 0.01482 0.01471 1.75905 D66 0.01894 0.00013 0.00000 -0.01458 -0.01456 0.00438 D67 -2.59297 0.00004 0.00000 -0.00585 -0.00590 -2.59887 D68 -1.96278 -0.00024 0.00000 0.01893 0.01875 -1.94403 D69 2.59500 -0.00029 0.00000 -0.01047 -0.01051 2.58449 D70 -0.01691 -0.00038 0.00000 -0.00174 -0.00185 -0.01876 D71 -2.13682 -0.00001 0.00000 -0.01826 -0.01807 -2.15489 D72 -0.15583 0.00011 0.00000 -0.02394 -0.02384 -0.17967 D73 2.48183 -0.00009 0.00000 -0.01602 -0.01605 2.46578 D74 2.15781 0.00005 0.00000 0.02263 0.02242 2.18023 D75 0.18364 0.00019 0.00000 0.02530 0.02518 0.20882 D76 -2.49263 0.00024 0.00000 0.03493 0.03493 -2.45770 D77 -1.81053 -0.00068 0.00000 0.03189 0.03206 -1.77848 D78 2.34699 -0.00005 0.00000 0.03415 0.03425 2.38124 D79 0.26593 0.00052 0.00000 0.04166 0.04189 0.30782 D80 1.80346 0.00030 0.00000 -0.03700 -0.03691 1.76655 D81 -2.35638 -0.00013 0.00000 -0.03848 -0.03836 -2.39473 D82 -0.27815 -0.00023 0.00000 -0.04035 -0.04028 -0.31843 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.156661 0.001800 NO RMS Displacement 0.030887 0.001200 NO Predicted change in Energy=-2.855690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212779 0.862558 -0.115652 2 6 0 -1.603711 1.523123 -1.266422 3 6 0 -1.568443 -1.208116 -1.276009 4 6 0 -1.186207 -0.547649 -0.121502 5 1 0 -0.716493 1.408700 0.681569 6 1 0 -1.483465 2.603335 -1.320766 7 1 0 -1.420725 -2.284228 -1.341333 8 1 0 -0.662275 -1.081067 0.666470 9 6 0 -2.637112 0.925133 -2.197503 10 1 0 -2.477088 1.289690 -3.220666 11 1 0 -3.624664 1.306344 -1.906811 12 6 0 -2.656969 -0.630512 -2.155757 13 1 0 -2.596009 -1.051482 -3.167019 14 1 0 -3.622757 -0.966632 -1.756193 15 6 0 0.157405 -0.524874 -2.606614 16 6 0 0.174101 0.859474 -2.582408 17 6 0 2.085518 0.131071 -1.662249 18 1 0 -0.220694 -1.155533 -3.399290 19 1 0 -0.189999 1.530793 -3.347101 20 1 0 2.929939 0.143257 -2.374700 21 1 0 2.453358 0.104276 -0.632598 22 8 0 1.264433 -1.000873 -1.906696 23 8 0 1.278037 1.286182 -1.846291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383273 0.000000 3 C 2.400129 2.731484 0.000000 4 C 1.410469 2.402758 1.383911 0.000000 5 H 1.086338 2.143575 3.377226 2.166299 0.000000 6 H 2.134450 1.088242 3.812662 3.384567 2.454535 7 H 3.383460 3.812482 1.088166 2.135110 4.269168 8 H 2.166206 3.377008 2.147209 1.086251 2.490403 9 C 2.523241 1.514075 2.557725 2.929845 3.494520 10 H 3.379650 2.153219 3.293382 3.827141 4.282674 11 H 3.036838 2.131043 3.308847 3.545517 3.894566 12 C 2.911524 2.557033 1.514092 2.511614 3.996780 13 H 3.858460 3.350450 2.157857 3.393606 4.939302 14 H 3.441701 3.242731 2.123464 2.963872 4.475629 15 C 3.163425 3.015284 2.283830 2.825172 3.913381 16 C 2.829899 2.309300 3.003010 3.144279 3.427587 17 C 3.715615 3.962941 3.910759 3.679504 3.870024 18 H 3.979849 3.692839 2.515455 3.470682 4.845051 19 H 3.454689 2.515525 3.700156 3.964447 4.064761 20 H 4.773133 4.866856 4.823772 4.743091 4.923270 21 H 3.779256 4.344498 4.279162 3.732647 3.671037 22 O 3.580055 3.873856 2.909622 3.065611 4.053298 23 O 3.062471 2.949044 3.827426 3.522830 3.222302 6 7 8 9 10 6 H 0.000000 7 H 4.888010 0.000000 8 H 4.265945 2.460512 0.000000 9 C 2.217190 3.537319 4.015864 0.000000 10 H 2.514473 4.173810 4.901415 1.097895 0.000000 11 H 2.571063 4.250803 4.593175 1.097762 1.744541 12 C 3.540069 2.219541 3.485222 1.556332 2.203081 13 H 4.243123 2.496815 4.293698 2.201967 2.344804 14 H 4.184594 2.599445 3.827120 2.178307 2.923735 15 C 3.759196 2.680813 3.419694 3.174779 3.257339 16 C 2.716674 3.737191 3.875620 2.838201 2.760663 17 C 4.355037 4.269707 3.800339 4.818742 4.958673 18 H 4.477046 2.636136 4.090348 3.407718 3.332016 19 H 2.632382 4.482430 4.811820 2.770697 2.303235 20 H 5.161482 5.088105 4.863300 5.624481 5.591592 21 H 4.713539 4.606058 3.577678 5.388471 5.693206 22 O 4.569965 3.029308 3.215559 4.360749 4.579539 23 O 3.104346 4.504012 3.960132 3.947417 3.998735 11 12 13 14 15 11 H 0.000000 12 C 2.179408 0.000000 13 H 2.864542 1.097079 0.000000 14 H 2.277962 1.097895 1.746951 0.000000 15 C 4.259945 2.852216 2.858786 3.899742 0.000000 16 C 3.884165 3.227545 3.415704 4.293416 1.384660 17 C 5.835003 4.828535 5.057614 5.813620 2.244929 18 H 4.458177 2.785221 2.388911 3.782787 1.081215 19 H 3.731184 3.489481 3.534043 4.533425 2.212415 20 H 6.673418 5.644484 5.708877 6.674745 2.861316 21 H 6.325419 5.382877 5.766729 6.271242 3.092566 22 O 5.406156 3.946720 4.061279 4.889627 1.393547 23 O 4.903116 4.387910 4.713515 5.394540 2.261378 16 17 18 19 20 16 C 0.000000 17 C 2.242940 0.000000 18 H 2.209844 3.160898 0.000000 19 H 1.080738 3.158470 2.687008 0.000000 20 H 2.854952 1.104890 3.558530 3.550329 0.000000 21 H 3.093072 1.093712 4.048735 4.048557 1.806535 22 O 2.259713 1.419589 2.111247 3.255684 2.074120 23 O 1.393780 1.421330 3.258830 2.113622 2.077083 21 22 23 21 H 0.000000 22 O 2.063546 0.000000 23 O 2.061876 2.287893 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 -0.830519 0.736461 1.452085 2 6 0 -1.127817 1.370181 0.258998 3 6 0 -1.075731 -1.360327 0.310171 4 6 0 -0.795218 -0.673322 1.478309 5 1 0 -0.405825 1.302685 2.276195 6 1 0 -1.009836 2.449934 0.192033 7 1 0 -0.916714 -2.436394 0.280179 8 1 0 -0.335822 -1.186377 2.318351 9 6 0 -2.076246 0.745253 -0.742187 10 1 0 -1.833438 1.089881 -1.755917 11 1 0 -3.086870 1.124797 -0.543023 12 6 0 -2.090328 -0.809309 -0.669341 13 1 0 -1.942588 -1.250532 -1.662859 14 1 0 -3.084124 -1.144515 -0.344717 15 6 0 0.751205 -0.691433 -0.885976 16 6 0 0.757638 0.693207 -0.889755 17 6 0 2.589748 -0.001442 0.201856 18 1 0 0.444401 -1.341155 -1.693911 19 1 0 0.454752 1.345833 -1.696188 20 1 0 3.490664 0.002538 -0.437765 21 1 0 2.870410 -0.004215 1.258940 22 8 0 1.798666 -1.144432 -0.086233 23 8 0 1.793658 1.143420 -0.073303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9569343 0.9996014 0.9276263 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3544380235 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003957 -0.000336 0.000833 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508331380 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.000068160 0.000106837 -0.000185978 2 6 0.000326528 -0.000235332 -0.000009501 3 6 0.000391225 -0.000105672 0.000281595 4 6 0.000025413 0.000066620 -0.000179140 5 1 -0.000032103 -0.000035186 0.000043611 6 1 0.000045732 0.000031952 0.000015086 7 1 -0.000079695 -0.000030341 0.000041366 8 1 -0.000044625 -0.000028941 0.000009985 9 6 -0.000063684 0.000181624 -0.000153576 10 1 -0.000131952 0.000082346 0.000030455 11 1 0.000017802 0.000018990 0.000069694 12 6 -0.000183642 0.000000810 0.000063522 13 1 0.000167249 0.000038711 -0.000012148 14 1 -0.000030833 -0.000140388 -0.000190416 15 6 -0.000026562 0.000765783 0.000051111 16 6 0.000145737 0.000453897 0.000453743 17 6 0.000437373 0.000396452 0.000405972 18 1 -0.000052266 0.000064021 0.000000780 19 1 -0.000061172 0.000084516 0.000036080 20 1 -0.000027395 0.000162845 -0.000000219 21 1 0.000043464 -0.000150730 0.000001410 22 8 0.000110885 -0.000675098 0.000343697 23 8 -0.000909318 -0.001053716 -0.001117132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117132 RMS 0.000297498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131418 RMS 0.000149354 Search for a saddle point. Step number 48 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 12 13 14 34 35 39 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04151 0.00013 0.00203 0.00305 0.00468 Eigenvalues --- 0.01341 0.01552 0.01642 0.01802 0.02311 Eigenvalues --- 0.02329 0.02623 0.02963 0.03063 0.03222 Eigenvalues --- 0.03758 0.03940 0.04045 0.04120 0.04286 Eigenvalues --- 0.04491 0.05341 0.05544 0.05685 0.06472 Eigenvalues --- 0.06691 0.07166 0.07776 0.07839 0.08611 Eigenvalues --- 0.09727 0.09834 0.10326 0.10476 0.10709 Eigenvalues --- 0.11027 0.11960 0.14316 0.17323 0.18036 Eigenvalues --- 0.20946 0.21447 0.23186 0.23871 0.25216 Eigenvalues --- 0.26695 0.31042 0.31302 0.31410 0.31428 Eigenvalues --- 0.31543 0.31681 0.32072 0.32362 0.32527 Eigenvalues --- 0.33183 0.35049 0.36108 0.37104 0.37578 Eigenvalues --- 0.38452 0.39556 0.53273 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.61222 0.59895 0.14211 -0.12102 -0.11871 D5 D31 D32 D13 D2 1 -0.11849 0.11766 0.11297 0.10970 -0.10917 RFO step: Lambda0=4.689846820D-07 Lambda=-2.54561636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06538927 RMS(Int)= 0.00261946 Iteration 2 RMS(Cart)= 0.00327206 RMS(Int)= 0.00068569 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00068568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00012 0.00000 -0.00411 -0.00405 2.60996 R2 2.66540 0.00000 0.00000 0.00231 0.00239 2.66779 R3 2.05288 0.00000 0.00000 0.00004 0.00004 2.05293 R4 2.05648 0.00004 0.00000 0.00038 0.00038 2.05686 R5 2.86119 0.00004 0.00000 0.00123 0.00136 2.86255 R6 4.36394 -0.00021 0.00000 -0.00518 -0.00523 4.35871 R7 2.61521 -0.00019 0.00000 -0.00494 -0.00492 2.61029 R8 2.05634 0.00002 0.00000 0.00063 0.00063 2.05697 R9 2.86122 0.00020 0.00000 0.00273 0.00271 2.86393 R10 4.31581 -0.00014 0.00000 0.01415 0.01408 4.32989 R11 2.05272 0.00000 0.00000 0.00007 0.00007 2.05279 R12 2.07472 -0.00002 0.00000 -0.00180 -0.00180 2.07292 R13 2.07447 0.00001 0.00000 0.00051 0.00051 2.07498 R14 2.94104 0.00017 0.00000 0.00455 0.00469 2.94573 R15 2.07318 0.00000 0.00000 0.00175 0.00175 2.07493 R16 2.07472 0.00000 0.00000 -0.00058 -0.00058 2.07414 R17 2.61663 -0.00025 0.00000 -0.00700 -0.00781 2.60882 R18 2.04320 -0.00002 0.00000 -0.00083 -0.00083 2.04237 R19 2.63342 0.00061 0.00000 0.00528 0.00509 2.63851 R20 2.04230 0.00005 0.00000 0.00031 0.00031 2.04261 R21 2.63386 -0.00113 0.00000 -0.01692 -0.01711 2.61675 R22 2.08794 -0.00002 0.00000 -0.00030 -0.00030 2.08763 R23 2.06682 0.00002 0.00000 -0.00021 -0.00021 2.06661 R24 2.68263 0.00022 0.00000 0.00649 0.00696 2.68959 R25 2.68593 -0.00005 0.00000 -0.00265 -0.00218 2.68375 A1 2.07068 0.00007 0.00000 -0.00211 -0.00296 2.06772 A2 2.09387 0.00002 0.00000 0.00658 0.00697 2.10084 A3 2.09103 -0.00009 0.00000 -0.00144 -0.00107 2.08995 A4 2.07639 -0.00003 0.00000 0.00296 0.00302 2.07941 A5 2.11283 0.00005 0.00000 -0.01193 -0.01310 2.09972 A6 1.69036 0.00001 0.00000 0.01220 0.01261 1.70296 A7 2.02278 -0.00003 0.00000 0.00105 0.00198 2.02475 A8 1.74339 0.00003 0.00000 -0.01001 -0.00971 1.73368 A9 1.63234 -0.00003 0.00000 0.01684 0.01617 1.64851 A10 2.07664 0.00004 0.00000 -0.00238 -0.00238 2.07427 A11 2.09582 0.00000 0.00000 0.01974 0.01850 2.11432 A12 1.70575 0.00002 0.00000 -0.00624 -0.00563 1.70012 A13 2.02637 -0.00003 0.00000 -0.00725 -0.00627 2.02010 A14 1.72976 0.00004 0.00000 0.01388 0.01412 1.74388 A15 1.66155 -0.00008 0.00000 -0.03070 -0.03147 1.63008 A16 2.06623 -0.00001 0.00000 0.00436 0.00349 2.06973 A17 2.09099 0.00003 0.00000 -0.00011 0.00033 2.09133 A18 2.09904 -0.00002 0.00000 -0.00530 -0.00490 2.09415 A19 1.92033 0.00000 0.00000 0.00379 0.00510 1.92543 A20 1.89021 0.00004 0.00000 -0.00947 -0.00842 1.88179 A21 1.96816 -0.00012 0.00000 0.00289 -0.00090 1.96726 A22 1.83651 -0.00005 0.00000 0.00232 0.00175 1.83825 A23 1.93774 0.00008 0.00000 -0.00003 0.00102 1.93876 A24 1.90554 0.00005 0.00000 0.00013 0.00131 1.90685 A25 1.96896 0.00002 0.00000 0.00215 -0.00178 1.96718 A26 1.92758 -0.00004 0.00000 -0.01012 -0.00892 1.91865 A27 1.87986 -0.00001 0.00000 0.00933 0.01052 1.89038 A28 1.93705 -0.00001 0.00000 -0.00155 -0.00048 1.93657 A29 1.90392 0.00005 0.00000 0.00632 0.00750 1.91142 A30 1.84094 -0.00002 0.00000 -0.00604 -0.00660 1.83434 A31 1.87342 0.00002 0.00000 -0.00037 -0.00183 1.87159 A32 1.55918 -0.00002 0.00000 -0.02857 -0.02795 1.53122 A33 1.77777 -0.00012 0.00000 0.01513 0.01595 1.79372 A34 2.21453 -0.00008 0.00000 0.00264 0.00217 2.21671 A35 1.89984 0.00019 0.00000 0.00307 0.00319 1.90303 A36 2.03397 -0.00006 0.00000 0.00357 0.00376 2.03773 A37 1.86293 0.00006 0.00000 0.00406 0.00268 1.86561 A38 1.53613 -0.00006 0.00000 0.00646 0.00695 1.54308 A39 1.79343 0.00008 0.00000 -0.01653 -0.01568 1.77775 A40 2.22006 0.00014 0.00000 0.00339 0.00311 2.22317 A41 1.90167 -0.00022 0.00000 -0.00124 -0.00110 1.90056 A42 2.03797 0.00005 0.00000 0.00004 0.00020 2.03817 A43 1.92867 -0.00001 0.00000 0.00133 0.00134 1.93001 A44 1.91751 0.00022 0.00000 0.00594 0.00598 1.92349 A45 1.91955 -0.00013 0.00000 -0.00683 -0.00676 1.91279 A46 1.91463 0.00000 0.00000 -0.00394 -0.00404 1.91059 A47 1.91015 0.00032 0.00000 0.00982 0.00971 1.91986 A48 1.87248 -0.00040 0.00000 -0.00653 -0.00642 1.86606 A49 1.84793 -0.00031 0.00000 -0.00621 -0.00684 1.84109 A50 1.84372 0.00077 0.00000 0.01261 0.01198 1.85570 D1 -2.98136 0.00003 0.00000 -0.01114 -0.01127 -2.99263 D2 0.57278 0.00004 0.00000 0.01042 0.00989 0.58267 D3 -1.14318 0.00006 0.00000 -0.01469 -0.01417 -1.15734 D4 -0.09045 0.00002 0.00000 0.00213 0.00206 -0.08839 D5 -2.81949 0.00003 0.00000 0.02369 0.02322 -2.79627 D6 1.74774 0.00005 0.00000 -0.00142 -0.00083 1.74690 D7 -0.01308 0.00002 0.00000 0.03913 0.03920 0.02612 D8 2.88208 0.00001 0.00000 0.03368 0.03373 2.91581 D9 -2.90441 0.00001 0.00000 0.02470 0.02477 -2.87964 D10 -0.00926 0.00001 0.00000 0.01925 0.01930 0.01005 D11 -2.66724 -0.00004 0.00000 -0.12122 -0.12078 -2.78802 D12 1.61727 -0.00001 0.00000 -0.12077 -0.12088 1.49639 D13 -0.49346 -0.00002 0.00000 -0.11626 -0.11621 -0.60967 D14 0.87492 -0.00003 0.00000 -0.10084 -0.10063 0.77429 D15 -1.12376 0.00000 0.00000 -0.10039 -0.10074 -1.22449 D16 3.04870 -0.00001 0.00000 -0.09588 -0.09606 2.95263 D17 -0.91891 -0.00004 0.00000 -0.09837 -0.09837 -1.01728 D18 -2.91758 -0.00001 0.00000 -0.09793 -0.09848 -3.01606 D19 1.25487 -0.00003 0.00000 -0.09341 -0.09380 1.16107 D20 1.02466 -0.00012 0.00000 -0.06722 -0.06703 0.95763 D21 -3.01733 0.00002 0.00000 -0.06052 -0.06066 -3.07799 D22 -0.97507 0.00007 0.00000 -0.06022 -0.06006 -1.03514 D23 3.13777 -0.00014 0.00000 -0.06321 -0.06285 3.07491 D24 -0.90423 0.00000 0.00000 -0.05652 -0.05648 -0.96071 D25 1.13803 0.00005 0.00000 -0.05622 -0.05588 1.08215 D26 -1.10234 -0.00017 0.00000 -0.05989 -0.05877 -1.16111 D27 1.13885 -0.00003 0.00000 -0.05320 -0.05240 1.08645 D28 -3.10208 0.00002 0.00000 -0.05290 -0.05180 3.12930 D29 2.99370 0.00000 0.00000 -0.00816 -0.00807 2.98563 D30 0.09972 0.00000 0.00000 -0.00344 -0.00336 0.09636 D31 -0.59407 0.00000 0.00000 0.01521 0.01588 -0.57819 D32 2.79513 0.00001 0.00000 0.01992 0.02059 2.81572 D33 1.16213 -0.00007 0.00000 -0.02003 -0.02059 1.14154 D34 -1.73185 -0.00007 0.00000 -0.01532 -0.01588 -1.74773 D35 0.61272 -0.00003 0.00000 -0.12264 -0.12269 0.49003 D36 2.79173 -0.00006 0.00000 -0.13088 -0.13144 2.66029 D37 -1.48944 -0.00010 0.00000 -0.13815 -0.13816 -1.62759 D38 -2.96271 -0.00001 0.00000 -0.09897 -0.09874 -3.06144 D39 -0.78370 -0.00004 0.00000 -0.10721 -0.10748 -0.89118 D40 1.21832 -0.00008 0.00000 -0.11449 -0.11420 1.10412 D41 -1.16847 -0.00001 0.00000 -0.10080 -0.10021 -1.26868 D42 1.01054 -0.00004 0.00000 -0.10904 -0.10895 0.90158 D43 3.01256 -0.00008 0.00000 -0.11631 -0.11567 2.89688 D44 -0.96943 -0.00002 0.00000 -0.06290 -0.06307 -1.03249 D45 3.06761 0.00007 0.00000 -0.05449 -0.05446 3.01315 D46 1.02543 0.00015 0.00000 -0.05302 -0.05315 0.97227 D47 -3.08357 -0.00008 0.00000 -0.06228 -0.06265 3.13697 D48 0.95346 0.00001 0.00000 -0.05387 -0.05404 0.89942 D49 -1.08872 0.00009 0.00000 -0.05240 -0.05273 -1.14145 D50 1.14854 -0.00004 0.00000 -0.05040 -0.05147 1.09707 D51 -1.09761 0.00005 0.00000 -0.04198 -0.04286 -1.14047 D52 -3.13979 0.00013 0.00000 -0.04051 -0.04156 3.10184 D53 -0.07777 0.00004 0.00000 0.15954 0.15935 0.08159 D54 -2.25160 0.00009 0.00000 0.17249 0.17281 -2.07880 D55 2.01055 0.00008 0.00000 0.17695 0.17665 2.18720 D56 2.08645 0.00002 0.00000 0.16667 0.16618 2.25263 D57 -0.08739 0.00006 0.00000 0.17962 0.17964 0.09225 D58 -2.10842 0.00006 0.00000 0.18408 0.18348 -1.92494 D59 -2.17974 0.00004 0.00000 0.16954 0.16967 -2.01007 D60 1.92961 0.00008 0.00000 0.18250 0.18312 2.11274 D61 -0.09142 0.00008 0.00000 0.18696 0.18697 0.09555 D62 -0.03259 0.00004 0.00000 0.07550 0.07543 0.04284 D63 -1.78726 0.00001 0.00000 0.06201 0.06249 -1.72477 D64 1.89268 0.00007 0.00000 0.05789 0.05822 1.95090 D65 1.75905 -0.00001 0.00000 0.03813 0.03755 1.79660 D66 0.00438 -0.00004 0.00000 0.02464 0.02461 0.02900 D67 -2.59887 0.00002 0.00000 0.02053 0.02035 -2.57852 D68 -1.94403 0.00009 0.00000 0.05689 0.05648 -1.88755 D69 2.58449 0.00005 0.00000 0.04341 0.04354 2.62803 D70 -0.01876 0.00011 0.00000 0.03929 0.03928 0.02052 D71 -2.15489 -0.00008 0.00000 -0.03690 -0.03595 -2.19083 D72 -0.17967 -0.00004 0.00000 -0.02920 -0.02930 -0.20897 D73 2.46578 0.00003 0.00000 -0.01294 -0.01312 2.45266 D74 2.18023 -0.00004 0.00000 -0.03477 -0.03569 2.14454 D75 0.20882 -0.00006 0.00000 -0.03111 -0.03101 0.17781 D76 -2.45770 -0.00004 0.00000 -0.03597 -0.03584 -2.49354 D77 -1.77848 0.00010 0.00000 0.01576 0.01581 -1.76267 D78 2.38124 -0.00002 0.00000 0.01282 0.01290 2.39414 D79 0.30782 -0.00017 0.00000 0.00703 0.00723 0.31505 D80 1.76655 -0.00002 0.00000 0.01266 0.01265 1.77921 D81 -2.39473 0.00008 0.00000 0.01628 0.01622 -2.37851 D82 -0.31843 0.00003 0.00000 0.01322 0.01300 -0.30543 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.324185 0.001800 NO RMS Displacement 0.065369 0.001200 NO Predicted change in Energy=-1.998479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186834 0.858033 -0.115971 2 6 0 -1.571212 1.521914 -1.264464 3 6 0 -1.599386 -1.209214 -1.266368 4 6 0 -1.217128 -0.553370 -0.112353 5 1 0 -0.666118 1.388012 0.676594 6 1 0 -1.420638 2.597879 -1.330300 7 1 0 -1.484628 -2.290391 -1.318533 8 1 0 -0.727998 -1.102199 0.687373 9 6 0 -2.654997 0.947226 -2.153141 10 1 0 -2.588564 1.375910 -3.160660 11 1 0 -3.624279 1.280492 -1.759308 12 6 0 -2.628839 -0.610546 -2.203726 13 1 0 -2.455172 -0.967371 -3.227509 14 1 0 -3.616012 -1.003007 -1.927745 15 6 0 0.167429 -0.561345 -2.573498 16 6 0 0.160365 0.818509 -2.616112 17 6 0 2.087844 0.165817 -1.668141 18 1 0 -0.201104 -1.237517 -3.331819 19 1 0 -0.235397 1.448784 -3.399999 20 1 0 2.928921 0.144307 -2.384068 21 1 0 2.458905 0.205585 -0.640184 22 8 0 1.271767 -0.988459 -1.833569 23 8 0 1.266478 1.293921 -1.932040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381130 0.000000 3 C 2.401484 2.731274 0.000000 4 C 1.411733 2.399903 1.381306 0.000000 5 H 1.086362 2.145887 3.375155 2.166797 0.000000 6 H 2.134555 1.088444 3.811823 3.384551 2.461849 7 H 3.383402 3.813671 1.088501 2.131589 4.263934 8 H 2.167580 3.377372 2.141933 1.086288 2.491003 9 C 2.512672 1.514795 2.559475 2.912743 3.486736 10 H 3.391633 2.156822 3.354054 3.859422 4.291906 11 H 2.969876 2.125615 3.246817 3.445271 3.833522 12 C 2.931694 2.558940 1.515525 2.523894 4.017805 13 H 3.823931 3.291120 2.153353 3.377625 4.898016 14 H 3.556248 3.316078 2.132304 3.041787 4.604500 15 C 3.144535 3.012708 2.291279 2.823880 3.880449 16 C 2.840284 2.306532 3.005028 3.169913 3.442284 17 C 3.689432 3.923091 3.955730 3.722975 3.817833 18 H 3.962912 3.710204 2.494410 3.444608 4.814251 19 H 3.469735 2.519972 3.671212 3.972535 4.099735 20 H 4.753221 4.837614 4.856628 4.778825 4.882496 21 H 3.740575 4.285357 4.343212 3.790493 3.591352 22 O 3.521987 3.835151 2.934957 3.057202 3.962819 23 O 3.083317 2.924059 3.862899 3.590550 3.247885 6 7 8 9 10 6 H 0.000000 7 H 4.888703 0.000000 8 H 4.270987 2.451111 0.000000 9 C 2.219317 3.542386 3.997748 0.000000 10 H 2.491481 4.248985 4.940656 1.096940 0.000000 11 H 2.602997 4.186120 4.477936 1.098034 1.745165 12 C 3.537884 2.216905 3.494764 1.558813 2.205301 13 H 4.169014 2.517246 4.281076 2.204513 2.348027 14 H 4.259459 2.563454 3.897346 2.185809 2.869665 15 C 3.748092 2.700709 3.424557 3.227782 3.419534 16 C 2.705373 3.748996 3.923177 2.856076 2.857243 17 C 4.282348 4.349452 3.883977 4.831186 5.055761 18 H 4.494842 2.609463 4.055839 3.490555 3.543905 19 H 2.647427 4.458084 4.843220 2.767793 2.366429 20 H 5.103833 5.151944 4.935644 5.646073 5.706363 21 H 4.609792 4.716090 3.691755 5.384334 5.761892 22 O 4.512665 3.091602 3.219805 4.389588 4.717369 23 O 3.046800 4.559854 4.071935 3.942975 4.046922 11 12 13 14 15 11 H 0.000000 12 C 2.182759 0.000000 13 H 2.928364 1.098005 0.000000 14 H 2.289718 1.097589 1.743045 0.000000 15 C 4.293288 2.821040 2.733245 3.863481 0.000000 16 C 3.907822 3.161000 3.225555 4.248857 1.380529 17 C 5.820581 4.810061 4.935052 5.828165 2.244198 18 H 4.531147 2.749470 2.272593 3.699731 1.080777 19 H 3.768914 3.376459 3.285569 4.428021 2.210428 20 H 6.680245 5.611687 5.561985 6.660383 2.856513 21 H 6.277976 5.384782 5.676110 6.326383 3.094631 22 O 5.396751 3.936314 3.979144 4.888708 1.396239 23 O 4.893825 4.344457 4.543387 5.395795 2.249753 16 17 18 19 20 16 C 0.000000 17 C 2.244957 0.000000 18 H 2.206839 3.158552 0.000000 19 H 1.080904 3.169035 2.687385 0.000000 20 H 2.858898 1.104729 3.550314 3.570250 0.000000 21 H 3.092451 1.093601 4.050073 4.052330 1.807153 22 O 2.261133 1.423271 2.115687 3.265793 2.081434 23 O 1.384723 1.420178 3.243665 2.105829 2.071149 21 22 23 21 H 0.000000 22 O 2.063784 0.000000 23 O 2.067667 2.284510 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 -0.806106 0.663244 1.485916 2 6 0 -1.090694 1.358642 0.327059 3 6 0 -1.114032 -1.371386 0.247938 4 6 0 -0.834240 -0.747706 1.448249 5 1 0 -0.356867 1.170920 2.334816 6 1 0 -0.936783 2.435902 0.303999 7 1 0 -0.993379 -2.450806 0.176324 8 1 0 -0.415284 -1.318605 2.272004 9 6 0 -2.092489 0.809307 -0.667547 10 1 0 -1.939774 1.265413 -1.653409 11 1 0 -3.092790 1.132332 -0.350166 12 6 0 -2.059445 -0.746510 -0.758313 13 1 0 -1.797177 -1.075247 -1.772592 14 1 0 -3.066150 -1.145694 -0.579718 15 6 0 0.758254 -0.689161 -0.883023 16 6 0 0.752600 0.691346 -0.888290 17 6 0 2.591835 0.011542 0.204828 18 1 0 0.457904 -1.344023 -1.688644 19 1 0 0.425154 1.343161 -1.685955 20 1 0 3.491785 0.009079 -0.435882 21 1 0 2.872418 0.022842 1.261762 22 8 0 1.795081 -1.137187 -0.062202 23 8 0 1.794523 1.147039 -0.098228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541906 0.9998305 0.9288463 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4995298161 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.019883 0.001073 0.002606 Ang= -2.30 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=329173426. 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) = -500.508192682 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000044380 -0.000583346 0.000402471 2 6 -0.000989343 0.001036303 -0.000360146 3 6 -0.001539586 -0.000743381 -0.000665472 4 6 0.000307558 0.000569235 0.000927469 5 1 0.000103150 0.000111473 -0.000146188 6 1 0.000046896 -0.000146602 0.000173999 7 1 0.000146815 0.000051670 -0.000156376 8 1 0.000125454 0.000097568 -0.000019700 9 6 0.000167303 -0.001080469 0.000465550 10 1 0.000128191 -0.000341751 -0.000231318 11 1 -0.000008550 -0.000183375 0.000095028 12 6 0.000302942 0.000639484 -0.000195768 13 1 -0.000190232 0.000000158 -0.000019812 14 1 -0.000136303 0.000540543 0.000376462 15 6 0.000292189 -0.003936885 -0.000401755 16 6 -0.001443317 -0.001010149 -0.001463838 17 6 -0.001732058 -0.001513678 -0.000912874 18 1 0.000104528 -0.000286286 0.000138788 19 1 0.000279405 -0.000262232 -0.000078001 20 1 0.000124731 -0.000580078 0.000126491 21 1 -0.000226516 0.000496923 0.000008118 22 8 -0.000281185 0.002447003 -0.001756511 23 8 0.004462308 0.004677873 0.003693385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677873 RMS 0.001220655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005084203 RMS 0.000630686 Search for a saddle point. Step number 49 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 14 20 21 35 36 37 39 41 43 44 45 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04143 0.00052 0.00183 0.00225 0.00473 Eigenvalues --- 0.01354 0.01535 0.01645 0.01798 0.02304 Eigenvalues --- 0.02321 0.02623 0.02963 0.03056 0.03238 Eigenvalues --- 0.03762 0.03938 0.04075 0.04132 0.04284 Eigenvalues --- 0.04467 0.05328 0.05547 0.05702 0.06476 Eigenvalues --- 0.06691 0.07168 0.07777 0.07866 0.08619 Eigenvalues --- 0.09728 0.09832 0.10321 0.10497 0.10710 Eigenvalues --- 0.11148 0.11941 0.14297 0.17354 0.18072 Eigenvalues --- 0.21438 0.21970 0.23303 0.23923 0.25218 Eigenvalues --- 0.27059 0.31042 0.31302 0.31410 0.31428 Eigenvalues --- 0.31547 0.31689 0.32072 0.32362 0.32531 Eigenvalues --- 0.33187 0.35099 0.36135 0.37125 0.37579 Eigenvalues --- 0.38489 0.39556 0.53283 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D31 1 0.62001 0.59290 0.13912 -0.12245 0.12098 D76 D5 D32 D35 D2 1 -0.11954 -0.11547 0.11484 -0.10872 -0.10649 RFO step: Lambda0=8.146573306D-06 Lambda=-3.75809881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02125104 RMS(Int)= 0.00029767 Iteration 2 RMS(Cart)= 0.00037314 RMS(Int)= 0.00006944 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60996 0.00029 0.00000 0.00340 0.00339 2.61334 R2 2.66779 -0.00022 0.00000 -0.00188 -0.00190 2.66589 R3 2.05293 0.00000 0.00000 -0.00001 -0.00001 2.05292 R4 2.05686 -0.00015 0.00000 -0.00065 -0.00065 2.05621 R5 2.86255 0.00009 0.00000 -0.00128 -0.00124 2.86131 R6 4.35871 0.00071 0.00000 -0.00549 -0.00549 4.35322 R7 2.61029 0.00115 0.00000 0.00387 0.00385 2.61414 R8 2.05697 -0.00003 0.00000 -0.00030 -0.00030 2.05667 R9 2.86393 -0.00018 0.00000 -0.00148 -0.00149 2.86244 R10 4.32989 0.00083 0.00000 -0.00037 -0.00039 4.32950 R11 2.05279 -0.00001 0.00000 -0.00001 -0.00001 2.05277 R12 2.07292 0.00009 0.00000 0.00069 0.00069 2.07361 R13 2.07498 -0.00001 0.00000 -0.00019 -0.00019 2.07479 R14 2.94573 -0.00088 0.00000 -0.00390 -0.00386 2.94187 R15 2.07493 -0.00001 0.00000 -0.00057 -0.00057 2.07435 R16 2.07414 0.00002 0.00000 0.00027 0.00027 2.07441 R17 2.60882 0.00187 0.00000 0.00694 0.00684 2.61567 R18 2.04237 0.00005 0.00000 0.00038 0.00038 2.04276 R19 2.63851 -0.00225 0.00000 -0.00755 -0.00759 2.63091 R20 2.04261 -0.00020 0.00000 -0.00039 -0.00039 2.04223 R21 2.61675 0.00508 0.00000 0.01930 0.01929 2.63604 R22 2.08763 0.00003 0.00000 0.00012 0.00012 2.08776 R23 2.06661 -0.00005 0.00000 0.00042 0.00042 2.06702 R24 2.68959 -0.00057 0.00000 -0.00536 -0.00531 2.68428 R25 2.68375 0.00030 0.00000 0.00175 0.00183 2.68558 A1 2.06772 0.00004 0.00000 0.00163 0.00155 2.06927 A2 2.10084 -0.00021 0.00000 -0.00363 -0.00359 2.09725 A3 2.08995 0.00018 0.00000 0.00091 0.00094 2.09089 A4 2.07941 0.00000 0.00000 -0.00257 -0.00258 2.07683 A5 2.09972 -0.00036 0.00000 0.00199 0.00189 2.10161 A6 1.70296 -0.00002 0.00000 -0.00506 -0.00502 1.69794 A7 2.02475 0.00034 0.00000 0.00242 0.00252 2.02727 A8 1.73368 -0.00019 0.00000 0.00165 0.00167 1.73535 A9 1.64851 0.00026 0.00000 -0.00069 -0.00074 1.64776 A10 2.07427 0.00003 0.00000 0.00172 0.00169 2.07596 A11 2.11432 -0.00026 0.00000 -0.00670 -0.00680 2.10752 A12 1.70012 -0.00018 0.00000 -0.00120 -0.00112 1.69900 A13 2.02010 0.00023 0.00000 0.00198 0.00209 2.02219 A14 1.74388 -0.00011 0.00000 -0.00479 -0.00477 1.73911 A15 1.63008 0.00029 0.00000 0.01320 0.01308 1.64316 A16 2.06973 0.00002 0.00000 -0.00097 -0.00105 2.06868 A17 2.09133 -0.00009 0.00000 -0.00067 -0.00063 2.09070 A18 2.09415 0.00009 0.00000 0.00174 0.00177 2.09592 A19 1.92543 0.00004 0.00000 -0.00063 -0.00050 1.92493 A20 1.88179 -0.00017 0.00000 0.00128 0.00136 1.88315 A21 1.96726 0.00055 0.00000 0.00257 0.00224 1.96950 A22 1.83825 0.00021 0.00000 0.00080 0.00074 1.83900 A23 1.93876 -0.00038 0.00000 -0.00219 -0.00211 1.93665 A24 1.90685 -0.00027 0.00000 -0.00186 -0.00176 1.90509 A25 1.96718 0.00003 0.00000 0.00235 0.00197 1.96915 A26 1.91865 0.00009 0.00000 0.00289 0.00298 1.92164 A27 1.89038 0.00011 0.00000 -0.00332 -0.00319 1.88719 A28 1.93657 -0.00002 0.00000 0.00006 0.00017 1.93674 A29 1.91142 -0.00032 0.00000 -0.00541 -0.00531 1.90611 A30 1.83434 0.00012 0.00000 0.00331 0.00326 1.83760 A31 1.87159 -0.00011 0.00000 -0.00144 -0.00156 1.87003 A32 1.53122 0.00006 0.00000 0.01080 0.01085 1.54207 A33 1.79372 0.00054 0.00000 -0.00055 -0.00049 1.79322 A34 2.21671 0.00038 0.00000 0.00130 0.00124 2.21795 A35 1.90303 -0.00086 0.00000 -0.00395 -0.00396 1.89907 A36 2.03773 0.00030 0.00000 -0.00223 -0.00220 2.03553 A37 1.86561 -0.00029 0.00000 0.00161 0.00149 1.86710 A38 1.54308 0.00021 0.00000 0.00417 0.00422 1.54730 A39 1.77775 -0.00011 0.00000 0.00225 0.00236 1.78011 A40 2.22317 -0.00049 0.00000 -0.00456 -0.00459 2.21858 A41 1.90056 0.00074 0.00000 0.00287 0.00286 1.90342 A42 2.03817 -0.00019 0.00000 -0.00277 -0.00277 2.03540 A43 1.93001 0.00006 0.00000 -0.00190 -0.00190 1.92811 A44 1.92349 -0.00089 0.00000 -0.00594 -0.00593 1.91756 A45 1.91279 0.00040 0.00000 0.00602 0.00600 1.91879 A46 1.91059 -0.00002 0.00000 0.00298 0.00296 1.91355 A47 1.91986 -0.00116 0.00000 -0.00743 -0.00741 1.91245 A48 1.86606 0.00166 0.00000 0.00648 0.00649 1.87256 A49 1.84109 0.00141 0.00000 0.00936 0.00924 1.85033 A50 1.85570 -0.00296 0.00000 -0.00979 -0.00987 1.84583 D1 -2.99263 -0.00009 0.00000 0.00466 0.00465 -2.98798 D2 0.58267 -0.00013 0.00000 -0.00070 -0.00073 0.58194 D3 -1.15734 -0.00034 0.00000 0.00276 0.00281 -1.15453 D4 -0.08839 -0.00004 0.00000 -0.00034 -0.00035 -0.08874 D5 -2.79627 -0.00007 0.00000 -0.00570 -0.00573 -2.80200 D6 1.74690 -0.00028 0.00000 -0.00225 -0.00219 1.74472 D7 0.02612 -0.00012 0.00000 -0.01308 -0.01305 0.01306 D8 2.91581 -0.00002 0.00000 -0.01238 -0.01237 2.90344 D9 -2.87964 -0.00012 0.00000 -0.00747 -0.00744 -2.88709 D10 0.01005 -0.00002 0.00000 -0.00677 -0.00676 0.00329 D11 -2.78802 0.00010 0.00000 0.03478 0.03480 -2.75322 D12 1.49639 -0.00008 0.00000 0.03345 0.03343 1.52981 D13 -0.60967 0.00003 0.00000 0.03332 0.03331 -0.57636 D14 0.77429 0.00014 0.00000 0.03077 0.03079 0.80507 D15 -1.22449 -0.00003 0.00000 0.02944 0.02941 -1.19508 D16 2.95263 0.00007 0.00000 0.02931 0.02929 2.98193 D17 -1.01728 0.00016 0.00000 0.02881 0.02881 -0.98847 D18 -3.01606 -0.00001 0.00000 0.02748 0.02743 -2.98863 D19 1.16107 0.00009 0.00000 0.02734 0.02731 1.18838 D20 0.95763 0.00044 0.00000 0.02043 0.02045 0.97808 D21 -3.07799 -0.00006 0.00000 0.01744 0.01743 -3.06057 D22 -1.03514 -0.00022 0.00000 0.01570 0.01572 -1.01941 D23 3.07491 0.00038 0.00000 0.01677 0.01681 3.09173 D24 -0.96071 -0.00012 0.00000 0.01378 0.01379 -0.94692 D25 1.08215 -0.00028 0.00000 0.01204 0.01208 1.09423 D26 -1.16111 0.00076 0.00000 0.01940 0.01952 -1.14159 D27 1.08645 0.00026 0.00000 0.01641 0.01650 1.10295 D28 3.12930 0.00010 0.00000 0.01467 0.01480 -3.13908 D29 2.98563 0.00005 0.00000 0.00205 0.00204 2.98767 D30 0.09636 -0.00003 0.00000 0.00170 0.00171 0.09807 D31 -0.57819 0.00011 0.00000 -0.00552 -0.00545 -0.58365 D32 2.81572 0.00003 0.00000 -0.00586 -0.00578 2.80994 D33 1.14154 0.00028 0.00000 0.00792 0.00785 1.14939 D34 -1.74773 0.00020 0.00000 0.00758 0.00752 -1.74021 D35 0.49003 -0.00004 0.00000 0.03818 0.03815 0.52818 D36 2.66029 0.00002 0.00000 0.04215 0.04208 2.70237 D37 -1.62759 0.00027 0.00000 0.04579 0.04577 -1.58183 D38 -3.06144 -0.00003 0.00000 0.03086 0.03087 -3.03057 D39 -0.89118 0.00004 0.00000 0.03482 0.03480 -0.85639 D40 1.10412 0.00028 0.00000 0.03846 0.03849 1.14261 D41 -1.26868 0.00004 0.00000 0.03252 0.03256 -1.23612 D42 0.90158 0.00010 0.00000 0.03648 0.03649 0.93807 D43 2.89688 0.00035 0.00000 0.04012 0.04018 2.93706 D44 -1.03249 0.00026 0.00000 0.01788 0.01784 -1.01465 D45 3.01315 -0.00014 0.00000 0.01285 0.01285 3.02600 D46 0.97227 -0.00050 0.00000 0.01265 0.01259 0.98486 D47 3.13697 0.00031 0.00000 0.01765 0.01760 -3.12862 D48 0.89942 -0.00009 0.00000 0.01262 0.01261 0.91203 D49 -1.14145 -0.00045 0.00000 0.01242 0.01234 -1.12911 D50 1.09707 0.00003 0.00000 0.01338 0.01326 1.11033 D51 -1.14047 -0.00037 0.00000 0.00834 0.00826 -1.13221 D52 3.10184 -0.00073 0.00000 0.00814 0.00800 3.10984 D53 0.08159 -0.00004 0.00000 -0.04773 -0.04777 0.03381 D54 -2.07880 -0.00017 0.00000 -0.05330 -0.05329 -2.13209 D55 2.18720 -0.00011 0.00000 -0.05416 -0.05420 2.13300 D56 2.25263 0.00012 0.00000 -0.04832 -0.04837 2.20426 D57 0.09225 -0.00001 0.00000 -0.05389 -0.05389 0.03836 D58 -1.92494 0.00006 0.00000 -0.05474 -0.05481 -1.97974 D59 -2.01007 0.00000 0.00000 -0.04972 -0.04972 -2.05979 D60 2.11274 -0.00013 0.00000 -0.05530 -0.05524 2.05750 D61 0.09555 -0.00006 0.00000 -0.05615 -0.05615 0.03940 D62 0.04284 -0.00025 0.00000 -0.02233 -0.02236 0.02048 D63 -1.72477 -0.00005 0.00000 -0.02717 -0.02712 -1.75189 D64 1.95090 -0.00019 0.00000 -0.01774 -0.01768 1.93322 D65 1.79660 -0.00008 0.00000 -0.00853 -0.00860 1.78800 D66 0.02900 0.00011 0.00000 -0.01337 -0.01336 0.01564 D67 -2.57852 -0.00003 0.00000 -0.00394 -0.00392 -2.58244 D68 -1.88755 -0.00042 0.00000 -0.01918 -0.01922 -1.90677 D69 2.62803 -0.00022 0.00000 -0.02402 -0.02398 2.60405 D70 0.02052 -0.00036 0.00000 -0.01458 -0.01454 0.00597 D71 -2.19083 0.00045 0.00000 0.02223 0.02232 -2.16852 D72 -0.20897 0.00024 0.00000 0.01878 0.01876 -0.19022 D73 2.45266 0.00002 0.00000 0.01068 0.01068 2.46334 D74 2.14454 -0.00008 0.00000 0.00652 0.00647 2.15101 D75 0.17781 0.00003 0.00000 0.00262 0.00265 0.18045 D76 -2.49354 0.00005 0.00000 0.01179 0.01184 -2.48170 D77 -1.76267 -0.00045 0.00000 -0.02206 -0.02209 -1.78476 D78 2.39414 0.00007 0.00000 -0.01781 -0.01784 2.37630 D79 0.31505 0.00052 0.00000 -0.01429 -0.01436 0.30069 D80 1.77921 0.00025 0.00000 0.00923 0.00922 1.78842 D81 -2.37851 -0.00017 0.00000 0.00599 0.00595 -2.37256 D82 -0.30543 0.00013 0.00000 0.00926 0.00919 -0.29623 Item Value Threshold Converged? Maximum Force 0.005084 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.115260 0.001800 NO RMS Displacement 0.021228 0.001200 NO Predicted change in Energy=-1.946032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190023 0.858136 -0.119696 2 6 0 -1.578588 1.522010 -1.268940 3 6 0 -1.590949 -1.210529 -1.271927 4 6 0 -1.204043 -0.552520 -0.118249 5 1 0 -0.673745 1.393725 0.671994 6 1 0 -1.434599 2.598798 -1.330265 7 1 0 -1.467152 -2.290292 -1.329147 8 1 0 -0.701080 -1.096391 0.676256 9 6 0 -2.651786 0.940081 -2.164608 10 1 0 -2.562843 1.347897 -3.179425 11 1 0 -3.625150 1.288737 -1.795206 12 6 0 -2.641714 -0.616496 -2.187050 13 1 0 -2.508580 -0.993739 -3.209258 14 1 0 -3.623477 -0.988742 -1.866752 15 6 0 0.165567 -0.552575 -2.587514 16 6 0 0.163691 0.831416 -2.608431 17 6 0 2.084630 0.157994 -1.660399 18 1 0 -0.202583 -1.216521 -3.357034 19 1 0 -0.218087 1.471259 -3.391220 20 1 0 2.936531 0.143902 -2.363701 21 1 0 2.442093 0.176792 -0.626807 22 8 0 1.271809 -0.989057 -1.863644 23 8 0 1.273477 1.299087 -1.904518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382923 0.000000 3 C 2.401614 2.732569 0.000000 4 C 1.410726 2.401676 1.383345 0.000000 5 H 1.086357 2.145326 3.376719 2.166465 0.000000 6 H 2.134291 1.088102 3.812980 3.384220 2.457670 7 H 3.384106 3.814406 1.088342 2.134328 4.266854 8 H 2.166282 3.377845 2.144834 1.086281 2.490270 9 C 2.514981 1.514139 2.558784 2.917430 3.487800 10 H 3.389166 2.156160 3.335966 3.850808 4.290015 11 H 2.987071 2.125979 3.264678 3.473351 3.848232 12 C 2.925046 2.558587 1.514738 2.520104 4.010988 13 H 3.835808 3.310395 2.154599 3.383907 4.912303 14 H 3.519213 3.292845 2.129360 3.016821 4.563146 15 C 3.149263 3.014070 2.291074 2.823669 3.888049 16 C 2.833206 2.303626 3.005752 3.160219 3.432008 17 C 3.686097 3.928479 3.941274 3.701139 3.817816 18 H 3.969836 3.708514 2.505049 3.454497 4.823738 19 H 3.467484 2.521430 3.683495 3.972421 4.089418 20 H 4.751224 4.846028 4.850209 4.761451 4.879712 21 H 3.730101 4.288103 4.313498 3.752977 3.588350 22 O 3.537526 3.844983 2.931648 3.060525 3.986513 23 O 3.073900 2.930517 3.860477 3.571738 3.230951 6 7 8 9 10 6 H 0.000000 7 H 4.889199 0.000000 8 H 4.268325 2.456402 0.000000 9 C 2.220139 3.540715 4.002871 0.000000 10 H 2.501416 4.226167 4.930211 1.097306 0.000000 11 H 2.594406 4.205189 4.510781 1.097933 1.745869 12 C 3.539678 2.217473 3.492116 1.556771 2.202242 13 H 4.194088 2.510067 4.286585 2.202603 2.342455 14 H 4.236679 2.575420 3.875420 2.180197 2.882349 15 C 3.751315 2.696093 3.420382 3.216263 3.377332 16 C 2.704049 3.747169 3.905565 2.852314 2.833156 17 C 4.295519 4.326544 3.846248 4.826957 5.032128 18 H 4.492473 2.620009 4.065755 3.474393 3.489786 19 H 2.645522 4.467837 4.834301 2.776620 2.357532 20 H 5.118719 5.136928 4.900192 5.648258 5.688420 21 H 4.624901 4.675680 3.632975 5.375411 5.739053 22 O 4.525687 3.079092 3.217904 4.382550 4.679443 23 O 3.058217 4.552554 4.037027 3.950218 4.042910 11 12 13 14 15 11 H 0.000000 12 C 2.179587 0.000000 13 H 2.907915 1.097701 0.000000 14 H 2.278603 1.097733 1.745091 0.000000 15 C 4.288090 2.836421 2.780692 3.881571 0.000000 16 C 3.902024 3.185013 3.291385 4.266814 1.384150 17 C 5.822227 4.818248 4.982271 5.825810 2.246610 18 H 4.519910 2.770966 2.321442 3.738361 1.080980 19 H 3.766783 3.417998 3.369820 4.469037 2.211116 20 H 6.685020 5.632604 5.626582 6.675593 2.865906 21 H 6.277979 5.376686 5.705117 6.299768 3.091751 22 O 5.401225 3.944497 4.012735 4.895287 1.392220 23 O 4.899857 4.367837 4.611220 5.405159 2.263317 16 17 18 19 20 16 C 0.000000 17 C 2.245499 0.000000 18 H 2.211019 3.162152 0.000000 19 H 1.080699 3.165897 2.688041 0.000000 20 H 2.867265 1.104793 3.562512 3.573413 0.000000 21 H 3.089738 1.093822 4.048428 4.048973 1.806198 22 O 2.257599 1.420462 2.110873 3.256751 2.074838 23 O 1.394932 1.421146 3.258349 2.112981 2.076307 21 22 23 21 H 0.000000 22 O 2.063622 0.000000 23 O 2.063433 2.288510 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 -0.805959 0.691728 1.471712 2 6 0 -1.096703 1.365107 0.299320 3 6 0 -1.106185 -1.367314 0.272561 4 6 0 -0.818719 -0.718894 1.460231 5 1 0 -0.358894 1.220794 2.308607 6 1 0 -0.949067 2.442405 0.259338 7 1 0 -0.976978 -2.446531 0.217019 8 1 0 -0.384139 -1.269277 2.289824 9 6 0 -2.089871 0.790440 -0.688602 10 1 0 -1.915924 1.206758 -1.688852 11 1 0 -3.091285 1.135759 -0.399843 12 6 0 -2.076469 -0.765892 -0.723065 13 1 0 -1.857124 -1.134533 -1.733479 14 1 0 -3.081424 -1.141041 -0.489940 15 6 0 0.754541 -0.697951 -0.884448 16 6 0 0.753131 0.686166 -0.893931 17 6 0 2.587775 0.005290 0.207321 18 1 0 0.453325 -1.355519 -1.687810 19 1 0 0.438224 1.332448 -1.700816 20 1 0 3.496044 -0.002711 -0.421609 21 1 0 2.856651 0.015520 1.267532 22 8 0 1.796108 -1.140213 -0.073387 23 8 0 1.799060 1.148193 -0.094933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9549697 0.9995092 0.9276354 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2621058256 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007920 -0.001083 -0.000053 Ang= 0.92 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=329173426. 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) = -500.508363130 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000166147 -0.000025601 0.000092454 2 6 0.000337322 -0.000302884 0.000010346 3 6 -0.000235671 0.000030278 0.000083436 4 6 0.000046213 0.000128042 0.000029062 5 1 0.000048363 -0.000022902 -0.000026548 6 1 -0.000132830 0.000044078 -0.000055297 7 1 0.000068786 0.000011965 -0.000006883 8 1 -0.000006778 -0.000012613 0.000005420 9 6 -0.000054472 0.000154779 -0.000007285 10 1 0.000051293 0.000004872 0.000015981 11 1 0.000002484 0.000050599 -0.000063636 12 6 0.000111044 -0.000134393 -0.000037470 13 1 -0.000058022 -0.000078584 0.000016236 14 1 0.000027144 0.000005068 0.000039397 15 6 0.000336820 0.000799829 -0.000036583 16 6 0.000390951 0.000506520 0.000504532 17 6 0.000114874 0.000255064 -0.000076191 18 1 -0.000094764 0.000080299 -0.000051865 19 1 0.000119814 0.000093642 -0.000060192 20 1 -0.000000444 0.000127018 0.000015089 21 1 -0.000016365 -0.000115516 0.000020788 22 8 0.000221280 -0.000631494 0.000378331 23 8 -0.001110894 -0.000968068 -0.000789123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110894 RMS 0.000279743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355846 RMS 0.000140310 Search for a saddle point. Step number 50 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 14 15 21 35 36 37 39 41 42 43 44 45 46 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04137 -0.00139 0.00198 0.00332 0.00457 Eigenvalues --- 0.01358 0.01525 0.01637 0.01795 0.02301 Eigenvalues --- 0.02325 0.02624 0.02962 0.03061 0.03247 Eigenvalues --- 0.03765 0.03940 0.04068 0.04128 0.04288 Eigenvalues --- 0.04476 0.05319 0.05556 0.05701 0.06482 Eigenvalues --- 0.06690 0.07174 0.07777 0.07864 0.08619 Eigenvalues --- 0.09725 0.09841 0.10316 0.10486 0.10712 Eigenvalues --- 0.11223 0.11963 0.14311 0.17390 0.18081 Eigenvalues --- 0.21463 0.22340 0.23411 0.24002 0.25239 Eigenvalues --- 0.27259 0.31043 0.31303 0.31411 0.31429 Eigenvalues --- 0.31552 0.31692 0.32073 0.32363 0.32536 Eigenvalues --- 0.33194 0.35121 0.36151 0.37166 0.37581 Eigenvalues --- 0.38552 0.39592 0.53298 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.61211 0.60137 0.14126 -0.12043 -0.12017 D31 D5 D32 D2 D13 1 0.11873 -0.11580 0.11326 -0.10886 0.10748 RFO step: Lambda0=6.280456397D-08 Lambda=-1.41933627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06788391 RMS(Int)= 0.00247018 Iteration 2 RMS(Cart)= 0.00325536 RMS(Int)= 0.00064394 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00064393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61334 0.00001 0.00000 -0.00189 -0.00178 2.61157 R2 2.66589 -0.00011 0.00000 -0.00195 -0.00169 2.66419 R3 2.05292 -0.00001 0.00000 -0.00019 -0.00019 2.05272 R4 2.05621 0.00003 0.00000 0.00128 0.00128 2.05750 R5 2.86131 -0.00004 0.00000 0.00218 0.00220 2.86350 R6 4.35322 -0.00011 0.00000 0.01816 0.01806 4.37128 R7 2.61414 0.00002 0.00000 0.00361 0.00373 2.61787 R8 2.05667 0.00000 0.00000 -0.00045 -0.00045 2.05621 R9 2.86244 -0.00009 0.00000 -0.00381 -0.00381 2.85863 R10 4.32950 0.00015 0.00000 -0.02568 -0.02573 4.30377 R11 2.05277 0.00001 0.00000 0.00002 0.00002 2.05279 R12 2.07361 -0.00001 0.00000 0.00128 0.00128 2.07489 R13 2.07479 -0.00001 0.00000 -0.00043 -0.00043 2.07436 R14 2.94187 0.00008 0.00000 0.00100 0.00103 2.94290 R15 2.07435 0.00000 0.00000 -0.00164 -0.00164 2.07272 R16 2.07441 -0.00001 0.00000 0.00027 0.00027 2.07468 R17 2.61567 -0.00022 0.00000 0.00018 -0.00074 2.61492 R18 2.04276 0.00002 0.00000 0.00113 0.00113 2.04388 R19 2.63091 0.00043 0.00000 0.01628 0.01615 2.64706 R20 2.04223 0.00006 0.00000 0.00185 0.00185 2.04407 R21 2.63604 -0.00136 0.00000 -0.03377 -0.03406 2.60198 R22 2.08776 -0.00001 0.00000 0.00010 0.00010 2.08785 R23 2.06702 0.00001 0.00000 -0.00083 -0.00083 2.06619 R24 2.68428 0.00000 0.00000 0.00185 0.00247 2.68676 R25 2.68558 -0.00008 0.00000 -0.00301 -0.00259 2.68298 A1 2.06927 -0.00001 0.00000 -0.00055 -0.00135 2.06793 A2 2.09725 0.00001 0.00000 -0.00332 -0.00302 2.09423 A3 2.09089 -0.00001 0.00000 -0.00073 -0.00049 2.09040 A4 2.07683 0.00001 0.00000 0.00588 0.00598 2.08282 A5 2.10161 0.00006 0.00000 0.01660 0.01576 2.11737 A6 1.69794 0.00007 0.00000 -0.00927 -0.00910 1.68884 A7 2.02727 -0.00008 0.00000 -0.01538 -0.01471 2.01256 A8 1.73535 0.00000 0.00000 0.01023 0.01066 1.74601 A9 1.64776 -0.00003 0.00000 -0.01780 -0.01851 1.62926 A10 2.07596 -0.00001 0.00000 -0.00190 -0.00177 2.07419 A11 2.10752 0.00006 0.00000 -0.01208 -0.01309 2.09443 A12 1.69900 0.00001 0.00000 0.01706 0.01723 1.71623 A13 2.02219 -0.00004 0.00000 0.00590 0.00662 2.02881 A14 1.73911 0.00000 0.00000 -0.01520 -0.01474 1.72437 A15 1.64316 -0.00004 0.00000 0.01682 0.01623 1.65939 A16 2.06868 -0.00003 0.00000 -0.00179 -0.00250 2.06618 A17 2.09070 0.00002 0.00000 0.00048 0.00081 2.09151 A18 2.09592 0.00001 0.00000 0.00243 0.00276 2.09868 A19 1.92493 0.00000 0.00000 -0.00744 -0.00654 1.91839 A20 1.88315 0.00002 0.00000 0.00694 0.00791 1.89106 A21 1.96950 -0.00007 0.00000 0.00072 -0.00227 1.96723 A22 1.83900 -0.00002 0.00000 -0.00298 -0.00343 1.83557 A23 1.93665 0.00004 0.00000 0.00413 0.00491 1.94156 A24 1.90509 0.00003 0.00000 -0.00145 -0.00046 1.90463 A25 1.96915 -0.00001 0.00000 -0.00104 -0.00417 1.96498 A26 1.92164 -0.00002 0.00000 0.00623 0.00734 1.92898 A27 1.88719 -0.00001 0.00000 -0.00769 -0.00689 1.88030 A28 1.93674 0.00004 0.00000 0.00135 0.00213 1.93888 A29 1.90611 0.00001 0.00000 -0.00276 -0.00173 1.90438 A30 1.83760 -0.00001 0.00000 0.00388 0.00342 1.84102 A31 1.87003 -0.00004 0.00000 0.00820 0.00632 1.87635 A32 1.54207 0.00003 0.00000 0.03048 0.03130 1.57337 A33 1.79322 -0.00010 0.00000 -0.03151 -0.03033 1.76289 A34 2.21795 -0.00010 0.00000 -0.01201 -0.01223 2.20572 A35 1.89907 0.00022 0.00000 0.00855 0.00841 1.90748 A36 2.03553 -0.00007 0.00000 -0.00359 -0.00319 2.03234 A37 1.86710 0.00005 0.00000 -0.00790 -0.00972 1.85739 A38 1.54730 0.00002 0.00000 -0.01801 -0.01719 1.53010 A39 1.78011 0.00000 0.00000 0.02155 0.02273 1.80284 A40 2.21858 0.00008 0.00000 0.00674 0.00660 2.22518 A41 1.90342 -0.00013 0.00000 -0.01117 -0.01130 1.89212 A42 2.03540 0.00001 0.00000 0.00931 0.00953 2.04494 A43 1.92811 0.00000 0.00000 0.00375 0.00374 1.93186 A44 1.91756 0.00019 0.00000 0.00825 0.00862 1.92617 A45 1.91879 -0.00010 0.00000 -0.00534 -0.00532 1.91346 A46 1.91355 -0.00011 0.00000 -0.00288 -0.00313 1.91042 A47 1.91245 0.00016 0.00000 0.00321 0.00333 1.91579 A48 1.87256 -0.00014 0.00000 -0.00730 -0.00758 1.86497 A49 1.85033 -0.00048 0.00000 -0.01863 -0.01935 1.83098 A50 1.84583 0.00052 0.00000 0.01108 0.00955 1.85538 D1 -2.98798 -0.00001 0.00000 0.00670 0.00689 -2.98109 D2 0.58194 0.00004 0.00000 -0.00820 -0.00862 0.57332 D3 -1.15453 0.00003 0.00000 0.01476 0.01556 -1.13897 D4 -0.08874 -0.00006 0.00000 -0.01468 -0.01462 -0.10336 D5 -2.80200 0.00000 0.00000 -0.02958 -0.03014 -2.83213 D6 1.74472 -0.00002 0.00000 -0.00661 -0.00595 1.73876 D7 0.01306 -0.00003 0.00000 -0.03536 -0.03535 -0.02228 D8 2.90344 -0.00003 0.00000 -0.03005 -0.03018 2.87326 D9 -2.88709 0.00001 0.00000 -0.01370 -0.01352 -2.90061 D10 0.00329 0.00001 0.00000 -0.00839 -0.00835 -0.00507 D11 -2.75322 -0.00002 0.00000 0.10247 0.10298 -2.65024 D12 1.52981 0.00000 0.00000 0.10606 0.10613 1.63595 D13 -0.57636 -0.00002 0.00000 0.10270 0.10274 -0.47362 D14 0.80507 0.00001 0.00000 0.08324 0.08353 0.88861 D15 -1.19508 0.00003 0.00000 0.08683 0.08669 -1.10839 D16 2.98193 0.00002 0.00000 0.08347 0.08329 3.06522 D17 -0.98847 0.00005 0.00000 0.08387 0.08361 -0.90486 D18 -2.98863 0.00006 0.00000 0.08747 0.08677 -2.90186 D19 1.18838 0.00005 0.00000 0.08411 0.08337 1.27175 D20 0.97808 -0.00005 0.00000 0.08192 0.08173 1.05981 D21 -3.06057 0.00005 0.00000 0.08073 0.08066 -2.97990 D22 -1.01941 0.00007 0.00000 0.08796 0.08821 -0.93121 D23 3.09173 -0.00002 0.00000 0.08811 0.08812 -3.10334 D24 -0.94692 0.00008 0.00000 0.08691 0.08705 -0.85987 D25 1.09423 0.00010 0.00000 0.09414 0.09460 1.18883 D26 -1.14159 -0.00012 0.00000 0.07002 0.07054 -1.07105 D27 1.10295 -0.00001 0.00000 0.06883 0.06947 1.17242 D28 -3.13908 0.00001 0.00000 0.07605 0.07702 -3.06207 D29 2.98767 0.00000 0.00000 0.00502 0.00494 2.99261 D30 0.09807 -0.00001 0.00000 -0.00001 0.00004 0.09811 D31 -0.58365 0.00001 0.00000 -0.01476 -0.01436 -0.59801 D32 2.80994 0.00000 0.00000 -0.01979 -0.01926 2.79068 D33 1.14939 -0.00002 0.00000 0.01308 0.01235 1.16173 D34 -1.74021 -0.00002 0.00000 0.00805 0.00745 -1.73276 D35 0.52818 0.00001 0.00000 0.10864 0.10862 0.63680 D36 2.70237 0.00004 0.00000 0.11440 0.11396 2.81632 D37 -1.58183 0.00000 0.00000 0.11805 0.11806 -1.46377 D38 -3.03057 0.00003 0.00000 0.08778 0.08800 -2.94258 D39 -0.85639 0.00006 0.00000 0.09354 0.09333 -0.76306 D40 1.14261 0.00002 0.00000 0.09719 0.09743 1.24004 D41 -1.23612 0.00001 0.00000 0.08039 0.08104 -1.15508 D42 0.93807 0.00004 0.00000 0.08614 0.08637 1.02444 D43 2.93706 0.00000 0.00000 0.08979 0.09048 3.02754 D44 -1.01465 -0.00006 0.00000 0.08180 0.08200 -0.93265 D45 3.02600 0.00005 0.00000 0.08159 0.08151 3.10751 D46 0.98486 0.00013 0.00000 0.08059 0.08040 1.06526 D47 -3.12862 -0.00006 0.00000 0.08292 0.08297 -3.04565 D48 0.91203 0.00005 0.00000 0.08271 0.08248 0.99451 D49 -1.12911 0.00013 0.00000 0.08172 0.08137 -1.04774 D50 1.11033 -0.00001 0.00000 0.07558 0.07509 1.18543 D51 -1.13221 0.00010 0.00000 0.07537 0.07460 -1.05760 D52 3.10984 0.00018 0.00000 0.07437 0.07350 -3.09985 D53 0.03381 0.00000 0.00000 -0.14229 -0.14208 -0.10827 D54 -2.13209 0.00000 0.00000 -0.15075 -0.15028 -2.28237 D55 2.13300 -0.00002 0.00000 -0.15460 -0.15462 1.97838 D56 2.20426 -0.00003 0.00000 -0.14838 -0.14864 2.05562 D57 0.03836 -0.00003 0.00000 -0.15685 -0.15683 -0.11848 D58 -1.97974 -0.00004 0.00000 -0.16069 -0.16118 -2.14092 D59 -2.05979 -0.00001 0.00000 -0.15051 -0.15028 -2.21007 D60 2.05750 -0.00001 0.00000 -0.15897 -0.15848 1.89902 D61 0.03940 -0.00002 0.00000 -0.16282 -0.16282 -0.12342 D62 0.02048 0.00005 0.00000 -0.09124 -0.09112 -0.07064 D63 -1.75189 -0.00005 0.00000 -0.06369 -0.06305 -1.81494 D64 1.93322 0.00002 0.00000 -0.07524 -0.07467 1.85855 D65 1.78800 0.00001 0.00000 -0.04926 -0.04988 1.73812 D66 0.01564 -0.00009 0.00000 -0.02171 -0.02181 -0.00617 D67 -2.58244 -0.00002 0.00000 -0.03325 -0.03343 -2.61587 D68 -1.90677 0.00009 0.00000 -0.06281 -0.06304 -1.96981 D69 2.60405 -0.00001 0.00000 -0.03526 -0.03497 2.56908 D70 0.00597 0.00006 0.00000 -0.04680 -0.04659 -0.04061 D71 -2.16852 -0.00003 0.00000 0.00947 0.01089 -2.15763 D72 -0.19022 -0.00004 0.00000 0.00731 0.00702 -0.18320 D73 2.46334 0.00001 0.00000 -0.00820 -0.00841 2.45493 D74 2.15101 0.00002 0.00000 0.06545 0.06385 2.21486 D75 0.18045 0.00001 0.00000 0.06851 0.06862 0.24908 D76 -2.48170 0.00004 0.00000 0.05835 0.05852 -2.42318 D77 -1.78476 0.00003 0.00000 0.03799 0.03783 -1.74693 D78 2.37630 -0.00003 0.00000 0.02991 0.02965 2.40596 D79 0.30069 -0.00007 0.00000 0.03189 0.03175 0.33243 D80 1.78842 0.00000 0.00000 -0.06310 -0.06350 1.72493 D81 -2.37256 0.00004 0.00000 -0.05980 -0.06012 -2.43268 D82 -0.29623 -0.00009 0.00000 -0.06570 -0.06642 -0.36265 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.287460 0.001800 NO RMS Displacement 0.067760 0.001200 NO Predicted change in Energy=-5.673189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232583 0.875692 -0.108969 2 6 0 -1.619294 1.526316 -1.265263 3 6 0 -1.555299 -1.200503 -1.270363 4 6 0 -1.185534 -0.533343 -0.113956 5 1 0 -0.743323 1.428877 0.687623 6 1 0 -1.517283 2.608489 -1.328015 7 1 0 -1.389831 -2.274144 -1.332667 8 1 0 -0.656530 -1.059204 0.675761 9 6 0 -2.632893 0.915195 -2.211459 10 1 0 -2.450804 1.269801 -3.234525 11 1 0 -3.627081 1.298312 -1.947323 12 6 0 -2.652383 -0.640734 -2.148651 13 1 0 -2.600585 -1.076971 -3.153668 14 1 0 -3.613813 -0.971782 -1.734660 15 6 0 0.149913 -0.506812 -2.611203 16 6 0 0.183748 0.875584 -2.560020 17 6 0 2.087703 0.103173 -1.672509 18 1 0 -0.238109 -1.109455 -3.421183 19 1 0 -0.162321 1.570961 -3.312821 20 1 0 2.910961 0.145759 -2.408114 21 1 0 2.482068 0.043983 -0.654445 22 8 0 1.256674 -1.022533 -1.924721 23 8 0 1.270001 1.256310 -1.804388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381982 0.000000 3 C 2.400743 2.727575 0.000000 4 C 1.409829 2.399136 1.385318 0.000000 5 H 1.086254 2.142565 3.377374 2.165269 0.000000 6 H 2.137689 1.088780 3.809618 3.384539 2.460345 7 H 3.382843 3.807977 1.088102 2.134802 4.267541 8 H 2.165978 3.373337 2.148290 1.086290 2.489623 9 C 2.526439 1.515301 2.554026 2.931319 3.498431 10 H 3.377645 2.152952 3.280589 3.819710 4.280659 11 H 3.048241 2.132697 3.315815 3.560526 3.908459 12 C 2.911303 2.558076 1.512721 2.510611 3.996530 13 H 3.867107 3.362456 2.157480 3.396727 4.948153 14 H 3.424367 3.230934 2.122584 2.952194 4.457616 15 C 3.175498 3.012518 2.277456 2.832025 3.927725 16 C 2.830838 2.313182 2.999606 3.137393 3.422394 17 C 3.750432 3.991619 3.890084 3.680804 3.916941 18 H 3.987549 3.674636 2.523748 3.488161 4.855992 19 H 3.448700 2.513416 3.713898 3.963307 4.044911 20 H 4.794562 4.871885 4.801497 4.744008 4.958203 21 H 3.845505 4.403587 4.269477 3.751897 3.757954 22 O 3.618924 3.899065 2.892585 3.079376 4.102894 23 O 3.046677 2.951540 3.781988 3.477078 3.208329 6 7 8 9 10 6 H 0.000000 7 H 4.884298 0.000000 8 H 4.267081 2.459185 0.000000 9 C 2.211855 3.534029 4.017499 0.000000 10 H 2.509647 4.159600 4.892240 1.097983 0.000000 11 H 2.559561 4.259757 4.611141 1.097704 1.743940 12 C 3.538268 2.219887 3.483655 1.557317 2.206785 13 H 4.253136 2.493030 4.294670 2.203980 2.352936 14 H 4.168829 2.608417 3.816188 2.179500 2.937155 15 C 3.759151 2.670005 3.429230 3.150542 3.210703 16 C 2.722922 3.728717 3.862609 2.838403 2.747950 17 C 4.403546 4.226153 3.794246 4.820153 4.939531 18 H 4.454295 2.654216 4.118561 3.361194 3.254492 19 H 2.617602 4.495846 4.803207 2.783300 2.309542 20 H 5.180830 5.050676 4.867156 5.600449 5.540302 21 H 4.798458 4.563474 3.582913 5.417207 5.700234 22 O 4.608168 2.986812 3.228653 4.354967 4.551458 23 O 3.134369 4.445372 3.901829 3.938864 3.986209 11 12 13 14 15 11 H 0.000000 12 C 2.179557 0.000000 13 H 2.854983 1.096834 0.000000 14 H 2.280072 1.097875 1.746791 0.000000 15 C 4.238501 2.843370 2.860873 3.892321 0.000000 16 C 3.882848 3.242234 3.452159 4.302958 1.383757 17 C 5.844881 4.821673 5.056345 5.802299 2.237914 18 H 4.410752 2.769071 2.377796 3.776068 1.081576 19 H 3.734097 3.528073 3.603056 4.568253 2.215153 20 H 6.654825 5.624650 5.694564 6.653955 2.844377 21 H 6.369189 5.391111 5.773735 6.273628 3.093739 22 O 5.407207 3.934036 4.048669 4.874458 1.400765 23 O 4.899347 4.370628 4.716587 5.368509 2.239229 16 17 18 19 20 16 C 0.000000 17 C 2.238156 0.000000 18 H 2.204528 3.152417 0.000000 19 H 1.081676 3.147640 2.683676 0.000000 20 H 2.827262 1.104845 3.538151 3.506388 0.000000 21 H 3.099201 1.093381 4.047792 4.048631 1.808221 22 O 2.271040 1.421771 2.116915 3.265973 2.082124 23 O 1.376908 1.419773 3.238096 2.103787 2.071367 21 22 23 21 H 0.000000 22 O 2.062195 0.000000 23 O 2.064271 2.282057 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 -0.858019 0.785316 1.430552 2 6 0 -1.155867 1.370970 0.214752 3 6 0 -1.047232 -1.350998 0.351698 4 6 0 -0.787757 -0.621040 1.500149 5 1 0 -0.447134 1.386432 2.236643 6 1 0 -1.066555 2.450680 0.106622 7 1 0 -0.859600 -2.422785 0.357375 8 1 0 -0.319105 -1.096992 2.356806 9 6 0 -2.075507 0.694001 -0.781297 10 1 0 -1.813146 1.002161 -1.801969 11 1 0 -3.094619 1.069062 -0.621004 12 6 0 -2.074888 -0.857114 -0.642450 13 1 0 -1.930972 -1.340490 -1.616452 14 1 0 -3.062428 -1.187279 -0.294480 15 6 0 0.753978 -0.688478 -0.874483 16 6 0 0.760814 0.695175 -0.889986 17 6 0 2.595013 0.005910 0.191666 18 1 0 0.445892 -1.337559 -1.682928 19 1 0 0.468522 1.345946 -1.703058 20 1 0 3.476864 0.029567 -0.473511 21 1 0 2.902563 0.004313 1.240900 22 8 0 1.806815 -1.147490 -0.072620 23 8 0 1.772748 1.134302 -0.065950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9587759 1.0007055 0.9294814 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8335946938 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.025449 0.001105 -0.006828 Ang= 3.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507966742 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000837971 0.000050200 -0.000311675 2 6 -0.001202034 0.001220626 -0.001693804 3 6 0.001197089 -0.000326819 0.000874886 4 6 0.000058840 -0.000946681 -0.000961011 5 1 -0.000382749 0.000085345 0.000256985 6 1 0.000548949 -0.000213737 0.000711226 7 1 -0.000211846 -0.000062568 -0.000022354 8 1 -0.000053297 -0.000006308 -0.000024361 9 6 0.000001778 -0.000443815 0.000473644 10 1 -0.000061385 -0.000176815 -0.000089426 11 1 0.000000045 0.000031257 0.000085745 12 6 -0.000682935 0.000911681 -0.000058029 13 1 0.000203199 0.000213754 -0.000098450 14 1 -0.000127582 -0.000005504 -0.000106631 15 6 -0.001312598 -0.004796023 -0.000970879 16 6 -0.004664913 -0.003550129 -0.002675480 17 6 -0.000938154 -0.001557550 0.000706301 18 1 0.000147231 -0.000439584 0.000369523 19 1 -0.000466006 -0.000589888 0.000295662 20 1 0.000031751 -0.000810277 -0.000070747 21 1 0.000031944 0.000725834 -0.000044565 22 8 -0.001485466 0.004233303 -0.002449830 23 8 0.008530168 0.006453698 0.005803270 ------------------------------------------------------------------- Cartesian Forces: Max 0.008530168 RMS 0.001945527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009884153 RMS 0.000986923 Search for a saddle point. Step number 51 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 12 13 14 34 35 39 42 43 44 45 46 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04104 0.00031 0.00087 0.00329 0.00410 Eigenvalues --- 0.01367 0.01522 0.01665 0.01794 0.02302 Eigenvalues --- 0.02326 0.02621 0.02963 0.03067 0.03233 Eigenvalues --- 0.03759 0.03939 0.04064 0.04153 0.04318 Eigenvalues --- 0.04481 0.05313 0.05563 0.05705 0.06481 Eigenvalues --- 0.06691 0.07180 0.07779 0.07863 0.08621 Eigenvalues --- 0.09727 0.09832 0.10297 0.10441 0.10703 Eigenvalues --- 0.11294 0.11954 0.14307 0.17359 0.18082 Eigenvalues --- 0.21439 0.22801 0.23433 0.24009 0.25236 Eigenvalues --- 0.27880 0.31043 0.31302 0.31411 0.31429 Eigenvalues --- 0.31556 0.31697 0.32072 0.32363 0.32533 Eigenvalues --- 0.33178 0.35058 0.36120 0.37167 0.37581 Eigenvalues --- 0.38553 0.39591 0.53276 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D31 1 0.61481 0.59580 0.14589 -0.13232 0.11849 D67 D5 D32 D2 D13 1 -0.11792 -0.11242 0.11093 -0.10931 0.10923 RFO step: Lambda0=6.377916726D-06 Lambda=-7.64628416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02175858 RMS(Int)= 0.00028022 Iteration 2 RMS(Cart)= 0.00034830 RMS(Int)= 0.00006614 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61157 0.00023 0.00000 0.00027 0.00030 2.61187 R2 2.66419 0.00064 0.00000 0.00188 0.00190 2.66609 R3 2.05272 0.00006 0.00000 0.00011 0.00011 2.05283 R4 2.05750 -0.00020 0.00000 -0.00102 -0.00102 2.05648 R5 2.86350 -0.00001 0.00000 -0.00264 -0.00263 2.86087 R6 4.37128 -0.00011 0.00000 0.00450 0.00449 4.37577 R7 2.61787 -0.00088 0.00000 -0.00369 -0.00370 2.61417 R8 2.05621 0.00003 0.00000 0.00021 0.00021 2.05643 R9 2.85863 0.00086 0.00000 0.00493 0.00494 2.86357 R10 4.30377 -0.00057 0.00000 0.00303 0.00302 4.30679 R11 2.05279 -0.00004 0.00000 -0.00008 -0.00008 2.05271 R12 2.07489 0.00002 0.00000 -0.00032 -0.00032 2.07456 R13 2.07436 0.00003 0.00000 0.00028 0.00028 2.07464 R14 2.94290 -0.00019 0.00000 -0.00142 -0.00140 2.94150 R15 2.07272 0.00001 0.00000 0.00059 0.00059 2.07330 R16 2.07468 0.00007 0.00000 -0.00011 -0.00011 2.07457 R17 2.61492 0.00119 0.00000 0.00141 0.00127 2.61619 R18 2.04388 -0.00008 0.00000 -0.00054 -0.00054 2.04335 R19 2.64706 -0.00283 0.00000 -0.01188 -0.01192 2.63514 R20 2.04407 -0.00044 0.00000 -0.00220 -0.00220 2.04187 R21 2.60198 0.00988 0.00000 0.03536 0.03533 2.63731 R22 2.08785 0.00004 0.00000 0.00035 0.00035 2.08820 R23 2.06619 -0.00007 0.00000 0.00010 0.00010 2.06629 R24 2.68676 0.00016 0.00000 -0.00361 -0.00352 2.68324 R25 2.68298 0.00035 0.00000 0.00244 0.00253 2.68551 A1 2.06793 0.00003 0.00000 0.00287 0.00278 2.07071 A2 2.09423 0.00000 0.00000 0.00090 0.00090 2.09513 A3 2.09040 0.00002 0.00000 -0.00035 -0.00037 2.09003 A4 2.08282 -0.00008 0.00000 -0.00551 -0.00552 2.07729 A5 2.11737 -0.00033 0.00000 -0.00450 -0.00455 2.11282 A6 1.68884 -0.00044 0.00000 -0.00448 -0.00446 1.68438 A7 2.01256 0.00042 0.00000 0.01058 0.01065 2.02321 A8 1.74601 0.00000 0.00000 -0.00211 -0.00210 1.74391 A9 1.62926 0.00043 0.00000 0.00549 0.00538 1.63463 A10 2.07419 0.00001 0.00000 0.00132 0.00136 2.07554 A11 2.09443 -0.00026 0.00000 0.00256 0.00245 2.09688 A12 1.71623 -0.00011 0.00000 -0.00631 -0.00630 1.70993 A13 2.02881 0.00025 0.00000 -0.00275 -0.00267 2.02614 A14 1.72437 0.00007 0.00000 0.00723 0.00727 1.73164 A15 1.65939 0.00006 0.00000 -0.00336 -0.00340 1.65598 A16 2.06618 0.00025 0.00000 0.00150 0.00141 2.06759 A17 2.09151 -0.00010 0.00000 -0.00109 -0.00104 2.09046 A18 2.09868 -0.00013 0.00000 -0.00074 -0.00070 2.09798 A19 1.91839 0.00001 0.00000 0.00214 0.00221 1.92060 A20 1.89106 -0.00009 0.00000 -0.00287 -0.00276 1.88830 A21 1.96723 0.00026 0.00000 0.00222 0.00194 1.96916 A22 1.83557 0.00006 0.00000 0.00061 0.00057 1.83614 A23 1.94156 -0.00021 0.00000 -0.00346 -0.00337 1.93819 A24 1.90463 -0.00005 0.00000 0.00123 0.00131 1.90594 A25 1.96498 0.00007 0.00000 0.00415 0.00385 1.96883 A26 1.92898 0.00004 0.00000 -0.00341 -0.00329 1.92569 A27 1.88030 0.00004 0.00000 0.00126 0.00131 1.88162 A28 1.93888 -0.00014 0.00000 -0.00285 -0.00278 1.93610 A29 1.90438 -0.00004 0.00000 0.00132 0.00142 1.90580 A30 1.84102 0.00005 0.00000 -0.00057 -0.00062 1.84040 A31 1.87635 0.00019 0.00000 -0.00236 -0.00253 1.87382 A32 1.57337 -0.00017 0.00000 -0.01005 -0.00997 1.56340 A33 1.76289 0.00054 0.00000 0.01214 0.01227 1.77516 A34 2.20572 0.00065 0.00000 0.00705 0.00705 2.21277 A35 1.90748 -0.00143 0.00000 -0.00828 -0.00832 1.89917 A36 2.03234 0.00057 0.00000 0.00270 0.00276 2.03510 A37 1.85739 -0.00022 0.00000 0.00539 0.00524 1.86262 A38 1.53010 -0.00016 0.00000 -0.00147 -0.00141 1.52869 A39 1.80284 0.00013 0.00000 -0.01068 -0.01059 1.79225 A40 2.22518 -0.00054 0.00000 -0.00006 -0.00007 2.22512 A41 1.89212 0.00088 0.00000 0.00793 0.00792 1.90004 A42 2.04494 -0.00024 0.00000 -0.00542 -0.00544 2.03950 A43 1.93186 -0.00002 0.00000 -0.00160 -0.00159 1.93026 A44 1.92617 -0.00135 0.00000 -0.01016 -0.01013 1.91604 A45 1.91346 0.00071 0.00000 0.00583 0.00581 1.91927 A46 1.91042 0.00082 0.00000 0.00604 0.00599 1.91641 A47 1.91579 -0.00107 0.00000 -0.00466 -0.00466 1.91112 A48 1.86497 0.00094 0.00000 0.00474 0.00480 1.86978 A49 1.83098 0.00332 0.00000 0.01484 0.01480 1.84577 A50 1.85538 -0.00358 0.00000 -0.01497 -0.01507 1.84031 D1 -2.98109 0.00009 0.00000 0.00070 0.00071 -2.98038 D2 0.57332 -0.00004 0.00000 -0.00332 -0.00336 0.56997 D3 -1.13897 -0.00021 0.00000 -0.00609 -0.00601 -1.14497 D4 -0.10336 0.00031 0.00000 0.01505 0.01506 -0.08831 D5 -2.83213 0.00018 0.00000 0.01103 0.01099 -2.82114 D6 1.73876 0.00001 0.00000 0.00827 0.00834 1.74710 D7 -0.02228 0.00001 0.00000 0.01457 0.01457 -0.00772 D8 2.87326 0.00010 0.00000 0.01298 0.01297 2.88623 D9 -2.90061 -0.00021 0.00000 0.00005 0.00007 -2.90054 D10 -0.00507 -0.00012 0.00000 -0.00154 -0.00153 -0.00659 D11 -2.65024 0.00017 0.00000 -0.02541 -0.02535 -2.67559 D12 1.63595 0.00014 0.00000 -0.02570 -0.02568 1.61026 D13 -0.47362 0.00010 0.00000 -0.02669 -0.02666 -0.50029 D14 0.88861 0.00015 0.00000 -0.02587 -0.02583 0.86277 D15 -1.10839 0.00012 0.00000 -0.02615 -0.02616 -1.13455 D16 3.06522 0.00007 0.00000 -0.02714 -0.02714 3.03808 D17 -0.90486 -0.00014 0.00000 -0.02801 -0.02802 -0.93289 D18 -2.90186 -0.00017 0.00000 -0.02830 -0.02835 -2.93021 D19 1.27175 -0.00021 0.00000 -0.02928 -0.02933 1.24242 D20 1.05981 0.00035 0.00000 -0.02501 -0.02502 1.03479 D21 -2.97990 -0.00031 0.00000 -0.02459 -0.02461 -3.00452 D22 -0.93121 -0.00059 0.00000 -0.03136 -0.03130 -0.96251 D23 -3.10334 0.00015 0.00000 -0.03254 -0.03253 -3.13587 D24 -0.85987 -0.00052 0.00000 -0.03213 -0.03212 -0.89199 D25 1.18883 -0.00080 0.00000 -0.03889 -0.03882 1.15001 D26 -1.07105 0.00068 0.00000 -0.02076 -0.02069 -1.09174 D27 1.17242 0.00001 0.00000 -0.02034 -0.02029 1.15214 D28 -3.06207 -0.00027 0.00000 -0.02711 -0.02698 -3.08904 D29 2.99261 0.00004 0.00000 0.00368 0.00368 2.99630 D30 0.09811 -0.00005 0.00000 0.00532 0.00534 0.10345 D31 -0.59801 0.00010 0.00000 0.00579 0.00583 -0.59218 D32 2.79068 0.00001 0.00000 0.00743 0.00748 2.79816 D33 1.16173 0.00003 0.00000 -0.00140 -0.00146 1.16028 D34 -1.73276 -0.00007 0.00000 0.00024 0.00020 -1.73257 D35 0.63680 -0.00006 0.00000 -0.03578 -0.03577 0.60103 D36 2.81632 -0.00017 0.00000 -0.03905 -0.03908 2.77724 D37 -1.46377 -0.00007 0.00000 -0.04082 -0.04081 -1.50457 D38 -2.94258 -0.00006 0.00000 -0.03275 -0.03273 -2.97531 D39 -0.76306 -0.00017 0.00000 -0.03603 -0.03604 -0.79910 D40 1.24004 -0.00007 0.00000 -0.03779 -0.03777 1.20228 D41 -1.15508 0.00010 0.00000 -0.02688 -0.02681 -1.18190 D42 1.02444 -0.00001 0.00000 -0.03015 -0.03013 0.99431 D43 3.02754 0.00009 0.00000 -0.03192 -0.03185 2.99569 D44 -0.93265 0.00045 0.00000 -0.02570 -0.02565 -0.95830 D45 3.10751 -0.00023 0.00000 -0.02863 -0.02863 3.07888 D46 1.06526 -0.00084 0.00000 -0.03043 -0.03045 1.03482 D47 -3.04565 0.00045 0.00000 -0.02729 -0.02727 -3.07292 D48 0.99451 -0.00023 0.00000 -0.03023 -0.03025 0.96426 D49 -1.04774 -0.00083 0.00000 -0.03202 -0.03207 -1.07980 D50 1.18543 0.00017 0.00000 -0.02503 -0.02508 1.16035 D51 -1.05760 -0.00051 0.00000 -0.02797 -0.02806 -1.08566 D52 -3.09985 -0.00112 0.00000 -0.02976 -0.02987 -3.12972 D53 -0.10827 0.00003 0.00000 0.04308 0.04313 -0.06514 D54 -2.28237 0.00004 0.00000 0.04665 0.04671 -2.23565 D55 1.97838 0.00008 0.00000 0.04819 0.04820 2.02658 D56 2.05562 0.00008 0.00000 0.04492 0.04491 2.10052 D57 -0.11848 0.00009 0.00000 0.04848 0.04849 -0.06999 D58 -2.14092 0.00013 0.00000 0.05002 0.04998 -2.09094 D59 -2.21007 0.00001 0.00000 0.04442 0.04446 -2.16561 D60 1.89902 0.00002 0.00000 0.04799 0.04804 1.94706 D61 -0.12342 0.00006 0.00000 0.04953 0.04953 -0.07389 D62 -0.07064 -0.00057 0.00000 0.02725 0.02729 -0.04335 D63 -1.81494 0.00006 0.00000 0.02476 0.02484 -1.79009 D64 1.85855 -0.00014 0.00000 0.02105 0.02114 1.87969 D65 1.73812 -0.00032 0.00000 0.01536 0.01530 1.75343 D66 -0.00617 0.00032 0.00000 0.01287 0.01286 0.00669 D67 -2.61587 0.00012 0.00000 0.00916 0.00916 -2.60671 D68 -1.96981 -0.00064 0.00000 0.01814 0.01813 -1.95168 D69 2.56908 0.00000 0.00000 0.01565 0.01568 2.58476 D70 -0.04061 -0.00021 0.00000 0.01194 0.01198 -0.02864 D71 -2.15763 0.00031 0.00000 -0.00471 -0.00455 -2.16218 D72 -0.18320 0.00025 0.00000 -0.00471 -0.00476 -0.18796 D73 2.45493 0.00008 0.00000 -0.00018 -0.00021 2.45472 D74 2.21486 -0.00018 0.00000 -0.01210 -0.01228 2.20258 D75 0.24908 -0.00034 0.00000 -0.01640 -0.01638 0.23270 D76 -2.42318 -0.00036 0.00000 -0.02098 -0.02094 -2.44412 D77 -1.74693 -0.00012 0.00000 -0.00556 -0.00560 -1.75253 D78 2.40596 0.00024 0.00000 -0.00094 -0.00096 2.40500 D79 0.33243 0.00053 0.00000 -0.00136 -0.00142 0.33101 D80 1.72493 0.00023 0.00000 0.00928 0.00924 1.73417 D81 -2.43268 -0.00002 0.00000 0.00804 0.00798 -2.42470 D82 -0.36265 0.00092 0.00000 0.01545 0.01535 -0.34730 Item Value Threshold Converged? Maximum Force 0.009884 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.087479 0.001800 NO RMS Displacement 0.021744 0.001200 NO Predicted change in Energy=-4.020612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219046 0.870881 -0.115555 2 6 0 -1.611966 1.527690 -1.266438 3 6 0 -1.565435 -1.204612 -1.271790 4 6 0 -1.189923 -0.539650 -0.118316 5 1 0 -0.723862 1.418706 0.681157 6 1 0 -1.493240 2.607875 -1.324514 7 1 0 -1.416825 -2.281018 -1.330764 8 1 0 -0.667401 -1.069945 0.672690 9 6 0 -2.642426 0.924195 -2.196958 10 1 0 -2.489069 1.294421 -3.219017 11 1 0 -3.631651 1.297204 -1.901031 12 6 0 -2.650361 -0.631952 -2.161304 13 1 0 -2.572230 -1.047586 -3.173662 14 1 0 -3.618108 -0.979234 -1.776517 15 6 0 0.155296 -0.525133 -2.602759 16 6 0 0.177904 0.858819 -2.574410 17 6 0 2.090115 0.121053 -1.667443 18 1 0 -0.224417 -1.150290 -3.399119 19 1 0 -0.181971 1.538099 -3.333733 20 1 0 2.916850 0.137842 -2.400463 21 1 0 2.481446 0.086116 -0.647031 22 8 0 1.261287 -1.007389 -1.903669 23 8 0 1.278433 1.276881 -1.824894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382141 0.000000 3 C 2.400945 2.732703 0.000000 4 C 1.410835 2.402123 1.383361 0.000000 5 H 1.086310 2.143299 3.376988 2.165994 0.000000 6 H 2.133989 1.088241 3.813535 3.384351 2.455358 7 H 3.383832 3.814246 1.088215 2.133982 4.268019 8 H 2.166207 3.376407 2.146068 1.086248 2.489306 9 C 2.522120 1.513910 2.558840 2.928030 3.494135 10 H 3.379914 2.153205 3.299994 3.829614 4.282845 11 H 3.031557 2.129545 3.305189 3.537533 3.890719 12 C 2.914148 2.557949 1.515334 2.513006 3.999523 13 H 3.855339 3.345393 2.157640 3.391742 4.935453 14 H 3.455028 3.251070 2.125796 2.973036 4.490761 15 C 3.166046 3.020438 2.279053 2.825293 3.916060 16 C 2.828000 2.315559 2.998966 3.139915 3.424233 17 C 3.731105 3.980557 3.908577 3.687136 3.888224 18 H 3.981986 3.693941 2.515315 3.474011 4.847457 19 H 3.446357 2.513704 3.699736 3.958777 4.053054 20 H 4.781609 4.871125 4.813208 4.746871 4.938803 21 H 3.819943 4.383813 4.293431 3.761659 3.716702 22 O 3.588496 3.884362 2.903193 3.068338 4.063013 23 O 3.053535 2.954519 3.814619 3.507845 3.210855 6 7 8 9 10 6 H 0.000000 7 H 4.889495 0.000000 8 H 4.265817 2.458081 0.000000 9 C 2.217333 3.539178 4.014001 0.000000 10 H 2.511171 4.183178 4.904497 1.097812 0.000000 11 H 2.573525 4.246685 4.584126 1.097850 1.744301 12 C 3.540568 2.220547 3.486473 1.556575 2.203562 13 H 4.236268 2.500518 4.292238 2.201544 2.343922 14 H 4.193653 2.595955 3.835820 2.179855 2.919768 15 C 3.763950 2.678184 3.420850 3.176865 3.268519 16 C 2.722896 3.734755 3.870185 2.846227 2.778132 17 C 4.375193 4.264027 3.807702 4.829323 4.975249 18 H 4.476350 2.641681 4.096624 3.405208 3.337319 19 H 2.626940 4.485801 4.805098 2.779024 2.322766 20 H 5.167942 5.076996 4.873385 5.618302 5.588530 21 H 4.755668 4.611652 3.604633 5.418368 5.725481 22 O 4.581809 3.020371 3.218909 4.365319 4.592782 23 O 3.115140 4.490794 3.941039 3.954232 4.017208 11 12 13 14 15 11 H 0.000000 12 C 2.179980 0.000000 13 H 2.870540 1.097144 0.000000 14 H 2.279881 1.097817 1.746582 0.000000 15 C 4.260786 2.842182 2.835186 3.889403 0.000000 16 C 3.893370 3.223683 3.399517 4.292410 1.384427 17 C 5.846067 4.825248 5.037050 5.814322 2.244080 18 H 4.454631 2.772375 2.360848 3.765533 1.081293 19 H 3.743121 3.489507 3.524873 4.535298 2.214723 20 H 6.669064 5.625266 5.668605 6.659043 2.847217 21 H 6.356823 5.398526 5.762706 6.294066 3.099915 22 O 5.408511 3.938060 4.038607 4.881133 1.394458 23 O 4.910716 4.380894 4.695735 5.391522 2.261364 16 17 18 19 20 16 C 0.000000 17 C 2.241302 0.000000 18 H 2.208739 3.157859 0.000000 19 H 1.080511 3.153873 2.689519 0.000000 20 H 2.837585 1.105030 3.538949 3.526245 0.000000 21 H 3.101316 1.093435 4.052701 4.052210 1.807422 22 O 2.259722 1.419908 2.112844 3.256929 2.073463 23 O 1.395605 1.421111 3.260047 2.116036 2.076800 21 22 23 21 H 0.000000 22 O 2.064868 0.000000 23 O 2.062164 2.285692 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 -0.838147 0.766233 1.436661 2 6 0 -1.142014 1.373658 0.232912 3 6 0 -1.064761 -1.355972 0.336921 4 6 0 -0.793181 -0.642846 1.490776 5 1 0 -0.416555 1.350622 2.249570 6 1 0 -1.030941 2.452484 0.143101 7 1 0 -0.899806 -2.431602 0.331957 8 1 0 -0.331864 -1.135530 2.341883 9 6 0 -2.085354 0.720971 -0.755031 10 1 0 -1.852285 1.054689 -1.774590 11 1 0 -3.099726 1.090667 -0.555910 12 6 0 -2.078867 -0.832692 -0.660077 13 1 0 -1.912807 -1.284909 -1.645799 14 1 0 -3.071146 -1.179060 -0.342881 15 6 0 0.752290 -0.702470 -0.873592 16 6 0 0.757061 0.681751 -0.896953 17 6 0 2.595976 0.005971 0.191692 18 1 0 0.446602 -1.362466 -1.673688 19 1 0 0.453551 1.326813 -1.708914 20 1 0 3.480162 0.007015 -0.471109 21 1 0 2.902102 0.014991 1.241362 22 8 0 1.802102 -1.142273 -0.067997 23 8 0 1.787235 1.143356 -0.076358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9581167 0.9991008 0.9269377 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3053916542 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004728 -0.000994 0.002189 Ang= -0.61 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=329173426. 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) = -500.508310421 A.U. after 11 cycles NFock= 11 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 -0.000036506 -0.000240471 0.000187815 2 6 0.000300878 -0.000041963 -0.000049794 3 6 -0.000512600 0.000084124 -0.000206842 4 6 0.000190416 0.000112198 0.000149029 5 1 -0.000050434 0.000024863 -0.000006049 6 1 -0.000003554 0.000032844 0.000054909 7 1 -0.000025965 0.000014070 -0.000141576 8 1 -0.000030519 -0.000004190 0.000028352 9 6 -0.000022855 0.000135264 -0.000088087 10 1 -0.000045500 0.000009402 -0.000004254 11 1 0.000016035 -0.000021981 0.000045222 12 6 0.000143056 -0.000237465 0.000203703 13 1 0.000049307 0.000000398 0.000002649 14 1 -0.000020833 -0.000005108 -0.000072696 15 6 0.000784615 0.001143002 0.000155073 16 6 0.000800238 0.000678132 0.000992436 17 6 -0.000308076 0.000287447 -0.000216070 18 1 -0.000042039 -0.000082565 0.000092185 19 1 -0.000047576 -0.000007876 -0.000091819 20 1 0.000091736 0.000185588 0.000130865 21 1 -0.000138576 -0.000187685 0.000053050 22 8 0.000287912 -0.000801186 0.000498725 23 8 -0.001379161 -0.001076843 -0.001716828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716828 RMS 0.000419527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160766 RMS 0.000212022 Search for a saddle point. Step number 52 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 12 13 14 34 35 37 39 40 42 43 44 45 46 47 48 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04045 -0.00202 0.00250 0.00334 0.00453 Eigenvalues --- 0.01368 0.01526 0.01652 0.01795 0.02310 Eigenvalues --- 0.02326 0.02617 0.02959 0.03069 0.03259 Eigenvalues --- 0.03760 0.03939 0.04063 0.04167 0.04320 Eigenvalues --- 0.04483 0.05307 0.05558 0.05711 0.06486 Eigenvalues --- 0.06690 0.07175 0.07781 0.07863 0.08625 Eigenvalues --- 0.09728 0.09842 0.10319 0.10481 0.10711 Eigenvalues --- 0.11359 0.11982 0.14311 0.17388 0.18104 Eigenvalues --- 0.21462 0.22930 0.23536 0.24213 0.25247 Eigenvalues --- 0.28362 0.31043 0.31303 0.31412 0.31429 Eigenvalues --- 0.31570 0.31704 0.32073 0.32364 0.32539 Eigenvalues --- 0.33207 0.35176 0.36256 0.37170 0.37583 Eigenvalues --- 0.38541 0.39608 0.53292 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D31 1 0.61494 0.59355 0.14827 -0.12587 0.12063 D67 D32 D5 D35 D2 1 -0.11961 0.11165 -0.11042 -0.11021 -0.10838 RFO step: Lambda0=3.169496998D-07 Lambda=-2.07108759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06653097 RMS(Int)= 0.00253852 Iteration 2 RMS(Cart)= 0.00322686 RMS(Int)= 0.00068223 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00068222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61187 0.00017 0.00000 0.00358 0.00362 2.61549 R2 2.66609 -0.00010 0.00000 -0.00227 -0.00220 2.66389 R3 2.05283 -0.00001 0.00000 0.00000 0.00000 2.05283 R4 2.05648 0.00003 0.00000 0.00001 0.00001 2.05649 R5 2.86087 0.00002 0.00000 0.00208 0.00209 2.86296 R6 4.37577 -0.00003 0.00000 -0.01558 -0.01565 4.36012 R7 2.61417 0.00021 0.00000 0.00367 0.00370 2.61787 R8 2.05643 -0.00001 0.00000 0.00053 0.00053 2.05696 R9 2.86357 -0.00028 0.00000 -0.00795 -0.00785 2.85571 R10 4.30679 0.00014 0.00000 0.00358 0.00352 4.31031 R11 2.05271 0.00001 0.00000 0.00004 0.00004 2.05275 R12 2.07456 0.00000 0.00000 -0.00155 -0.00155 2.07301 R13 2.07464 -0.00001 0.00000 0.00025 0.00025 2.07489 R14 2.94150 0.00004 0.00000 0.00242 0.00256 2.94406 R15 2.07330 0.00000 0.00000 0.00166 0.00166 2.07497 R16 2.07457 0.00000 0.00000 -0.00041 -0.00041 2.07417 R17 2.61619 -0.00023 0.00000 -0.00104 -0.00185 2.61434 R18 2.04335 0.00000 0.00000 -0.00029 -0.00029 2.04306 R19 2.63514 0.00035 0.00000 0.00384 0.00373 2.63887 R20 2.04187 0.00008 0.00000 0.00215 0.00215 2.04402 R21 2.63731 -0.00216 0.00000 -0.03131 -0.03158 2.60573 R22 2.08820 -0.00001 0.00000 -0.00067 -0.00067 2.08753 R23 2.06629 0.00000 0.00000 0.00066 0.00066 2.06695 R24 2.68324 -0.00017 0.00000 0.00174 0.00224 2.68548 R25 2.68551 -0.00021 0.00000 -0.00410 -0.00365 2.68186 A1 2.07071 -0.00004 0.00000 -0.00314 -0.00394 2.06677 A2 2.09513 -0.00001 0.00000 0.00291 0.00325 2.09838 A3 2.09003 0.00005 0.00000 0.00319 0.00354 2.09357 A4 2.07729 0.00001 0.00000 0.00401 0.00398 2.08127 A5 2.11282 0.00000 0.00000 -0.01671 -0.01789 2.09493 A6 1.68438 0.00009 0.00000 0.01560 0.01600 1.70038 A7 2.02321 -0.00002 0.00000 0.00194 0.00279 2.02600 A8 1.74391 0.00001 0.00000 -0.00997 -0.00955 1.73435 A9 1.63463 -0.00007 0.00000 0.02051 0.01979 1.65443 A10 2.07554 0.00001 0.00000 -0.00374 -0.00373 2.07181 A11 2.09688 0.00009 0.00000 0.01984 0.01888 2.11576 A12 1.70993 -0.00004 0.00000 -0.00922 -0.00883 1.70111 A13 2.02614 -0.00009 0.00000 -0.00780 -0.00698 2.01916 A14 1.73164 -0.00001 0.00000 0.00708 0.00750 1.73914 A15 1.65598 0.00003 0.00000 -0.01653 -0.01732 1.63866 A16 2.06759 -0.00004 0.00000 0.00076 -0.00002 2.06757 A17 2.09046 0.00001 0.00000 0.00083 0.00118 2.09164 A18 2.09798 0.00003 0.00000 -0.00311 -0.00273 2.09525 A19 1.92060 -0.00001 0.00000 0.00447 0.00573 1.92633 A20 1.88830 0.00001 0.00000 -0.00865 -0.00763 1.88067 A21 1.96916 -0.00001 0.00000 0.00378 0.00010 1.96927 A22 1.83614 0.00000 0.00000 0.00504 0.00449 1.84063 A23 1.93819 0.00001 0.00000 -0.00171 -0.00076 1.93743 A24 1.90594 -0.00001 0.00000 -0.00318 -0.00196 1.90398 A25 1.96883 -0.00001 0.00000 -0.00046 -0.00394 1.96488 A26 1.92569 0.00000 0.00000 -0.00634 -0.00526 1.92044 A27 1.88162 0.00001 0.00000 0.01012 0.01119 1.89281 A28 1.93610 -0.00001 0.00000 0.00017 0.00104 1.93713 A29 1.90580 0.00001 0.00000 0.00062 0.00180 1.90760 A30 1.84040 -0.00001 0.00000 -0.00394 -0.00446 1.83594 A31 1.87382 0.00000 0.00000 -0.00024 -0.00211 1.87171 A32 1.56340 -0.00008 0.00000 -0.02770 -0.02698 1.53642 A33 1.77516 -0.00015 0.00000 0.02174 0.02275 1.79791 A34 2.21277 -0.00009 0.00000 0.00036 0.00001 2.21277 A35 1.89917 0.00033 0.00000 0.00493 0.00502 1.90419 A36 2.03510 -0.00013 0.00000 -0.00005 0.00020 2.03530 A37 1.86262 0.00003 0.00000 0.00333 0.00161 1.86423 A38 1.52869 0.00008 0.00000 0.02821 0.02900 1.55769 A39 1.79225 -0.00001 0.00000 -0.01922 -0.01823 1.77402 A40 2.22512 0.00004 0.00000 -0.00817 -0.00855 2.21657 A41 1.90004 -0.00011 0.00000 -0.00030 -0.00025 1.89980 A42 2.03950 0.00002 0.00000 0.00028 0.00052 2.04002 A43 1.93026 0.00000 0.00000 -0.00122 -0.00120 1.92906 A44 1.91604 0.00025 0.00000 0.01016 0.01023 1.92627 A45 1.91927 -0.00016 0.00000 -0.00607 -0.00586 1.91341 A46 1.91641 -0.00027 0.00000 -0.00953 -0.00956 1.90685 A47 1.91112 0.00014 0.00000 0.00553 0.00534 1.91647 A48 1.86978 0.00003 0.00000 0.00116 0.00113 1.87090 A49 1.84577 -0.00080 0.00000 -0.00905 -0.00970 1.83608 A50 1.84031 0.00056 0.00000 0.01570 0.01482 1.85513 D1 -2.98038 -0.00004 0.00000 -0.01142 -0.01150 -2.99188 D2 0.56997 0.00001 0.00000 0.01805 0.01748 0.58744 D3 -1.14497 0.00004 0.00000 -0.01261 -0.01188 -1.15685 D4 -0.08831 -0.00003 0.00000 0.00228 0.00215 -0.08616 D5 -2.82114 0.00002 0.00000 0.03176 0.03112 -2.79002 D6 1.74710 0.00004 0.00000 0.00110 0.00177 1.74887 D7 -0.00772 -0.00003 0.00000 0.03518 0.03513 0.02742 D8 2.88623 -0.00001 0.00000 0.02791 0.02782 2.91405 D9 -2.90054 -0.00003 0.00000 0.02155 0.02156 -2.87898 D10 -0.00659 -0.00001 0.00000 0.01428 0.01424 0.00765 D11 -2.67559 -0.00004 0.00000 -0.12331 -0.12278 -2.79838 D12 1.61026 -0.00004 0.00000 -0.12689 -0.12691 1.48336 D13 -0.50029 -0.00004 0.00000 -0.11935 -0.11931 -0.61959 D14 0.86277 0.00000 0.00000 -0.09533 -0.09515 0.76762 D15 -1.13455 0.00000 0.00000 -0.09892 -0.09928 -1.23383 D16 3.03808 0.00000 0.00000 -0.09138 -0.09168 2.94640 D17 -0.93289 0.00002 0.00000 -0.09498 -0.09514 -1.02802 D18 -2.93021 0.00002 0.00000 -0.09856 -0.09926 -3.02947 D19 1.24242 0.00002 0.00000 -0.09102 -0.09166 1.15076 D20 1.03479 -0.00014 0.00000 -0.07666 -0.07654 0.95825 D21 -3.00452 -0.00007 0.00000 -0.07481 -0.07476 -3.07928 D22 -0.96251 -0.00003 0.00000 -0.06930 -0.06907 -1.03158 D23 -3.13587 -0.00011 0.00000 -0.07060 -0.07037 3.07694 D24 -0.89199 -0.00003 0.00000 -0.06875 -0.06860 -0.96059 D25 1.15001 0.00001 0.00000 -0.06323 -0.06290 1.08711 D26 -1.09174 -0.00014 0.00000 -0.06551 -0.06459 -1.15634 D27 1.15214 -0.00007 0.00000 -0.06367 -0.06282 1.08931 D28 -3.08904 -0.00003 0.00000 -0.05815 -0.05713 3.13702 D29 2.99630 -0.00002 0.00000 -0.01223 -0.01219 2.98410 D30 0.10345 -0.00004 0.00000 -0.00551 -0.00543 0.09801 D31 -0.59218 -0.00002 0.00000 0.00644 0.00698 -0.58520 D32 2.79816 -0.00004 0.00000 0.01316 0.01374 2.81189 D33 1.16028 0.00001 0.00000 -0.01385 -0.01458 1.14570 D34 -1.73257 0.00000 0.00000 -0.00713 -0.00782 -1.74039 D35 0.60103 0.00001 0.00000 -0.10878 -0.10872 0.49231 D36 2.77724 -0.00001 0.00000 -0.11376 -0.11426 2.66298 D37 -1.50457 -0.00001 0.00000 -0.11615 -0.11613 -1.62070 D38 -2.97531 0.00004 0.00000 -0.08988 -0.08955 -3.06486 D39 -0.79910 0.00002 0.00000 -0.09486 -0.09509 -0.89418 D40 1.20228 0.00001 0.00000 -0.09724 -0.09696 1.10531 D41 -1.18190 0.00002 0.00000 -0.09203 -0.09133 -1.27322 D42 0.99431 0.00000 0.00000 -0.09702 -0.09686 0.89745 D43 2.99569 0.00000 0.00000 -0.09940 -0.09874 2.89695 D44 -0.95830 -0.00020 0.00000 -0.07814 -0.07824 -1.03654 D45 3.07888 -0.00007 0.00000 -0.06754 -0.06750 3.01137 D46 1.03482 0.00010 0.00000 -0.06328 -0.06336 0.97145 D47 -3.07292 -0.00020 0.00000 -0.07356 -0.07384 3.13643 D48 0.96426 -0.00007 0.00000 -0.06296 -0.06310 0.90115 D49 -1.07980 0.00010 0.00000 -0.05869 -0.05896 -1.13877 D50 1.16035 -0.00011 0.00000 -0.06305 -0.06403 1.09632 D51 -1.08566 0.00002 0.00000 -0.05246 -0.05329 -1.13895 D52 -3.12972 0.00019 0.00000 -0.04819 -0.04915 3.10431 D53 -0.06514 0.00003 0.00000 0.15314 0.15301 0.08787 D54 -2.23565 0.00004 0.00000 0.16172 0.16207 -2.07358 D55 2.02658 0.00005 0.00000 0.16603 0.16583 2.19241 D56 2.10052 0.00002 0.00000 0.16057 0.16007 2.26059 D57 -0.06999 0.00003 0.00000 0.16914 0.16913 0.09914 D58 -2.09094 0.00004 0.00000 0.17346 0.17288 -1.91806 D59 -2.16561 0.00002 0.00000 0.16383 0.16392 -2.00169 D60 1.94706 0.00003 0.00000 0.17240 0.17299 2.12005 D61 -0.07389 0.00004 0.00000 0.17672 0.17674 0.10285 D62 -0.04335 0.00019 0.00000 0.08782 0.08782 0.04447 D63 -1.79009 0.00004 0.00000 0.05098 0.05163 -1.73847 D64 1.87969 0.00015 0.00000 0.06722 0.06759 1.94728 D65 1.75343 0.00003 0.00000 0.05062 0.05003 1.80345 D66 0.00669 -0.00012 0.00000 0.01378 0.01383 0.02052 D67 -2.60671 -0.00001 0.00000 0.03002 0.02979 -2.57692 D68 -1.95168 0.00022 0.00000 0.06074 0.06032 -1.89136 D69 2.58476 0.00007 0.00000 0.02390 0.02413 2.60890 D70 -0.02864 0.00017 0.00000 0.04014 0.04009 0.01145 D71 -2.16218 -0.00013 0.00000 -0.02571 -0.02448 -2.18666 D72 -0.18796 -0.00008 0.00000 -0.01417 -0.01424 -0.20220 D73 2.45472 0.00008 0.00000 -0.00529 -0.00540 2.44932 D74 2.20258 -0.00013 0.00000 -0.05271 -0.05391 2.14867 D75 0.23270 -0.00012 0.00000 -0.04739 -0.04722 0.18547 D76 -2.44412 -0.00004 0.00000 -0.03022 -0.03001 -2.47413 D77 -1.75253 -0.00011 0.00000 -0.01696 -0.01678 -1.76932 D78 2.40500 -0.00010 0.00000 -0.01585 -0.01566 2.38934 D79 0.33101 -0.00014 0.00000 -0.01791 -0.01745 0.31357 D80 1.73417 0.00018 0.00000 0.04652 0.04656 1.78072 D81 -2.42470 0.00017 0.00000 0.04469 0.04474 -2.37996 D82 -0.34730 -0.00005 0.00000 0.03701 0.03689 -0.31041 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.299422 0.001800 NO RMS Displacement 0.066547 0.001200 NO Predicted change in Energy=-8.502808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184435 0.859812 -0.116838 2 6 0 -1.570440 1.524672 -1.267739 3 6 0 -1.596282 -1.203965 -1.273956 4 6 0 -1.214052 -0.549546 -0.114324 5 1 0 -0.665272 1.392817 0.674645 6 1 0 -1.420887 2.600437 -1.335863 7 1 0 -1.479344 -2.284854 -1.327091 8 1 0 -0.723183 -1.099101 0.683806 9 6 0 -2.659179 0.946460 -2.148414 10 1 0 -2.604786 1.377634 -3.155648 11 1 0 -3.626142 1.271809 -1.742584 12 6 0 -2.628033 -0.610137 -2.204828 13 1 0 -2.456892 -0.963195 -3.230361 14 1 0 -3.614314 -1.003009 -1.926204 15 6 0 0.168035 -0.564506 -2.570435 16 6 0 0.163537 0.818187 -2.615972 17 6 0 2.082047 0.162453 -1.665900 18 1 0 -0.196240 -1.238533 -3.333231 19 1 0 -0.220070 1.442033 -3.411975 20 1 0 2.927296 0.145513 -2.376934 21 1 0 2.448030 0.201632 -0.635908 22 8 0 1.272761 -0.993824 -1.832001 23 8 0 1.261248 1.290181 -1.927786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384056 0.000000 3 C 2.401607 2.728766 0.000000 4 C 1.409672 2.399949 1.385319 0.000000 5 H 1.086310 2.146991 3.377440 2.167119 0.000000 6 H 2.138154 1.088245 3.808946 3.384868 2.464030 7 H 3.382397 3.811077 1.088494 2.133653 4.265551 8 H 2.165901 3.377951 2.146190 1.086267 2.492608 9 C 2.511907 1.515015 2.553185 2.909287 3.484905 10 H 3.394097 2.157705 3.349999 3.859768 4.293377 11 H 2.962216 2.124931 3.235645 3.433183 3.824185 12 C 2.933330 2.560087 1.511179 2.524523 4.019405 13 H 3.825771 3.290465 2.150847 3.380154 4.899976 14 H 3.556433 3.316650 2.130320 3.041347 4.604481 15 C 3.142928 3.013963 2.280917 2.818310 3.880214 16 C 2.839794 2.307277 2.997844 3.166494 3.441698 17 C 3.681821 3.918524 3.943453 3.711953 3.813097 18 H 3.965447 3.713486 2.490367 3.445578 4.817371 19 H 3.482370 2.535364 3.669658 3.978553 4.111093 20 H 4.746008 4.833427 4.847722 4.770039 4.875905 21 H 3.727926 4.277585 4.328888 3.774541 3.581776 22 O 3.523572 3.839922 2.930356 3.054838 3.966774 23 O 3.073453 2.917036 3.848862 3.577758 3.239546 6 7 8 9 10 6 H 0.000000 7 H 4.885648 0.000000 8 H 4.272287 2.453874 0.000000 9 C 2.220191 3.536662 3.994230 0.000000 10 H 2.491683 4.245475 4.941260 1.096990 0.000000 11 H 2.606497 4.175072 4.464947 1.097983 1.746744 12 C 3.538374 2.212370 3.494530 1.557931 2.203595 13 H 4.166761 2.514920 4.283097 2.204158 2.346685 14 H 4.259630 2.561281 3.896155 2.182222 2.863239 15 C 3.750427 2.686887 3.416160 3.233305 3.435538 16 C 2.706565 3.740205 3.918010 2.864051 2.875386 17 C 4.280565 4.334467 3.870652 4.829774 5.065809 18 H 4.497436 2.601104 4.053850 3.499151 3.560471 19 H 2.663475 4.452212 4.846226 2.791313 2.399316 20 H 5.100703 5.140752 4.923737 5.648225 5.720878 21 H 4.605726 4.699427 3.672893 5.378292 5.767410 22 O 4.518916 3.081521 3.213123 4.396018 4.734049 23 O 3.043187 4.544508 4.057961 3.941645 4.057279 11 12 13 14 15 11 H 0.000000 12 C 2.179820 0.000000 13 H 2.928458 1.098024 0.000000 14 H 2.282248 1.097602 1.744144 0.000000 15 C 4.295716 2.820239 2.735818 3.861798 0.000000 16 C 3.915386 3.162595 3.227606 4.250258 1.383450 17 C 5.815494 4.803351 4.931185 5.820188 2.238324 18 H 4.538304 2.753505 2.279680 3.703840 1.081141 19 H 3.796994 3.386280 3.289601 4.439216 2.210207 20 H 6.679708 5.609127 5.563008 6.656946 2.855712 21 H 6.266225 5.374652 5.669768 6.314114 3.086703 22 O 5.398179 3.937309 3.983298 4.887992 1.396430 23 O 4.890932 4.337564 4.538609 5.387934 2.246770 16 17 18 19 20 16 C 0.000000 17 C 2.239041 0.000000 18 H 2.207713 3.151721 0.000000 19 H 1.081646 3.160039 2.681828 0.000000 20 H 2.854469 1.104673 3.547755 3.557835 0.000000 21 H 3.085401 1.093783 4.042498 4.045231 1.806659 22 O 2.264591 1.421094 2.114601 3.264699 2.081472 23 O 1.378894 1.419179 3.239435 2.102422 2.070680 21 22 23 21 H 0.000000 22 O 2.059371 0.000000 23 O 2.064543 2.286042 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 -0.803773 0.678414 1.479088 2 6 0 -1.093282 1.361853 0.310882 3 6 0 -1.105685 -1.366336 0.256156 4 6 0 -0.826878 -0.730865 1.455136 5 1 0 -0.356549 1.199306 2.320951 6 1 0 -0.943515 2.439114 0.274053 7 1 0 -0.979564 -2.445759 0.194857 8 1 0 -0.403328 -1.292571 2.282824 9 6 0 -2.100176 0.795466 -0.669241 10 1 0 -1.962059 1.244190 -1.660684 11 1 0 -3.099758 1.110613 -0.342004 12 6 0 -2.057019 -0.759813 -0.749208 13 1 0 -1.797338 -1.094504 -1.762226 14 1 0 -3.061622 -1.160634 -0.562538 15 6 0 0.759803 -0.698827 -0.873874 16 6 0 0.752713 0.684425 -0.896147 17 6 0 2.586215 0.018537 0.203021 18 1 0 0.465115 -1.360716 -1.676325 19 1 0 0.435502 1.320720 -1.711294 20 1 0 3.489124 0.016643 -0.433418 21 1 0 2.862786 0.041057 1.261020 22 8 0 1.799493 -1.137297 -0.051192 23 8 0 1.785469 1.147975 -0.108819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9568921 1.0016135 0.9301244 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8777686473 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.023401 0.000489 0.003421 Ang= -2.71 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=329173426. 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) = -500.508095059 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 -0.000383987 0.000879735 -0.000838326 2 6 -0.000070876 -0.000653150 -0.000259428 3 6 0.001526883 -0.001291973 0.001622799 4 6 -0.000273835 -0.000184362 -0.000613481 5 1 0.000186723 -0.000125842 0.000036674 6 1 0.000006442 -0.000101381 0.000300563 7 1 0.000142135 -0.000046208 0.000039208 8 1 -0.000043860 -0.000061991 -0.000084709 9 6 0.000082119 -0.000255089 0.000054250 10 1 0.000085248 -0.000168894 -0.000082026 11 1 -0.000055867 0.000083797 -0.000101526 12 6 -0.000833655 0.001658225 -0.000818075 13 1 -0.000157836 -0.000092130 -0.000002002 14 1 -0.000043858 0.000179674 0.000235588 15 6 -0.001834991 -0.004532658 -0.000820005 16 6 -0.005316586 -0.002639737 -0.002582896 17 6 0.001062714 -0.001116323 0.001602591 18 1 0.000205351 -0.000116302 -0.000034548 19 1 -0.000103766 -0.000285078 0.000317375 20 1 -0.000019463 -0.000711496 -0.000140723 21 1 0.000200326 0.000672095 -0.000140112 22 8 -0.001579000 0.003262363 -0.002465347 23 8 0.007219638 0.005646724 0.004774154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007219638 RMS 0.001755091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009453855 RMS 0.000910267 Search for a saddle point. Step number 53 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 20 21 36 37 41 43 44 45 46 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04158 0.00033 0.00153 0.00352 0.00414 Eigenvalues --- 0.01298 0.01458 0.01605 0.01792 0.02316 Eigenvalues --- 0.02323 0.02607 0.02910 0.03064 0.03273 Eigenvalues --- 0.03750 0.03942 0.04064 0.04198 0.04353 Eigenvalues --- 0.04471 0.05342 0.05579 0.05719 0.06486 Eigenvalues --- 0.06701 0.07183 0.07784 0.07876 0.08619 Eigenvalues --- 0.09733 0.09861 0.10351 0.10550 0.10712 Eigenvalues --- 0.11386 0.12027 0.14374 0.17438 0.18120 Eigenvalues --- 0.21498 0.23127 0.23636 0.24375 0.25263 Eigenvalues --- 0.29254 0.31043 0.31305 0.31414 0.31429 Eigenvalues --- 0.31610 0.31725 0.32073 0.32365 0.32545 Eigenvalues --- 0.33218 0.35352 0.36702 0.37236 0.37584 Eigenvalues --- 0.38543 0.39658 0.53306 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D67 1 0.62038 0.57872 0.15727 -0.13384 -0.12560 D31 D35 D5 D13 D2 1 0.12255 -0.10818 -0.10813 0.10780 -0.10757 RFO step: Lambda0=1.289650947D-05 Lambda=-5.48179685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02164302 RMS(Int)= 0.00029427 Iteration 2 RMS(Cart)= 0.00036996 RMS(Int)= 0.00007567 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61549 -0.00081 0.00000 -0.00173 -0.00177 2.61372 R2 2.66389 0.00033 0.00000 0.00189 0.00182 2.66572 R3 2.05283 0.00005 0.00000 0.00003 0.00003 2.05286 R4 2.05649 -0.00012 0.00000 -0.00013 -0.00013 2.05636 R5 2.86296 -0.00001 0.00000 -0.00082 -0.00080 2.86217 R6 4.36012 -0.00035 0.00000 -0.02085 -0.02085 4.33927 R7 2.61787 -0.00075 0.00000 -0.00380 -0.00382 2.61405 R8 2.05696 0.00006 0.00000 -0.00036 -0.00036 2.05660 R9 2.85571 0.00160 0.00000 0.00570 0.00575 2.86146 R10 4.31031 -0.00020 0.00000 0.03444 0.03443 4.34474 R11 2.05275 -0.00005 0.00000 0.00009 0.00009 2.05284 R12 2.07301 0.00001 0.00000 0.00055 0.00055 2.07356 R13 2.07489 0.00004 0.00000 -0.00019 -0.00019 2.07470 R14 2.94406 -0.00037 0.00000 -0.00217 -0.00208 2.94199 R15 2.07497 0.00001 0.00000 -0.00062 -0.00062 2.07435 R16 2.07417 0.00004 0.00000 0.00034 0.00034 2.07451 R17 2.61434 0.00115 0.00000 0.00141 0.00131 2.61565 R18 2.04306 0.00003 0.00000 -0.00042 -0.00042 2.04264 R19 2.63887 -0.00169 0.00000 -0.00765 -0.00768 2.63119 R20 2.04402 -0.00036 0.00000 -0.00137 -0.00137 2.04264 R21 2.60573 0.00945 0.00000 0.02853 0.02851 2.63424 R22 2.08753 0.00009 0.00000 0.00017 0.00017 2.08770 R23 2.06695 -0.00004 0.00000 -0.00003 -0.00003 2.06692 R24 2.68548 0.00094 0.00000 -0.00072 -0.00066 2.68482 R25 2.68186 0.00091 0.00000 0.00309 0.00315 2.68501 A1 2.06677 0.00024 0.00000 0.00148 0.00139 2.06816 A2 2.09838 0.00003 0.00000 -0.00094 -0.00092 2.09746 A3 2.09357 -0.00027 0.00000 -0.00269 -0.00266 2.09091 A4 2.08127 -0.00010 0.00000 -0.00391 -0.00393 2.07734 A5 2.09493 0.00001 0.00000 0.00546 0.00535 2.10028 A6 1.70038 -0.00013 0.00000 0.00090 0.00097 1.70135 A7 2.02600 0.00007 0.00000 -0.00056 -0.00043 2.02558 A8 1.73435 -0.00010 0.00000 0.00021 0.00023 1.73459 A9 1.65443 0.00030 0.00000 -0.00330 -0.00342 1.65101 A10 2.07181 0.00009 0.00000 0.00422 0.00419 2.07600 A11 2.11576 -0.00050 0.00000 -0.00656 -0.00664 2.10912 A12 1.70111 0.00004 0.00000 -0.00486 -0.00479 1.69631 A13 2.01916 0.00042 0.00000 0.00371 0.00383 2.02299 A14 1.73914 0.00007 0.00000 0.00024 0.00028 1.73942 A15 1.63866 -0.00015 0.00000 0.00121 0.00105 1.63972 A16 2.06757 0.00016 0.00000 0.00204 0.00198 2.06955 A17 2.09164 0.00003 0.00000 -0.00120 -0.00118 2.09046 A18 2.09525 -0.00019 0.00000 0.00025 0.00028 2.09553 A19 1.92633 0.00010 0.00000 -0.00145 -0.00131 1.92502 A20 1.88067 -0.00006 0.00000 0.00177 0.00187 1.88253 A21 1.96927 0.00006 0.00000 0.00079 0.00041 1.96968 A22 1.84063 0.00001 0.00000 -0.00111 -0.00117 1.83947 A23 1.93743 -0.00007 0.00000 -0.00085 -0.00074 1.93669 A24 1.90398 -0.00005 0.00000 0.00084 0.00096 1.90494 A25 1.96488 0.00005 0.00000 0.00404 0.00369 1.96857 A26 1.92044 -0.00002 0.00000 0.00105 0.00114 1.92157 A27 1.89281 0.00002 0.00000 -0.00497 -0.00485 1.88796 A28 1.93713 0.00003 0.00000 0.00006 0.00016 1.93730 A29 1.90760 -0.00012 0.00000 -0.00192 -0.00182 1.90578 A30 1.83594 0.00004 0.00000 0.00137 0.00132 1.83727 A31 1.87171 0.00005 0.00000 -0.00415 -0.00431 1.86740 A32 1.53642 0.00008 0.00000 0.00406 0.00412 1.54054 A33 1.79791 0.00055 0.00000 -0.00576 -0.00572 1.79219 A34 2.21277 0.00054 0.00000 0.00605 0.00598 2.21876 A35 1.90419 -0.00135 0.00000 -0.00384 -0.00382 1.90037 A36 2.03530 0.00055 0.00000 0.00090 0.00093 2.03622 A37 1.86423 -0.00015 0.00000 0.00543 0.00527 1.86950 A38 1.55769 -0.00019 0.00000 -0.00701 -0.00695 1.55074 A39 1.77402 0.00026 0.00000 0.00632 0.00639 1.78041 A40 2.21657 -0.00025 0.00000 0.00001 -0.00005 2.21652 A41 1.89980 0.00040 0.00000 0.00206 0.00208 1.90187 A42 2.04002 -0.00010 0.00000 -0.00438 -0.00435 2.03567 A43 1.92906 -0.00005 0.00000 -0.00038 -0.00037 1.92868 A44 1.92627 -0.00099 0.00000 -0.00817 -0.00816 1.91811 A45 1.91341 0.00072 0.00000 0.00489 0.00487 1.91828 A46 1.90685 0.00106 0.00000 0.00593 0.00591 1.91275 A47 1.91647 -0.00058 0.00000 -0.00319 -0.00319 1.91328 A48 1.87090 -0.00018 0.00000 0.00094 0.00098 1.87188 A49 1.83608 0.00354 0.00000 0.01208 0.01202 1.84810 A50 1.85513 -0.00231 0.00000 -0.00833 -0.00839 1.84674 D1 -2.99188 0.00005 0.00000 0.00119 0.00117 -2.99072 D2 0.58744 0.00010 0.00000 -0.00121 -0.00127 0.58618 D3 -1.15685 -0.00018 0.00000 0.00086 0.00091 -1.15594 D4 -0.08616 -0.00001 0.00000 -0.00935 -0.00937 -0.09553 D5 -2.79002 0.00004 0.00000 -0.01174 -0.01181 -2.80183 D6 1.74887 -0.00024 0.00000 -0.00968 -0.00963 1.73925 D7 0.02742 0.00001 0.00000 -0.01766 -0.01767 0.00975 D8 2.91405 0.00000 0.00000 -0.01289 -0.01290 2.90115 D9 -2.87898 0.00003 0.00000 -0.00740 -0.00741 -2.88638 D10 0.00765 0.00002 0.00000 -0.00263 -0.00264 0.00501 D11 -2.79838 0.00006 0.00000 0.03836 0.03839 -2.75999 D12 1.48336 0.00002 0.00000 0.03945 0.03942 1.52278 D13 -0.61959 0.00009 0.00000 0.03672 0.03670 -0.58289 D14 0.76762 0.00015 0.00000 0.03692 0.03693 0.80455 D15 -1.23383 0.00011 0.00000 0.03801 0.03797 -1.19586 D16 2.94640 0.00017 0.00000 0.03527 0.03525 2.98165 D17 -1.02802 0.00009 0.00000 0.03852 0.03853 -0.98950 D18 -3.02947 0.00006 0.00000 0.03961 0.03956 -2.98991 D19 1.15076 0.00012 0.00000 0.03687 0.03684 1.18760 D20 0.95825 0.00038 0.00000 0.02050 0.02059 0.97884 D21 -3.07928 0.00001 0.00000 0.01909 0.01909 -3.06019 D22 -1.03158 -0.00011 0.00000 0.01360 0.01361 -1.01796 D23 3.07694 0.00021 0.00000 0.01671 0.01681 3.09375 D24 -0.96059 -0.00017 0.00000 0.01530 0.01531 -0.94528 D25 1.08711 -0.00029 0.00000 0.00981 0.00984 1.09695 D26 -1.15634 0.00033 0.00000 0.01541 0.01563 -1.14070 D27 1.08931 -0.00005 0.00000 0.01401 0.01413 1.10345 D28 3.13702 -0.00017 0.00000 0.00851 0.00866 -3.13751 D29 2.98410 0.00002 0.00000 0.00080 0.00079 2.98490 D30 0.09801 0.00000 0.00000 -0.00376 -0.00377 0.09425 D31 -0.58520 0.00016 0.00000 0.00540 0.00545 -0.57975 D32 2.81189 0.00014 0.00000 0.00084 0.00089 2.81278 D33 1.14570 -0.00011 0.00000 0.00225 0.00218 1.14788 D34 -1.74039 -0.00013 0.00000 -0.00231 -0.00238 -1.74277 D35 0.49231 -0.00006 0.00000 0.02971 0.02970 0.52201 D36 2.66298 -0.00001 0.00000 0.03351 0.03347 2.69646 D37 -1.62070 0.00004 0.00000 0.03296 0.03297 -1.58774 D38 -3.06486 0.00000 0.00000 0.03439 0.03440 -3.03045 D39 -0.89418 0.00006 0.00000 0.03820 0.03818 -0.85601 D40 1.10531 0.00011 0.00000 0.03764 0.03767 1.14299 D41 -1.27322 0.00008 0.00000 0.03593 0.03594 -1.23728 D42 0.89745 0.00014 0.00000 0.03974 0.03972 0.93717 D43 2.89695 0.00019 0.00000 0.03918 0.03921 2.93616 D44 -1.03654 0.00073 0.00000 0.02279 0.02269 -1.01385 D45 3.01137 0.00012 0.00000 0.01568 0.01567 3.02704 D46 0.97145 -0.00052 0.00000 0.01423 0.01418 0.98563 D47 3.13643 0.00060 0.00000 0.01966 0.01957 -3.12719 D48 0.90115 -0.00001 0.00000 0.01256 0.01255 0.91370 D49 -1.13877 -0.00064 0.00000 0.01110 0.01106 -1.12771 D50 1.09632 0.00020 0.00000 0.01554 0.01534 1.11167 D51 -1.13895 -0.00042 0.00000 0.00843 0.00832 -1.13063 D52 3.10431 -0.00105 0.00000 0.00698 0.00684 3.11115 D53 0.08787 -0.00011 0.00000 -0.04712 -0.04715 0.04072 D54 -2.07358 -0.00014 0.00000 -0.05153 -0.05152 -2.12510 D55 2.19241 -0.00014 0.00000 -0.05210 -0.05213 2.14027 D56 2.26059 0.00001 0.00000 -0.04909 -0.04915 2.21144 D57 0.09914 -0.00002 0.00000 -0.05351 -0.05352 0.04562 D58 -1.91806 -0.00002 0.00000 -0.05407 -0.05413 -1.97219 D59 -2.00169 -0.00004 0.00000 -0.05043 -0.05042 -2.05211 D60 2.12005 -0.00007 0.00000 -0.05484 -0.05479 2.06526 D61 0.10285 -0.00007 0.00000 -0.05540 -0.05540 0.04744 D62 0.04447 -0.00059 0.00000 -0.02425 -0.02425 0.02021 D63 -1.73847 -0.00009 0.00000 -0.01941 -0.01934 -1.75780 D64 1.94728 -0.00019 0.00000 -0.01360 -0.01353 1.93375 D65 1.80345 -0.00020 0.00000 -0.01949 -0.01957 1.78388 D66 0.02052 0.00031 0.00000 -0.01465 -0.01465 0.00586 D67 -2.57692 0.00021 0.00000 -0.00884 -0.00885 -2.58577 D68 -1.89136 -0.00062 0.00000 -0.01378 -0.01383 -1.90518 D69 2.60890 -0.00012 0.00000 -0.00894 -0.00891 2.59998 D70 0.01145 -0.00022 0.00000 -0.00313 -0.00310 0.00835 D71 -2.18666 0.00037 0.00000 0.01546 0.01554 -2.17112 D72 -0.20220 0.00015 0.00000 0.00644 0.00644 -0.19576 D73 2.44932 -0.00015 0.00000 0.01355 0.01353 2.46284 D74 2.14867 -0.00004 0.00000 0.00669 0.00662 2.15529 D75 0.18547 -0.00014 0.00000 -0.00300 -0.00299 0.18248 D76 -2.47413 -0.00016 0.00000 0.00086 0.00089 -2.47324 D77 -1.76932 0.00011 0.00000 -0.00820 -0.00823 -1.77755 D78 2.38934 0.00010 0.00000 -0.00636 -0.00637 2.38297 D79 0.31357 0.00031 0.00000 -0.00633 -0.00637 0.30720 D80 1.78072 -0.00013 0.00000 0.00206 0.00204 1.78277 D81 -2.37996 -0.00010 0.00000 0.00269 0.00265 -2.37731 D82 -0.31041 0.00076 0.00000 0.00858 0.00853 -0.30188 Item Value Threshold Converged? Maximum Force 0.009454 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.101250 0.001800 NO RMS Displacement 0.021625 0.001200 NO Predicted change in Energy=-2.840055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190489 0.858055 -0.119407 2 6 0 -1.574968 1.520251 -1.271229 3 6 0 -1.595981 -1.211902 -1.268769 4 6 0 -1.207261 -0.552480 -0.116566 5 1 0 -0.672142 1.393407 0.671047 6 1 0 -1.431679 2.597130 -1.333902 7 1 0 -1.471634 -2.291609 -1.325152 8 1 0 -0.705595 -1.096333 0.678816 9 6 0 -2.651054 0.939148 -2.164734 10 1 0 -2.564656 1.347492 -3.179531 11 1 0 -3.622972 1.288088 -1.791951 12 6 0 -2.642124 -0.617484 -2.188069 13 1 0 -2.504734 -0.994794 -3.209687 14 1 0 -3.625863 -0.988802 -1.872624 15 6 0 0.167577 -0.551014 -2.587525 16 6 0 0.162946 0.833004 -2.605421 17 6 0 2.085561 0.159162 -1.661629 18 1 0 -0.201565 -1.214654 -3.356745 19 1 0 -0.215746 1.472115 -3.390608 20 1 0 2.933727 0.147528 -2.369427 21 1 0 2.447852 0.176268 -0.629745 22 8 0 1.272584 -0.988605 -1.862162 23 8 0 1.271617 1.299000 -1.900522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383120 0.000000 3 C 2.402119 2.732234 0.000000 4 C 1.410638 2.400973 1.383297 0.000000 5 H 1.086326 2.145605 3.376981 2.166371 0.000000 6 H 2.134842 1.088176 3.813130 3.384126 2.458793 7 H 3.384264 3.813641 1.088305 2.134278 4.266537 8 H 2.166083 3.377128 2.144581 1.086314 2.489977 9 C 2.514595 1.514593 2.557919 2.916245 3.487707 10 H 3.390021 2.156605 3.337640 3.851516 4.290766 11 H 2.983170 2.125881 3.260730 3.468467 3.845108 12 C 2.926400 2.559165 1.514219 2.520750 4.012363 13 H 3.835377 3.308706 2.154097 3.383264 4.911415 14 H 3.523592 3.295936 2.129516 3.020556 4.568332 15 C 3.149829 3.009857 2.299136 2.827688 3.886412 16 C 2.830667 2.296241 3.010333 3.160923 3.427341 17 C 3.687736 3.924850 3.948152 3.706255 3.817023 18 H 3.969187 3.703419 2.510786 3.456683 4.821466 19 H 3.468133 2.518247 3.689335 3.975102 4.087974 20 H 4.751484 4.839292 4.855693 4.765835 4.878421 21 H 3.736684 4.289625 4.322956 3.762217 3.592750 22 O 3.537524 3.840848 2.937796 3.063812 3.984105 23 O 3.070630 2.923698 3.863529 3.571458 3.224915 6 7 8 9 10 6 H 0.000000 7 H 4.888909 0.000000 8 H 4.268477 2.455888 0.000000 9 C 2.219473 3.540299 4.001721 0.000000 10 H 2.500316 4.228058 4.931048 1.097280 0.000000 11 H 2.593293 4.202426 4.505690 1.097885 1.746121 12 C 3.539565 2.217513 3.492631 1.556832 2.202301 13 H 4.191889 2.510079 4.285752 2.203059 2.343247 14 H 4.238346 2.576380 3.879353 2.180039 2.879659 15 C 3.746999 2.703750 3.424731 3.216211 3.379334 16 C 2.696615 3.751552 3.906778 2.850275 2.834452 17 C 4.292093 4.332797 3.852856 4.826698 5.033952 18 H 4.487178 2.626837 4.068635 3.472715 3.490014 19 H 2.640870 4.473139 4.837053 2.778047 2.361665 20 H 5.111715 5.142675 4.907509 5.644320 5.685807 21 H 4.626788 4.683629 3.643634 5.379314 5.744425 22 O 4.522122 3.084953 3.222013 4.382091 4.681584 23 O 3.051886 4.555101 4.037322 3.947993 4.044158 11 12 13 14 15 11 H 0.000000 12 C 2.179490 0.000000 13 H 2.910667 1.097699 0.000000 14 H 2.278320 1.097783 1.744908 0.000000 15 C 4.287598 2.838732 2.779437 3.884962 0.000000 16 C 3.898976 3.185359 3.289757 4.267440 1.384142 17 C 5.820550 4.819888 4.979850 5.829469 2.245061 18 H 4.518664 2.771054 2.318307 3.738909 1.080917 19 H 3.768124 3.420501 3.370138 4.470937 2.210187 20 H 6.680170 5.631008 5.620302 6.675799 2.861314 21 H 6.280269 5.382032 5.705751 6.308103 3.092167 22 O 5.399512 3.945743 4.010485 4.898459 1.392364 23 O 4.895806 4.367260 4.608278 5.405565 2.261290 16 17 18 19 20 16 C 0.000000 17 C 2.245273 0.000000 18 H 2.211393 3.160970 0.000000 19 H 1.080921 3.163736 2.687019 0.000000 20 H 2.864053 1.104763 3.558145 3.566023 0.000000 21 H 3.091180 1.093769 4.048531 4.049239 1.806487 22 O 2.258758 1.420744 2.111396 3.256749 2.075455 23 O 1.393982 1.420846 3.257193 2.112481 2.075661 21 22 23 21 H 0.000000 22 O 2.063258 0.000000 23 O 2.063718 2.287926 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 -0.805136 0.690082 1.472598 2 6 0 -1.090746 1.364317 0.299204 3 6 0 -1.112983 -1.367693 0.272194 4 6 0 -0.822652 -0.720389 1.459719 5 1 0 -0.355153 1.216801 2.309369 6 1 0 -0.942247 2.441592 0.259766 7 1 0 -0.984752 -2.446933 0.215570 8 1 0 -0.390137 -1.272847 2.289055 9 6 0 -2.087797 0.793585 -0.687785 10 1 0 -1.915879 1.212013 -1.687478 11 1 0 -3.087575 1.139974 -0.394854 12 6 0 -2.077550 -0.762743 -0.726057 13 1 0 -1.854560 -1.129924 -1.736204 14 1 0 -3.084556 -1.135983 -0.498553 15 6 0 0.755868 -0.695779 -0.886232 16 6 0 0.753318 0.688354 -0.890428 17 6 0 2.589129 0.002638 0.205402 18 1 0 0.452713 -1.351180 -1.690550 19 1 0 0.442515 1.335808 -1.698261 20 1 0 3.494013 -0.002935 -0.428360 21 1 0 2.863026 0.008904 1.264304 22 8 0 1.795524 -1.142032 -0.074658 23 8 0 1.798713 1.145842 -0.089779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552758 0.9992956 0.9275141 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2654099767 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001757 -0.000488 0.001860 Ang= 0.30 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=329173426. 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) = -500.508369473 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037382 0.000044924 -0.000039460 2 6 -0.000052410 -0.000181415 -0.000082953 3 6 0.000092386 0.000016220 0.000197754 4 6 -0.000001866 -0.000047013 -0.000127891 5 1 -0.000024949 -0.000015437 0.000019528 6 1 -0.000018768 0.000003796 0.000003980 7 1 0.000016692 -0.000003480 0.000005139 8 1 -0.000024902 -0.000025102 0.000000014 9 6 0.000021781 0.000139924 0.000045288 10 1 0.000060914 -0.000001899 0.000010998 11 1 0.000000330 0.000066987 -0.000081588 12 6 0.000000855 -0.000004643 -0.000037609 13 1 -0.000063049 -0.000053437 0.000007477 14 1 0.000034520 -0.000010240 0.000048540 15 6 0.000119904 0.000317687 -0.000038682 16 6 0.000097916 -0.000018413 0.000198295 17 6 0.000002809 0.000124949 -0.000001612 18 1 -0.000095879 0.000031533 0.000007947 19 1 0.000055117 0.000079697 0.000012944 20 1 0.000041057 0.000028531 0.000014598 21 1 -0.000009594 -0.000020035 0.000002653 22 8 0.000047316 -0.000195223 0.000070596 23 8 -0.000337564 -0.000277910 -0.000235954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337564 RMS 0.000098033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406181 RMS 0.000050305 Search for a saddle point. Step number 54 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 14 15 21 35 36 37 39 41 42 43 44 45 46 48 49 50 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04116 0.00006 0.00201 0.00340 0.00443 Eigenvalues --- 0.01323 0.01478 0.01624 0.01790 0.02313 Eigenvalues --- 0.02325 0.02610 0.02909 0.03065 0.03283 Eigenvalues --- 0.03757 0.03946 0.04055 0.04187 0.04342 Eigenvalues --- 0.04472 0.05330 0.05582 0.05728 0.06487 Eigenvalues --- 0.06703 0.07187 0.07784 0.07876 0.08617 Eigenvalues --- 0.09728 0.09863 0.10347 0.10538 0.10714 Eigenvalues --- 0.11404 0.12052 0.14367 0.17466 0.18130 Eigenvalues --- 0.21525 0.23176 0.23669 0.24495 0.25277 Eigenvalues --- 0.29477 0.31043 0.31305 0.31415 0.31430 Eigenvalues --- 0.31618 0.31735 0.32074 0.32366 0.32551 Eigenvalues --- 0.33230 0.35370 0.36719 0.37365 0.37586 Eigenvalues --- 0.38713 0.39670 0.53318 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D67 1 0.60362 0.59910 0.15757 -0.13899 -0.12203 D31 D2 D13 D5 D32 1 0.11776 -0.11141 0.11119 -0.10832 0.10454 RFO step: Lambda0=1.153373688D-09 Lambda=-1.23365305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06763095 RMS(Int)= 0.00283282 Iteration 2 RMS(Cart)= 0.00356317 RMS(Int)= 0.00074004 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00074003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 0.00000 0.00000 0.00246 0.00243 2.61615 R2 2.66572 0.00001 0.00000 -0.00180 -0.00180 2.66392 R3 2.05286 0.00000 0.00000 0.00002 0.00002 2.05288 R4 2.05636 0.00000 0.00000 0.00074 0.00074 2.05710 R5 2.86217 -0.00012 0.00000 0.00038 0.00047 2.86263 R6 4.33927 -0.00009 0.00000 -0.01645 -0.01651 4.32276 R7 2.61405 -0.00017 0.00000 -0.00036 -0.00033 2.61372 R8 2.05660 0.00001 0.00000 -0.00047 -0.00047 2.05612 R9 2.86146 0.00004 0.00000 -0.00269 -0.00261 2.85885 R10 4.34474 0.00001 0.00000 -0.00827 -0.00834 4.33640 R11 2.05284 0.00000 0.00000 0.00020 0.00020 2.05303 R12 2.07356 -0.00001 0.00000 0.00190 0.00190 2.07546 R13 2.07470 -0.00001 0.00000 -0.00061 -0.00061 2.07409 R14 2.94199 0.00008 0.00000 0.00146 0.00168 2.94366 R15 2.07435 0.00000 0.00000 -0.00151 -0.00151 2.07284 R16 2.07451 -0.00001 0.00000 0.00059 0.00059 2.07509 R17 2.61565 -0.00014 0.00000 -0.00109 -0.00186 2.61379 R18 2.04264 0.00001 0.00000 -0.00025 -0.00025 2.04238 R19 2.63119 0.00012 0.00000 0.00562 0.00540 2.63659 R20 2.04264 0.00002 0.00000 0.00025 0.00025 2.04290 R21 2.63424 -0.00041 0.00000 -0.01602 -0.01615 2.61809 R22 2.08770 0.00002 0.00000 -0.00033 -0.00033 2.08737 R23 2.06692 0.00000 0.00000 0.00064 0.00064 2.06756 R24 2.68482 0.00003 0.00000 0.00007 0.00047 2.68529 R25 2.68501 -0.00006 0.00000 -0.00021 0.00026 2.68527 A1 2.06816 0.00000 0.00000 0.00204 0.00111 2.06926 A2 2.09746 0.00002 0.00000 -0.00425 -0.00381 2.09365 A3 2.09091 -0.00002 0.00000 0.00087 0.00135 2.09226 A4 2.07734 -0.00001 0.00000 -0.00302 -0.00300 2.07433 A5 2.10028 0.00005 0.00000 0.01823 0.01703 2.11731 A6 1.70135 -0.00001 0.00000 -0.00208 -0.00146 1.69989 A7 2.02558 -0.00004 0.00000 -0.00781 -0.00674 2.01883 A8 1.73459 -0.00001 0.00000 0.01084 0.01109 1.74568 A9 1.65101 0.00001 0.00000 -0.02599 -0.02687 1.62414 A10 2.07600 0.00000 0.00000 0.00063 0.00061 2.07661 A11 2.10912 0.00001 0.00000 -0.01484 -0.01608 2.09304 A12 1.69631 0.00001 0.00000 0.00825 0.00881 1.70513 A13 2.02299 -0.00001 0.00000 0.00487 0.00588 2.02887 A14 1.73942 0.00002 0.00000 -0.00533 -0.00506 1.73436 A15 1.63972 -0.00003 0.00000 0.01940 0.01856 1.65828 A16 2.06955 -0.00001 0.00000 -0.00225 -0.00318 2.06637 A17 2.09046 0.00003 0.00000 0.00115 0.00155 2.09201 A18 2.09553 -0.00002 0.00000 0.00511 0.00550 2.10103 A19 1.92502 0.00000 0.00000 -0.01027 -0.00902 1.91600 A20 1.88253 0.00001 0.00000 0.01266 0.01393 1.89646 A21 1.96968 -0.00006 0.00000 -0.00066 -0.00479 1.96489 A22 1.83947 -0.00002 0.00000 -0.00517 -0.00575 1.83371 A23 1.93669 0.00004 0.00000 -0.00134 -0.00029 1.93639 A24 1.90494 0.00004 0.00000 0.00515 0.00645 1.91138 A25 1.96857 0.00001 0.00000 0.00324 -0.00097 1.96760 A26 1.92157 -0.00002 0.00000 0.00606 0.00750 1.92907 A27 1.88796 -0.00002 0.00000 -0.01022 -0.00905 1.87891 A28 1.93730 0.00001 0.00000 -0.00270 -0.00151 1.93579 A29 1.90578 0.00002 0.00000 0.00028 0.00158 1.90736 A30 1.83727 -0.00001 0.00000 0.00302 0.00239 1.83965 A31 1.86740 0.00000 0.00000 0.00477 0.00344 1.87084 A32 1.54054 0.00001 0.00000 0.01468 0.01524 1.55578 A33 1.79219 -0.00006 0.00000 -0.02178 -0.02094 1.77126 A34 2.21876 -0.00003 0.00000 -0.00272 -0.00315 2.21561 A35 1.90037 0.00006 0.00000 0.00481 0.00504 1.90541 A36 2.03622 -0.00001 0.00000 -0.00275 -0.00254 2.03369 A37 1.86950 0.00002 0.00000 -0.00196 -0.00348 1.86602 A38 1.55074 -0.00003 0.00000 -0.02805 -0.02745 1.52329 A39 1.78041 -0.00001 0.00000 0.02846 0.02932 1.80973 A40 2.21652 0.00005 0.00000 0.00374 0.00322 2.21974 A41 1.90187 -0.00002 0.00000 -0.00203 -0.00183 1.90005 A42 2.03567 -0.00003 0.00000 0.00158 0.00192 2.03758 A43 1.92868 -0.00001 0.00000 -0.00157 -0.00157 1.92711 A44 1.91811 0.00007 0.00000 0.00257 0.00261 1.92072 A45 1.91828 -0.00001 0.00000 -0.00145 -0.00131 1.91696 A46 1.91275 -0.00002 0.00000 -0.00110 -0.00113 1.91162 A47 1.91328 0.00004 0.00000 0.00024 0.00011 1.91338 A48 1.87188 -0.00007 0.00000 0.00141 0.00139 1.87327 A49 1.84810 -0.00014 0.00000 -0.00105 -0.00194 1.84616 A50 1.84674 0.00016 0.00000 0.00978 0.00916 1.85590 D1 -2.99072 0.00002 0.00000 0.00697 0.00679 -2.98392 D2 0.58618 0.00002 0.00000 -0.01012 -0.01083 0.57534 D3 -1.15594 0.00000 0.00000 0.01762 0.01810 -1.13783 D4 -0.09553 0.00002 0.00000 0.00102 0.00092 -0.09461 D5 -2.80183 0.00002 0.00000 -0.01607 -0.01671 -2.81853 D6 1.73925 0.00000 0.00000 0.01167 0.01223 1.75148 D7 0.00975 0.00000 0.00000 -0.04299 -0.04300 -0.03325 D8 2.90115 0.00000 0.00000 -0.02447 -0.02444 2.87670 D9 -2.88638 -0.00001 0.00000 -0.03632 -0.03639 -2.92277 D10 0.00501 0.00000 0.00000 -0.01780 -0.01782 -0.01281 D11 -2.75999 0.00002 0.00000 0.13250 0.13300 -2.62699 D12 1.52278 0.00004 0.00000 0.13700 0.13692 1.65971 D13 -0.58289 0.00002 0.00000 0.12234 0.12229 -0.46060 D14 0.80455 0.00001 0.00000 0.11499 0.11524 0.91979 D15 -1.19586 0.00004 0.00000 0.11949 0.11917 -1.07669 D16 2.98165 0.00002 0.00000 0.10484 0.10453 3.08618 D17 -0.98950 0.00002 0.00000 0.11777 0.11772 -0.87177 D18 -2.98991 0.00004 0.00000 0.12227 0.12165 -2.86826 D19 1.18760 0.00003 0.00000 0.10761 0.10701 1.29461 D20 0.97884 -0.00001 0.00000 0.06331 0.06348 1.04233 D21 -3.06019 0.00005 0.00000 0.05628 0.05623 -3.00396 D22 -1.01796 0.00001 0.00000 0.05393 0.05394 -0.96403 D23 3.09375 -0.00002 0.00000 0.06234 0.06277 -3.12666 D24 -0.94528 0.00003 0.00000 0.05531 0.05552 -0.88976 D25 1.09695 0.00000 0.00000 0.05296 0.05322 1.15017 D26 -1.14070 -0.00006 0.00000 0.05030 0.05157 -1.08914 D27 1.10345 0.00000 0.00000 0.04327 0.04432 1.14776 D28 -3.13751 -0.00004 0.00000 0.04092 0.04202 -3.09549 D29 2.98490 0.00001 0.00000 0.01157 0.01172 2.99662 D30 0.09425 0.00000 0.00000 -0.00642 -0.00635 0.08790 D31 -0.57975 0.00002 0.00000 -0.01222 -0.01152 -0.59127 D32 2.81278 0.00000 0.00000 -0.03020 -0.02959 2.78320 D33 1.14788 -0.00002 0.00000 0.01264 0.01213 1.16002 D34 -1.74277 -0.00003 0.00000 -0.00534 -0.00594 -1.74870 D35 0.52201 0.00002 0.00000 0.12363 0.12358 0.64559 D36 2.69646 0.00003 0.00000 0.12710 0.12662 2.82307 D37 -1.58774 0.00000 0.00000 0.12824 0.12837 -1.45937 D38 -3.03045 0.00002 0.00000 0.09974 0.09992 -2.93053 D39 -0.85601 0.00003 0.00000 0.10320 0.10296 -0.75305 D40 1.14299 0.00000 0.00000 0.10434 0.10471 1.24770 D41 -1.23728 0.00002 0.00000 0.10459 0.10500 -1.13228 D42 0.93717 0.00004 0.00000 0.10805 0.10804 1.04520 D43 2.93616 0.00001 0.00000 0.10919 0.10979 3.04595 D44 -1.01385 0.00000 0.00000 0.06572 0.06545 -0.94840 D45 3.02704 0.00003 0.00000 0.06227 0.06236 3.08940 D46 0.98563 0.00004 0.00000 0.06337 0.06322 1.04886 D47 -3.12719 -0.00001 0.00000 0.06412 0.06367 -3.06352 D48 0.91370 0.00002 0.00000 0.06067 0.06058 0.97428 D49 -1.12771 0.00003 0.00000 0.06177 0.06144 -1.06626 D50 1.11167 0.00000 0.00000 0.05560 0.05425 1.16592 D51 -1.13063 0.00003 0.00000 0.05215 0.05115 -1.07947 D52 3.11115 0.00004 0.00000 0.05325 0.05202 -3.12002 D53 0.04072 -0.00002 0.00000 -0.16514 -0.16494 -0.12422 D54 -2.12510 -0.00002 0.00000 -0.17347 -0.17293 -2.29803 D55 2.14027 -0.00003 0.00000 -0.17576 -0.17590 1.96437 D56 2.21144 -0.00003 0.00000 -0.18024 -0.18058 2.03086 D57 0.04562 -0.00003 0.00000 -0.18857 -0.18857 -0.14295 D58 -1.97219 -0.00004 0.00000 -0.19086 -0.19154 -2.16373 D59 -2.05211 -0.00002 0.00000 -0.18422 -0.18391 -2.23602 D60 2.06526 -0.00002 0.00000 -0.19255 -0.19190 1.87335 D61 0.04744 -0.00003 0.00000 -0.19484 -0.19487 -0.14743 D62 0.02021 -0.00002 0.00000 -0.07465 -0.07468 -0.05447 D63 -1.75780 -0.00003 0.00000 -0.03723 -0.03665 -1.79445 D64 1.93375 -0.00003 0.00000 -0.04379 -0.04344 1.89031 D65 1.78388 -0.00003 0.00000 -0.05233 -0.05291 1.73097 D66 0.00586 -0.00004 0.00000 -0.01491 -0.01488 -0.00901 D67 -2.58577 -0.00004 0.00000 -0.02147 -0.02167 -2.60744 D68 -1.90518 0.00002 0.00000 -0.05407 -0.05452 -1.95970 D69 2.59998 0.00001 0.00000 -0.01665 -0.01648 2.58350 D70 0.00835 0.00001 0.00000 -0.02321 -0.02328 -0.01493 D71 -2.17112 0.00000 0.00000 0.04270 0.04367 -2.12745 D72 -0.19576 0.00000 0.00000 0.03976 0.03969 -0.15607 D73 2.46284 0.00003 0.00000 0.03791 0.03772 2.50057 D74 2.15529 0.00002 0.00000 0.00776 0.00679 2.16209 D75 0.18248 0.00001 0.00000 -0.00248 -0.00238 0.18011 D76 -2.47324 -0.00002 0.00000 -0.00920 -0.00899 -2.48223 D77 -1.77755 -0.00002 0.00000 -0.04318 -0.04305 -1.82060 D78 2.38297 -0.00003 0.00000 -0.04216 -0.04204 2.34093 D79 0.30720 -0.00003 0.00000 -0.04265 -0.04234 0.26486 D80 1.78277 0.00002 0.00000 0.02950 0.02952 1.81229 D81 -2.37731 0.00002 0.00000 0.02677 0.02680 -2.35051 D82 -0.30188 -0.00002 0.00000 0.02639 0.02630 -0.27557 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.325808 0.001800 NO RMS Displacement 0.067664 0.001200 NO Predicted change in Energy=-1.005739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211399 0.859386 -0.113530 2 6 0 -1.597293 1.517005 -1.269040 3 6 0 -1.562101 -1.212332 -1.270941 4 6 0 -1.173299 -0.549768 -0.120780 5 1 0 -0.726125 1.409750 0.687555 6 1 0 -1.487186 2.598817 -1.319450 7 1 0 -1.408698 -2.287464 -1.337415 8 1 0 -0.648483 -1.080805 0.668441 9 6 0 -2.618978 0.916695 -2.212718 10 1 0 -2.420930 1.254714 -3.238755 11 1 0 -3.607815 1.323093 -1.964361 12 6 0 -2.661674 -0.638608 -2.137234 13 1 0 -2.630685 -1.080300 -3.140799 14 1 0 -3.622152 -0.954657 -1.708980 15 6 0 0.149839 -0.506128 -2.626037 16 6 0 0.167299 0.876012 -2.575953 17 6 0 2.077097 0.125926 -1.661576 18 1 0 -0.246550 -1.122413 -3.420493 19 1 0 -0.204581 1.561641 -3.324482 20 1 0 2.943535 0.152245 -2.346200 21 1 0 2.413723 0.079360 -0.621584 22 8 0 1.263601 -1.003280 -1.948525 23 8 0 1.276257 1.284082 -1.852684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384406 0.000000 3 C 2.398876 2.729564 0.000000 4 C 1.409687 2.402045 1.383122 0.000000 5 H 1.086337 2.144458 3.377850 2.166352 0.000000 6 H 2.134460 1.088569 3.812193 3.383625 2.453805 7 H 3.382231 3.809754 1.088054 2.134292 4.270340 8 H 2.166262 3.376787 2.147836 1.086417 2.491838 9 C 2.528073 1.514840 2.556695 2.935423 3.498225 10 H 3.374356 2.151035 3.270504 3.812414 4.279288 11 H 3.063235 2.136181 3.330789 3.582355 3.917180 12 C 2.905626 2.556039 1.512840 2.507836 3.990183 13 H 3.865373 3.364131 2.157701 3.394989 4.948130 14 H 3.412908 3.225324 2.121812 2.946726 4.440808 15 C 3.167063 2.997829 2.294722 2.833533 3.926550 16 C 2.822165 2.287505 3.009163 3.139733 3.425429 17 C 3.707913 3.948459 3.897088 3.660012 3.876167 18 H 3.974225 3.663303 2.521772 3.474894 4.849526 19 H 3.437595 2.483240 3.708748 3.957292 4.048644 20 H 4.769523 4.862301 4.828976 4.732192 4.924571 21 H 3.742736 4.309788 4.230521 3.676048 3.652728 22 O 3.600328 3.872758 2.913317 3.079741 4.090311 23 O 3.064875 2.941459 3.824498 3.516080 3.236995 6 7 8 9 10 6 H 0.000000 7 H 4.886944 0.000000 8 H 4.265530 2.461181 0.000000 9 C 2.215494 3.535190 4.021683 0.000000 10 H 2.522344 4.145689 4.884915 1.098285 0.000000 11 H 2.557430 4.273792 4.633359 1.097560 1.742828 12 C 3.539649 2.219997 3.481421 1.557719 2.203628 13 H 4.261549 2.490520 4.294116 2.202149 2.346462 14 H 4.163771 2.610329 3.809298 2.182216 2.943547 15 C 3.745358 2.694947 3.438191 3.140320 3.175664 16 C 2.698921 3.745040 3.875658 2.810149 2.698453 17 C 4.351591 4.252093 3.783380 4.793975 4.898357 18 H 4.449844 2.654646 4.108852 3.353372 3.226716 19 H 2.596336 4.495992 4.808638 2.735194 2.239142 20 H 5.164419 5.090359 4.848822 5.616383 5.548836 21 H 4.695931 4.552490 3.519553 5.344242 5.621825 22 O 4.575769 3.027171 3.242004 4.339416 4.509878 23 O 3.106361 4.497825 3.956436 3.929053 3.948575 11 12 13 14 15 11 H 0.000000 12 C 2.184797 0.000000 13 H 2.848700 1.096902 0.000000 14 H 2.292067 1.098093 1.746110 0.000000 15 C 4.231291 2.856761 2.885475 3.907696 0.000000 16 C 3.850378 3.238771 3.460480 4.296852 1.383158 17 C 5.817483 4.823558 5.079989 5.800978 2.245885 18 H 4.404421 2.777345 2.400854 3.788418 1.080783 19 H 3.672714 3.505418 3.591597 4.541078 2.211133 20 H 6.666099 5.664582 5.763895 6.688762 2.883835 21 H 6.293555 5.345309 5.756501 6.219599 3.079902 22 O 5.398422 3.946693 4.073439 4.891864 1.395223 23 O 4.885504 4.391470 4.744864 5.387673 2.252054 16 17 18 19 20 16 C 0.000000 17 C 2.246340 0.000000 18 H 2.208670 3.170406 0.000000 19 H 1.081053 3.167426 2.686099 0.000000 20 H 2.878214 1.104590 3.599375 3.585257 0.000000 21 H 3.082310 1.094107 4.044157 4.044544 1.805635 22 O 2.264351 1.420993 2.112212 3.260006 2.077393 23 O 1.385434 1.420983 3.250875 2.106208 2.074713 21 22 23 21 H 0.000000 22 O 2.062926 0.000000 23 O 2.064169 2.289405 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 -0.834095 0.727973 1.459573 2 6 0 -1.119025 1.366725 0.264839 3 6 0 -1.076730 -1.362176 0.307615 4 6 0 -0.791855 -0.680971 1.477159 5 1 0 -0.422260 1.292150 2.291574 6 1 0 -1.007730 2.448085 0.207779 7 1 0 -0.915310 -2.437574 0.271212 8 1 0 -0.336790 -1.198089 2.317283 9 6 0 -2.052592 0.748376 -0.755376 10 1 0 -1.766335 1.071788 -1.765174 11 1 0 -3.060427 1.154568 -0.600734 12 6 0 -2.097704 -0.805780 -0.660228 13 1 0 -1.977810 -1.262304 -1.650382 14 1 0 -3.091171 -1.119148 -0.312909 15 6 0 0.745459 -0.669617 -0.903060 16 6 0 0.754885 0.713176 -0.872708 17 6 0 2.579215 -0.015672 0.216624 18 1 0 0.421759 -1.299260 -1.719676 19 1 0 0.448204 1.386073 -1.661271 20 1 0 3.502205 0.003799 -0.389866 21 1 0 2.823599 -0.045364 1.282675 22 8 0 1.796900 -1.152219 -0.123178 23 8 0 1.795188 1.136353 -0.061464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530326 1.0028795 0.9315988 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8655599636 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008767 0.000351 -0.001923 Ang= 1.03 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=329173426. 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) = -500.508180786 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 -0.000223834 0.000295658 -0.000294169 2 6 -0.000247341 0.000217086 0.000190082 3 6 0.000853438 -0.000438955 -0.000062153 4 6 -0.000237636 0.000098640 0.000631349 5 1 0.000052254 -0.000006517 -0.000023131 6 1 0.000184125 -0.000047379 0.000032443 7 1 -0.000052075 -0.000051634 -0.000080220 8 1 0.000132844 0.000004533 -0.000159517 9 6 0.000011511 -0.000698399 -0.000158493 10 1 -0.000442286 0.000015634 -0.000075437 11 1 -0.000079286 -0.000469502 0.000529842 12 6 -0.000715338 0.000979072 -0.000526489 13 1 0.000196067 0.000154346 -0.000073249 14 1 -0.000141422 0.000291542 -0.000005792 15 6 -0.000999189 -0.002779887 0.000211890 16 6 -0.001754581 -0.000238890 -0.001249146 17 6 0.000535855 -0.000646269 0.000324120 18 1 0.000366987 -0.000122478 -0.000090009 19 1 0.000475531 -0.000329780 -0.000260716 20 1 -0.000081122 -0.000166808 -0.000055369 21 1 0.000107853 0.000304795 -0.000031867 22 8 -0.000768969 0.001602347 -0.001050837 23 8 0.002826615 0.002032845 0.002276868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826615 RMS 0.000775959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688902 RMS 0.000409317 Search for a saddle point. Step number 55 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 12 34 35 39 42 43 44 47 48 51 52 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04005 0.00065 0.00199 0.00330 0.00490 Eigenvalues --- 0.01348 0.01485 0.01662 0.01786 0.02307 Eigenvalues --- 0.02330 0.02623 0.02970 0.03068 0.03198 Eigenvalues --- 0.03750 0.03938 0.04062 0.04197 0.04338 Eigenvalues --- 0.04467 0.05320 0.05557 0.05773 0.06488 Eigenvalues --- 0.06703 0.07191 0.07784 0.07870 0.08640 Eigenvalues --- 0.09741 0.09879 0.10335 0.10545 0.10747 Eigenvalues --- 0.11414 0.12080 0.14361 0.17452 0.18147 Eigenvalues --- 0.21478 0.23310 0.23682 0.24603 0.25296 Eigenvalues --- 0.29829 0.31043 0.31306 0.31414 0.31430 Eigenvalues --- 0.31633 0.31766 0.32073 0.32366 0.32558 Eigenvalues --- 0.33236 0.35463 0.36886 0.37441 0.37588 Eigenvalues --- 0.38768 0.39694 0.53308 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D67 1 0.61196 0.58748 0.15602 -0.13505 -0.12775 D31 D2 D13 D35 D5 1 0.11989 -0.11098 0.10920 -0.10871 -0.10738 RFO step: Lambda0=1.991472210D-06 Lambda=-3.52277542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03510673 RMS(Int)= 0.00078060 Iteration 2 RMS(Cart)= 0.00097650 RMS(Int)= 0.00019680 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00019680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61615 -0.00033 0.00000 -0.00244 -0.00247 2.61368 R2 2.66392 0.00002 0.00000 0.00164 0.00159 2.66551 R3 2.05288 0.00000 0.00000 0.00001 0.00001 2.05289 R4 2.05710 -0.00003 0.00000 -0.00052 -0.00052 2.05658 R5 2.86263 0.00044 0.00000 -0.00089 -0.00085 2.86178 R6 4.32276 0.00065 0.00000 0.02919 0.02916 4.35191 R7 2.61372 0.00031 0.00000 0.00056 0.00053 2.61426 R8 2.05612 0.00005 0.00000 0.00030 0.00030 2.05643 R9 2.85885 0.00093 0.00000 0.00348 0.00354 2.86239 R10 4.33640 -0.00020 0.00000 -0.00545 -0.00546 4.33093 R11 2.05303 -0.00005 0.00000 -0.00022 -0.00022 2.05281 R12 2.07546 0.00000 0.00000 -0.00111 -0.00111 2.07435 R13 2.07409 0.00002 0.00000 0.00043 0.00043 2.07452 R14 2.94366 -0.00082 0.00000 -0.00244 -0.00232 2.94135 R15 2.07284 0.00001 0.00000 0.00072 0.00072 2.07357 R16 2.07509 0.00004 0.00000 -0.00042 -0.00042 2.07467 R17 2.61379 0.00101 0.00000 0.00208 0.00187 2.61566 R18 2.04238 0.00000 0.00000 0.00044 0.00044 2.04282 R19 2.63659 -0.00098 0.00000 -0.00380 -0.00384 2.63275 R20 2.04290 -0.00019 0.00000 -0.00044 -0.00044 2.04246 R21 2.61809 0.00369 0.00000 0.01341 0.01337 2.63146 R22 2.08737 -0.00003 0.00000 0.00022 0.00022 2.08759 R23 2.06756 -0.00001 0.00000 -0.00043 -0.00043 2.06713 R24 2.68529 0.00049 0.00000 -0.00052 -0.00041 2.68488 R25 2.68527 0.00043 0.00000 0.00009 0.00021 2.68547 A1 2.06926 0.00016 0.00000 0.00080 0.00056 2.06983 A2 2.09365 -0.00008 0.00000 0.00160 0.00170 2.09535 A3 2.09226 -0.00007 0.00000 -0.00172 -0.00160 2.09066 A4 2.07433 -0.00005 0.00000 0.00211 0.00207 2.07640 A5 2.11731 -0.00016 0.00000 -0.00798 -0.00824 2.10907 A6 1.69989 -0.00022 0.00000 -0.00505 -0.00486 1.69503 A7 2.01883 0.00016 0.00000 0.00386 0.00417 2.02301 A8 1.74568 -0.00004 0.00000 -0.00508 -0.00502 1.74065 A9 1.62414 0.00041 0.00000 0.01505 0.01475 1.63889 A10 2.07661 0.00007 0.00000 0.00037 0.00036 2.07697 A11 2.09304 -0.00029 0.00000 0.00726 0.00693 2.09997 A12 1.70513 -0.00010 0.00000 -0.00281 -0.00265 1.70248 A13 2.02887 0.00018 0.00000 -0.00383 -0.00354 2.02533 A14 1.73436 -0.00012 0.00000 -0.00065 -0.00060 1.73376 A15 1.65828 0.00032 0.00000 -0.00519 -0.00541 1.65287 A16 2.06637 -0.00003 0.00000 0.00166 0.00140 2.06777 A17 2.09201 0.00008 0.00000 -0.00098 -0.00089 2.09112 A18 2.10103 -0.00006 0.00000 -0.00352 -0.00344 2.09759 A19 1.91600 0.00012 0.00000 0.00525 0.00556 1.92156 A20 1.89646 -0.00003 0.00000 -0.00892 -0.00857 1.88789 A21 1.96489 0.00023 0.00000 0.00506 0.00397 1.96886 A22 1.83371 0.00011 0.00000 0.00377 0.00363 1.83734 A23 1.93639 -0.00019 0.00000 0.00049 0.00077 1.93716 A24 1.91138 -0.00025 0.00000 -0.00609 -0.00576 1.90562 A25 1.96760 0.00000 0.00000 0.00286 0.00179 1.96939 A26 1.92907 0.00010 0.00000 -0.00417 -0.00379 1.92528 A27 1.87891 0.00008 0.00000 0.00308 0.00337 1.88228 A28 1.93579 -0.00008 0.00000 0.00083 0.00113 1.93692 A29 1.90736 -0.00019 0.00000 -0.00292 -0.00259 1.90477 A30 1.83965 0.00010 0.00000 0.00021 0.00004 1.83970 A31 1.87084 0.00008 0.00000 0.00065 0.00035 1.87118 A32 1.55578 0.00006 0.00000 -0.00383 -0.00370 1.55207 A33 1.77126 0.00037 0.00000 0.01039 0.01061 1.78186 A34 2.21561 0.00018 0.00000 0.00025 0.00012 2.21573 A35 1.90541 -0.00062 0.00000 -0.00401 -0.00394 1.90146 A36 2.03369 0.00022 0.00000 0.00070 0.00074 2.03443 A37 1.86602 -0.00029 0.00000 0.00008 -0.00030 1.86572 A38 1.52329 0.00028 0.00000 0.01665 0.01679 1.54008 A39 1.80973 0.00015 0.00000 -0.01786 -0.01766 1.79207 A40 2.21974 -0.00027 0.00000 -0.00010 -0.00028 2.21945 A41 1.90005 0.00021 0.00000 0.00117 0.00123 1.90128 A42 2.03758 -0.00003 0.00000 -0.00189 -0.00176 2.03582 A43 1.92711 -0.00001 0.00000 0.00096 0.00096 1.92807 A44 1.92072 -0.00030 0.00000 -0.00243 -0.00244 1.91829 A45 1.91696 0.00014 0.00000 0.00135 0.00141 1.91837 A46 1.91162 0.00038 0.00000 0.00207 0.00209 1.91371 A47 1.91338 -0.00028 0.00000 -0.00092 -0.00096 1.91242 A48 1.87327 0.00007 0.00000 -0.00108 -0.00111 1.87216 A49 1.84616 0.00143 0.00000 0.00344 0.00318 1.84934 A50 1.85590 -0.00107 0.00000 -0.00687 -0.00707 1.84884 D1 -2.98392 -0.00003 0.00000 -0.00108 -0.00112 -2.98505 D2 0.57534 0.00008 0.00000 0.00346 0.00326 0.57860 D3 -1.13783 -0.00023 0.00000 -0.00953 -0.00940 -1.14724 D4 -0.09461 0.00001 0.00000 0.00162 0.00160 -0.09301 D5 -2.81853 0.00011 0.00000 0.00616 0.00598 -2.81255 D6 1.75148 -0.00020 0.00000 -0.00682 -0.00668 1.74479 D7 -0.03325 0.00009 0.00000 0.02533 0.02531 -0.00794 D8 2.87670 -0.00001 0.00000 0.01123 0.01123 2.88794 D9 -2.92277 0.00005 0.00000 0.02214 0.02211 -2.90066 D10 -0.01281 -0.00004 0.00000 0.00804 0.00803 -0.00478 D11 -2.62699 -0.00016 0.00000 -0.06918 -0.06905 -2.69604 D12 1.65971 -0.00034 0.00000 -0.07158 -0.07160 1.58811 D13 -0.46060 -0.00015 0.00000 -0.06099 -0.06097 -0.52157 D14 0.91979 -0.00002 0.00000 -0.06449 -0.06444 0.85536 D15 -1.07669 -0.00020 0.00000 -0.06690 -0.06698 -1.14368 D16 3.08618 0.00000 0.00000 -0.05631 -0.05636 3.02983 D17 -0.87177 -0.00020 0.00000 -0.06702 -0.06701 -0.93879 D18 -2.86826 -0.00038 0.00000 -0.06943 -0.06956 -2.93782 D19 1.29461 -0.00019 0.00000 -0.05884 -0.05893 1.23568 D20 1.04233 0.00022 0.00000 -0.02983 -0.02973 1.01260 D21 -3.00396 -0.00001 0.00000 -0.02411 -0.02410 -3.02806 D22 -0.96403 0.00004 0.00000 -0.02316 -0.02316 -0.98719 D23 -3.12666 0.00010 0.00000 -0.03037 -0.03020 3.12632 D24 -0.88976 -0.00014 0.00000 -0.02465 -0.02457 -0.91434 D25 1.15017 -0.00008 0.00000 -0.02371 -0.02364 1.12653 D26 -1.08914 0.00035 0.00000 -0.02378 -0.02337 -1.11251 D27 1.14776 0.00011 0.00000 -0.01806 -0.01774 1.13002 D28 -3.09549 0.00016 0.00000 -0.01712 -0.01680 -3.11229 D29 2.99662 -0.00002 0.00000 -0.00553 -0.00547 2.99115 D30 0.08790 0.00006 0.00000 0.00829 0.00831 0.09621 D31 -0.59127 -0.00008 0.00000 0.00292 0.00310 -0.58817 D32 2.78320 0.00000 0.00000 0.01674 0.01688 2.80007 D33 1.16002 0.00017 0.00000 -0.00315 -0.00325 1.15677 D34 -1.74870 0.00024 0.00000 0.01067 0.01053 -1.73817 D35 0.64559 -0.00001 0.00000 -0.06146 -0.06144 0.58415 D36 2.82307 -0.00004 0.00000 -0.06145 -0.06154 2.76153 D37 -1.45937 0.00018 0.00000 -0.06166 -0.06160 -1.52097 D38 -2.93053 -0.00009 0.00000 -0.05230 -0.05225 -2.98278 D39 -0.75305 -0.00012 0.00000 -0.05228 -0.05235 -0.80539 D40 1.24770 0.00010 0.00000 -0.05250 -0.05241 1.19529 D41 -1.13228 -0.00003 0.00000 -0.05655 -0.05646 -1.18875 D42 1.04520 -0.00005 0.00000 -0.05654 -0.05656 0.98864 D43 3.04595 0.00016 0.00000 -0.05675 -0.05662 2.98932 D44 -0.94840 0.00015 0.00000 -0.03176 -0.03188 -0.98027 D45 3.08940 -0.00007 0.00000 -0.03071 -0.03067 3.05873 D46 1.04886 -0.00034 0.00000 -0.03148 -0.03151 1.01734 D47 -3.06352 0.00014 0.00000 -0.03120 -0.03137 -3.09489 D48 0.97428 -0.00009 0.00000 -0.03015 -0.03016 0.94412 D49 -1.06626 -0.00036 0.00000 -0.03092 -0.03101 -1.09727 D50 1.16592 -0.00010 0.00000 -0.02593 -0.02637 1.13954 D51 -1.07947 -0.00032 0.00000 -0.02488 -0.02517 -1.10464 D52 -3.12002 -0.00059 0.00000 -0.02565 -0.02601 3.13716 D53 -0.12422 0.00007 0.00000 0.08296 0.08302 -0.04120 D54 -2.29803 -0.00001 0.00000 0.08567 0.08581 -2.21223 D55 1.96437 0.00003 0.00000 0.08668 0.08664 2.05101 D56 2.03086 0.00025 0.00000 0.09392 0.09384 2.12471 D57 -0.14295 0.00018 0.00000 0.09663 0.09663 -0.04632 D58 -2.16373 0.00022 0.00000 0.09764 0.09747 -2.06626 D59 -2.23602 0.00014 0.00000 0.09518 0.09528 -2.14074 D60 1.87335 0.00006 0.00000 0.09789 0.09807 1.97142 D61 -0.14743 0.00010 0.00000 0.09890 0.09890 -0.04853 D62 -0.05447 -0.00014 0.00000 0.03563 0.03562 -0.01885 D63 -1.79445 -0.00016 0.00000 0.01347 0.01362 -1.78083 D64 1.89031 -0.00001 0.00000 0.01562 0.01571 1.90601 D65 1.73097 0.00008 0.00000 0.03116 0.03101 1.76198 D66 -0.00901 0.00006 0.00000 0.00900 0.00901 0.00000 D67 -2.60744 0.00021 0.00000 0.01115 0.01110 -2.59634 D68 -1.95970 -0.00033 0.00000 0.02517 0.02503 -1.93467 D69 2.58350 -0.00035 0.00000 0.00301 0.00304 2.58654 D70 -0.01493 -0.00020 0.00000 0.00516 0.00512 -0.00980 D71 -2.12745 0.00012 0.00000 -0.02242 -0.02219 -2.14964 D72 -0.15607 0.00015 0.00000 -0.01834 -0.01835 -0.17442 D73 2.50057 -0.00020 0.00000 -0.02359 -0.02364 2.47693 D74 2.16209 -0.00011 0.00000 0.00175 0.00152 2.16361 D75 0.18011 0.00006 0.00000 0.00972 0.00974 0.18984 D76 -2.48223 0.00029 0.00000 0.01112 0.01118 -2.47106 D77 -1.82060 0.00008 0.00000 0.02561 0.02566 -1.79494 D78 2.34093 0.00004 0.00000 0.02463 0.02469 2.36561 D79 0.26486 0.00012 0.00000 0.02522 0.02532 0.29018 D80 1.81229 -0.00004 0.00000 -0.02329 -0.02326 1.78903 D81 -2.35051 -0.00015 0.00000 -0.02182 -0.02178 -2.37229 D82 -0.27557 0.00020 0.00000 -0.02048 -0.02046 -0.29603 Item Value Threshold Converged? Maximum Force 0.003689 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.178003 0.001800 NO RMS Displacement 0.035042 0.001200 NO Predicted change in Energy=-2.053234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203049 0.861747 -0.118075 2 6 0 -1.592717 1.521809 -1.269352 3 6 0 -1.575922 -1.210158 -1.272295 4 6 0 -1.189386 -0.548713 -0.120389 5 1 0 -0.699552 1.405001 0.676601 6 1 0 -1.466325 2.601226 -1.326507 7 1 0 -1.435376 -2.287466 -1.334480 8 1 0 -0.671793 -1.085085 0.669834 9 6 0 -2.641271 0.928829 -2.187114 10 1 0 -2.504808 1.305796 -3.208982 11 1 0 -3.623935 1.301727 -1.870166 12 6 0 -2.652936 -0.627446 -2.163831 13 1 0 -2.569575 -1.036133 -3.178749 14 1 0 -3.624557 -0.974479 -1.788549 15 6 0 0.159759 -0.531136 -2.606023 16 6 0 0.169704 0.852906 -2.592207 17 6 0 2.083806 0.138873 -1.658798 18 1 0 -0.219825 -1.170473 -3.390726 19 1 0 -0.199400 1.516229 -3.361583 20 1 0 2.939084 0.145613 -2.357964 21 1 0 2.436245 0.123151 -0.623372 22 8 0 1.268124 -0.998484 -1.903106 23 8 0 1.277107 1.289637 -1.869708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383099 0.000000 3 C 2.400844 2.732020 0.000000 4 C 1.410528 2.402051 1.383405 0.000000 5 H 1.086344 2.144323 3.377170 2.166132 0.000000 6 H 2.134341 1.088294 3.813345 3.384307 2.455878 7 H 3.383956 3.813079 1.088215 2.134898 4.268512 8 H 2.166377 3.377046 2.145916 1.086301 2.490250 9 C 2.520696 1.514390 2.558736 2.926167 3.492546 10 H 3.383115 2.154237 3.308113 3.835225 4.285621 11 H 3.020612 2.129615 3.295660 3.523191 3.879266 12 C 2.916331 2.558018 1.514711 2.514723 4.001826 13 H 3.851892 3.338130 2.156896 3.390585 4.931516 14 H 3.467840 3.260275 2.125787 2.982297 4.504947 15 C 3.160262 3.012050 2.291831 2.828229 3.906746 16 C 2.829463 2.302934 3.007592 3.149849 3.427174 17 C 3.701323 3.947277 3.919551 3.681476 3.847629 18 H 3.975789 3.692349 2.515616 3.467239 4.838011 19 H 3.457746 2.513721 3.700422 3.968551 4.070559 20 H 4.763110 4.859651 4.837569 4.746904 4.902480 21 H 3.747708 4.313475 4.277417 3.721505 3.628539 22 O 3.571203 3.864962 2.920843 3.069158 4.037744 23 O 3.066347 2.941126 3.840007 3.538818 3.225551 6 7 8 9 10 6 H 0.000000 7 H 4.888797 0.000000 8 H 4.266796 2.458872 0.000000 9 C 2.217668 3.539170 4.012088 0.000000 10 H 2.510039 4.191536 4.911362 1.097698 0.000000 11 H 2.576731 4.237813 4.567671 1.097788 1.744962 12 C 3.540266 2.219446 3.487695 1.556493 2.202659 13 H 4.228279 2.500714 4.291336 2.202171 2.343020 14 H 4.202037 2.592803 3.843787 2.179057 2.910520 15 C 3.754066 2.691834 3.424847 3.186339 3.292082 16 C 2.708360 3.744342 3.886494 2.841029 2.781823 17 C 4.333247 4.286834 3.809714 4.819699 4.981983 18 H 4.476659 2.636928 4.086528 3.423325 3.374328 19 H 2.631321 4.483846 4.821028 2.772570 2.320016 20 H 5.147968 5.109138 4.870381 5.637639 5.630827 21 H 4.676036 4.615864 3.576607 5.373600 5.700705 22 O 4.557148 3.048561 3.223476 4.367902 4.609776 23 O 3.088973 4.521028 3.985823 3.947735 4.012082 11 12 13 14 15 11 H 0.000000 12 C 2.179631 0.000000 13 H 2.879176 1.097284 0.000000 14 H 2.277669 1.097869 1.746266 0.000000 15 C 4.268164 2.848871 2.834132 3.896905 0.000000 16 C 3.887735 3.215936 3.378779 4.287379 1.384147 17 C 5.828826 4.824834 5.034367 5.817370 2.246798 18 H 4.473460 2.778521 2.363114 3.767969 1.081016 19 H 3.741360 3.471281 3.487938 4.517717 2.211690 20 H 6.681898 5.648539 5.693465 6.682831 2.871266 21 H 6.298359 5.369932 5.738652 6.268633 3.088913 22 O 5.405950 3.947196 4.044331 4.894081 1.393190 23 O 4.901057 4.382574 4.681854 5.399918 2.259610 16 17 18 19 20 16 C 0.000000 17 C 2.246081 0.000000 18 H 2.209848 3.165545 0.000000 19 H 1.080822 3.163798 2.686938 0.000000 20 H 2.867856 1.104708 3.574547 3.568743 0.000000 21 H 3.089670 1.093877 4.048014 4.047851 1.806145 22 O 2.260317 1.420777 2.111062 3.256465 2.075563 23 O 1.392509 1.421092 3.256753 2.111187 2.075897 21 22 23 21 H 0.000000 22 O 2.064047 0.000000 23 O 2.063406 2.288382 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 -0.821403 0.722068 1.459060 2 6 0 -1.114833 1.368198 0.271889 3 6 0 -1.087385 -1.363540 0.299946 4 6 0 -0.802191 -0.688259 1.473176 5 1 0 -0.389002 1.275982 2.287524 6 1 0 -0.988196 2.447545 0.213942 7 1 0 -0.937959 -2.440762 0.261528 8 1 0 -0.351233 -1.213880 2.310080 9 6 0 -2.079734 0.760696 -0.724748 10 1 0 -1.858782 1.127594 -1.735444 11 1 0 -3.087104 1.132235 -0.496050 12 6 0 -2.087365 -0.795289 -0.685691 13 1 0 -1.916904 -1.214171 -1.685447 14 1 0 -3.085908 -1.142970 -0.390146 15 6 0 0.752261 -0.690302 -0.889567 16 6 0 0.755700 0.693841 -0.889942 17 6 0 2.586724 -0.001323 0.209595 18 1 0 0.442853 -1.339601 -1.696581 19 1 0 0.450449 1.347325 -1.694898 20 1 0 3.498036 0.002149 -0.414806 21 1 0 2.850389 -0.004545 1.271215 22 8 0 1.798989 -1.145021 -0.090462 23 8 0 1.796351 1.143341 -0.081192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9549907 0.9995476 0.9277938 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2855892669 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 -0.000560 -0.000203 Ang= -0.07 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=329173426. 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) = -500.508370551 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013421 0.000037027 0.000011433 2 6 0.000028608 -0.000062797 -0.000044583 3 6 0.000005622 0.000135257 -0.000056785 4 6 -0.000025258 -0.000063062 -0.000049424 5 1 -0.000017001 0.000005265 0.000008133 6 1 0.000042226 -0.000005851 0.000000650 7 1 -0.000035138 0.000005191 0.000013339 8 1 -0.000005219 0.000007866 0.000018568 9 6 0.000069469 0.000184123 -0.000059228 10 1 -0.000068904 0.000080446 0.000016852 11 1 0.000032621 0.000035702 0.000036493 12 6 0.000045828 -0.000235700 0.000152805 13 1 0.000080174 -0.000001369 0.000015265 14 1 0.000001516 -0.000095766 -0.000105647 15 6 -0.000019241 0.000238525 -0.000031596 16 6 0.000091200 -0.000015956 0.000125991 17 6 -0.000057603 0.000012744 -0.000087248 18 1 0.000012338 -0.000013311 0.000005364 19 1 -0.000070170 -0.000016751 -0.000005924 20 1 0.000011476 -0.000002491 -0.000001630 21 1 -0.000008042 -0.000019815 0.000000072 22 8 0.000061315 -0.000129217 0.000154134 23 8 -0.000189239 -0.000080062 -0.000117035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238525 RMS 0.000076769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231091 RMS 0.000041877 Search for a saddle point. Step number 56 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 12 14 15 21 34 35 37 39 42 43 44 45 46 47 48 50 51 52 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 0.00064 0.00220 0.00342 0.00453 Eigenvalues --- 0.01339 0.01484 0.01663 0.01779 0.02320 Eigenvalues --- 0.02332 0.02621 0.02965 0.03060 0.03204 Eigenvalues --- 0.03748 0.03934 0.04061 0.04195 0.04341 Eigenvalues --- 0.04493 0.05309 0.05497 0.05708 0.06492 Eigenvalues --- 0.06703 0.07193 0.07782 0.07870 0.08646 Eigenvalues --- 0.09740 0.09876 0.10318 0.10540 0.10730 Eigenvalues --- 0.11438 0.12065 0.14328 0.17490 0.18141 Eigenvalues --- 0.21535 0.23204 0.23722 0.24617 0.25295 Eigenvalues --- 0.29827 0.31043 0.31306 0.31415 0.31430 Eigenvalues --- 0.31635 0.31760 0.32074 0.32366 0.32559 Eigenvalues --- 0.33230 0.35482 0.36837 0.37443 0.37588 Eigenvalues --- 0.38798 0.39689 0.53333 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D67 1 0.61184 0.58659 0.15384 -0.13112 -0.13071 D31 D2 D13 D35 D5 1 0.12118 -0.11039 0.10957 -0.10870 -0.10636 RFO step: Lambda0=6.857717625D-08 Lambda=-2.85779542D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01667424 RMS(Int)= 0.00016973 Iteration 2 RMS(Cart)= 0.00021241 RMS(Int)= 0.00004339 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00000 0.00000 -0.00030 -0.00029 2.61339 R2 2.66551 0.00004 0.00000 0.00037 0.00039 2.66590 R3 2.05289 0.00000 0.00000 -0.00004 -0.00004 2.05285 R4 2.05658 0.00000 0.00000 -0.00008 -0.00008 2.05650 R5 2.86178 -0.00007 0.00000 -0.00030 -0.00030 2.86149 R6 4.35191 -0.00008 0.00000 -0.00960 -0.00960 4.34232 R7 2.61426 -0.00003 0.00000 -0.00089 -0.00088 2.61338 R8 2.05643 -0.00001 0.00000 0.00006 0.00006 2.05648 R9 2.86239 -0.00015 0.00000 -0.00111 -0.00112 2.86127 R10 4.33093 -0.00007 0.00000 0.00954 0.00953 4.34046 R11 2.05281 0.00001 0.00000 0.00006 0.00006 2.05287 R12 2.07435 0.00000 0.00000 -0.00037 -0.00037 2.07398 R13 2.07452 -0.00001 0.00000 0.00008 0.00008 2.07460 R14 2.94135 0.00022 0.00000 0.00182 0.00182 2.94316 R15 2.07357 -0.00001 0.00000 0.00040 0.00040 2.07397 R16 2.07467 -0.00001 0.00000 -0.00011 -0.00011 2.07456 R17 2.61566 -0.00009 0.00000 -0.00066 -0.00070 2.61496 R18 2.04282 0.00000 0.00000 -0.00019 -0.00019 2.04263 R19 2.63275 0.00009 0.00000 -0.00003 -0.00004 2.63270 R20 2.04246 0.00002 0.00000 0.00018 0.00018 2.04263 R21 2.63146 -0.00023 0.00000 -0.00019 -0.00020 2.63126 R22 2.08759 0.00001 0.00000 0.00018 0.00018 2.08777 R23 2.06713 0.00000 0.00000 -0.00015 -0.00015 2.06698 R24 2.68488 -0.00007 0.00000 -0.00036 -0.00034 2.68454 R25 2.68547 -0.00001 0.00000 -0.00017 -0.00014 2.68533 A1 2.06983 -0.00001 0.00000 -0.00092 -0.00098 2.06885 A2 2.09535 0.00001 0.00000 0.00121 0.00123 2.09659 A3 2.09066 0.00001 0.00000 0.00018 0.00021 2.09087 A4 2.07640 -0.00001 0.00000 0.00001 0.00003 2.07643 A5 2.10907 0.00003 0.00000 -0.00369 -0.00377 2.10530 A6 1.69503 0.00003 0.00000 0.00434 0.00437 1.69940 A7 2.02301 -0.00002 0.00000 0.00115 0.00120 2.02421 A8 1.74065 0.00001 0.00000 -0.00360 -0.00358 1.73707 A9 1.63889 -0.00005 0.00000 0.00521 0.00518 1.64406 A10 2.07697 0.00000 0.00000 -0.00064 -0.00064 2.07633 A11 2.09997 0.00004 0.00000 0.00533 0.00524 2.10522 A12 1.70248 0.00003 0.00000 -0.00246 -0.00242 1.70006 A13 2.02533 -0.00004 0.00000 -0.00131 -0.00126 2.02407 A14 1.73376 0.00001 0.00000 0.00333 0.00334 1.73710 A15 1.65287 -0.00004 0.00000 -0.00872 -0.00876 1.64411 A16 2.06777 0.00000 0.00000 0.00114 0.00109 2.06886 A17 2.09112 -0.00002 0.00000 -0.00047 -0.00044 2.09068 A18 2.09759 0.00002 0.00000 -0.00093 -0.00091 2.09668 A19 1.92156 -0.00001 0.00000 0.00135 0.00143 1.92299 A20 1.88789 -0.00001 0.00000 -0.00287 -0.00280 1.88509 A21 1.96886 -0.00004 0.00000 0.00047 0.00022 1.96908 A22 1.83734 -0.00003 0.00000 0.00049 0.00046 1.83780 A23 1.93716 0.00006 0.00000 0.00011 0.00018 1.93734 A24 1.90562 0.00004 0.00000 0.00035 0.00043 1.90605 A25 1.96939 -0.00001 0.00000 0.00001 -0.00025 1.96915 A26 1.92528 -0.00003 0.00000 -0.00260 -0.00252 1.92276 A27 1.88228 -0.00001 0.00000 0.00318 0.00326 1.88554 A28 1.93692 0.00002 0.00000 -0.00016 -0.00009 1.93682 A29 1.90477 0.00005 0.00000 0.00143 0.00151 1.90628 A30 1.83970 -0.00002 0.00000 -0.00182 -0.00185 1.83785 A31 1.87118 0.00000 0.00000 -0.00232 -0.00241 1.86878 A32 1.55207 -0.00001 0.00000 -0.00744 -0.00740 1.54468 A33 1.78186 -0.00004 0.00000 0.00426 0.00431 1.78617 A34 2.21573 0.00001 0.00000 0.00252 0.00249 2.21822 A35 1.90146 0.00005 0.00000 -0.00012 -0.00012 1.90135 A36 2.03443 -0.00004 0.00000 0.00110 0.00111 2.03554 A37 1.86572 0.00003 0.00000 0.00282 0.00274 1.86846 A38 1.54008 -0.00002 0.00000 0.00284 0.00287 1.54295 A39 1.79207 -0.00002 0.00000 -0.00544 -0.00539 1.78668 A40 2.21945 0.00001 0.00000 -0.00154 -0.00156 2.21789 A41 1.90128 -0.00001 0.00000 0.00026 0.00027 1.90155 A42 2.03582 0.00001 0.00000 0.00078 0.00079 2.03660 A43 1.92807 0.00000 0.00000 0.00028 0.00028 1.92835 A44 1.91829 0.00001 0.00000 0.00023 0.00023 1.91852 A45 1.91837 0.00001 0.00000 0.00013 0.00013 1.91850 A46 1.91371 -0.00004 0.00000 -0.00084 -0.00085 1.91286 A47 1.91242 0.00000 0.00000 0.00024 0.00023 1.91266 A48 1.87216 0.00002 0.00000 -0.00004 -0.00005 1.87211 A49 1.84934 -0.00012 0.00000 -0.00191 -0.00197 1.84737 A50 1.84884 0.00005 0.00000 -0.00114 -0.00118 1.84766 D1 -2.98505 0.00001 0.00000 -0.00252 -0.00253 -2.98757 D2 0.57860 0.00000 0.00000 0.00397 0.00393 0.58253 D3 -1.14724 0.00004 0.00000 -0.00411 -0.00408 -1.15132 D4 -0.09301 0.00001 0.00000 -0.00041 -0.00041 -0.09343 D5 -2.81255 0.00000 0.00000 0.00607 0.00604 -2.80651 D6 1.74479 0.00004 0.00000 -0.00200 -0.00197 1.74283 D7 -0.00794 0.00001 0.00000 0.00821 0.00821 0.00027 D8 2.88794 0.00000 0.00000 0.00691 0.00692 2.89486 D9 -2.90066 0.00001 0.00000 0.00596 0.00596 -2.89470 D10 -0.00478 0.00000 0.00000 0.00466 0.00467 -0.00012 D11 -2.69604 -0.00004 0.00000 -0.03194 -0.03191 -2.72795 D12 1.58811 0.00001 0.00000 -0.03166 -0.03166 1.55645 D13 -0.52157 -0.00001 0.00000 -0.03042 -0.03042 -0.55200 D14 0.85536 -0.00005 0.00000 -0.02543 -0.02542 0.82994 D15 -1.14368 0.00000 0.00000 -0.02514 -0.02516 -1.16884 D16 3.02983 -0.00002 0.00000 -0.02391 -0.02392 3.00590 D17 -0.93879 -0.00003 0.00000 -0.02426 -0.02426 -0.96305 D18 -2.93782 0.00002 0.00000 -0.02398 -0.02401 -2.96183 D19 1.23568 0.00000 0.00000 -0.02275 -0.02277 1.21291 D20 1.01260 -0.00003 0.00000 -0.01605 -0.01606 0.99654 D21 -3.02806 -0.00002 0.00000 -0.01609 -0.01610 -3.04416 D22 -0.98719 -0.00002 0.00000 -0.01506 -0.01505 -1.00224 D23 3.12632 -0.00003 0.00000 -0.01574 -0.01573 3.11059 D24 -0.91434 -0.00002 0.00000 -0.01578 -0.01577 -0.93011 D25 1.12653 -0.00002 0.00000 -0.01474 -0.01472 1.11181 D26 -1.11251 -0.00005 0.00000 -0.01396 -0.01391 -1.12642 D27 1.13002 -0.00005 0.00000 -0.01400 -0.01396 1.11606 D28 -3.11229 -0.00004 0.00000 -0.01297 -0.01291 -3.12520 D29 2.99115 -0.00001 0.00000 -0.00325 -0.00324 2.98791 D30 0.09621 0.00001 0.00000 -0.00202 -0.00201 0.09420 D31 -0.58817 -0.00002 0.00000 0.00508 0.00513 -0.58304 D32 2.80007 0.00000 0.00000 0.00631 0.00635 2.80643 D33 1.15677 -0.00003 0.00000 -0.00549 -0.00552 1.15125 D34 -1.73817 -0.00002 0.00000 -0.00426 -0.00429 -1.74247 D35 0.58415 0.00000 0.00000 -0.03175 -0.03176 0.55239 D36 2.76153 -0.00001 0.00000 -0.03396 -0.03400 2.72754 D37 -1.52097 -0.00005 0.00000 -0.03571 -0.03571 -1.55668 D38 -2.98278 0.00000 0.00000 -0.02356 -0.02354 -3.00632 D39 -0.80539 -0.00001 0.00000 -0.02577 -0.02578 -0.83118 D40 1.19529 -0.00005 0.00000 -0.02752 -0.02750 1.16779 D41 -1.18875 -0.00002 0.00000 -0.02459 -0.02455 -1.21329 D42 0.98864 -0.00003 0.00000 -0.02680 -0.02679 0.96185 D43 2.98932 -0.00007 0.00000 -0.02855 -0.02851 2.96082 D44 -0.98027 -0.00001 0.00000 -0.01512 -0.01511 -0.99538 D45 3.05873 -0.00001 0.00000 -0.01446 -0.01447 3.04427 D46 1.01734 0.00004 0.00000 -0.01425 -0.01426 1.00308 D47 -3.09489 -0.00001 0.00000 -0.01463 -0.01463 -3.10952 D48 0.94412 -0.00002 0.00000 -0.01397 -0.01399 0.93013 D49 -1.09727 0.00003 0.00000 -0.01376 -0.01378 -1.11106 D50 1.13954 0.00003 0.00000 -0.01189 -0.01193 1.12762 D51 -1.10464 0.00003 0.00000 -0.01123 -0.01128 -1.11592 D52 3.13716 0.00008 0.00000 -0.01102 -0.01108 3.12608 D53 -0.04120 0.00001 0.00000 0.04104 0.04104 -0.00017 D54 -2.21223 0.00004 0.00000 0.04459 0.04462 -2.16761 D55 2.05101 0.00003 0.00000 0.04604 0.04603 2.09704 D56 2.12471 0.00000 0.00000 0.04325 0.04323 2.16793 D57 -0.04632 0.00003 0.00000 0.04681 0.04681 0.00049 D58 -2.06626 0.00002 0.00000 0.04825 0.04821 -2.01805 D59 -2.14074 0.00002 0.00000 0.04412 0.04414 -2.09661 D60 1.97142 0.00005 0.00000 0.04768 0.04772 2.01914 D61 -0.04853 0.00004 0.00000 0.04912 0.04912 0.00060 D62 -0.01885 0.00002 0.00000 0.01822 0.01822 -0.00063 D63 -1.78083 0.00001 0.00000 0.01279 0.01283 -1.76800 D64 1.90601 0.00000 0.00000 0.01343 0.01346 1.91947 D65 1.76198 0.00001 0.00000 0.00753 0.00749 1.76947 D66 0.00000 0.00000 0.00000 0.00210 0.00210 0.00210 D67 -2.59634 0.00000 0.00000 0.00274 0.00273 -2.59362 D68 -1.93467 0.00004 0.00000 0.01448 0.01446 -1.92020 D69 2.58654 0.00004 0.00000 0.00905 0.00907 2.59561 D70 -0.00980 0.00003 0.00000 0.00969 0.00970 -0.00011 D71 -2.14964 -0.00003 0.00000 -0.01223 -0.01217 -2.16181 D72 -0.17442 -0.00003 0.00000 -0.01290 -0.01291 -0.18733 D73 2.47693 0.00001 0.00000 -0.00620 -0.00621 2.47072 D74 2.16361 0.00001 0.00000 -0.00166 -0.00172 2.16189 D75 0.18984 -0.00001 0.00000 -0.00239 -0.00239 0.18746 D76 -2.47106 -0.00001 0.00000 -0.00103 -0.00102 -2.47208 D77 -1.79494 -0.00001 0.00000 0.01120 0.01120 -1.78373 D78 2.36561 0.00001 0.00000 0.01125 0.01125 2.37686 D79 0.29018 0.00002 0.00000 0.01145 0.01147 0.30165 D80 1.78903 -0.00001 0.00000 -0.00543 -0.00543 1.78360 D81 -2.37229 0.00000 0.00000 -0.00484 -0.00484 -2.37714 D82 -0.29603 -0.00003 0.00000 -0.00574 -0.00576 -0.30179 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.084690 0.001800 NO RMS Displacement 0.016674 0.001200 NO Predicted change in Energy=-1.483526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197807 0.860112 -0.117655 2 6 0 -1.583423 1.520743 -1.269786 3 6 0 -1.586287 -1.211307 -1.268759 4 6 0 -1.199448 -0.550623 -0.117076 5 1 0 -0.688261 1.399685 0.675640 6 1 0 -1.448027 2.598883 -1.329603 7 1 0 -1.453638 -2.289843 -1.327425 8 1 0 -0.691005 -1.090556 0.676699 9 6 0 -2.644568 0.934165 -2.176871 10 1 0 -2.531240 1.326897 -3.195416 11 1 0 -3.622432 1.296567 -1.833832 12 6 0 -2.646224 -0.623289 -2.176130 13 1 0 -2.533208 -1.016695 -3.194441 14 1 0 -3.624966 -0.983511 -1.833365 15 6 0 0.163349 -0.540225 -2.596938 16 6 0 0.165685 0.843550 -2.597255 17 6 0 2.084785 0.148682 -1.662402 18 1 0 -0.212976 -1.191707 -3.373035 19 1 0 -0.210159 1.495662 -3.373055 20 1 0 2.934642 0.147209 -2.368326 21 1 0 2.445003 0.148642 -0.629621 22 8 0 1.270251 -0.994103 -1.883022 23 8 0 1.273356 1.294030 -1.883869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382946 0.000000 3 C 2.401402 2.732052 0.000000 4 C 1.410735 2.401402 1.382940 0.000000 5 H 1.086321 2.144913 3.377043 2.166428 0.000000 6 H 2.134187 1.088254 3.813183 3.383992 2.456892 7 H 3.383963 3.813231 1.088245 2.134114 4.267398 8 H 2.166322 3.376995 2.144975 1.086334 2.490243 9 C 2.517731 1.514234 2.558843 2.921596 3.490081 10 H 3.386524 2.154991 3.323767 3.843817 4.288000 11 H 3.002426 2.127430 3.279425 3.497172 3.862311 12 C 2.921594 2.558882 1.514118 2.517567 4.007323 13 H 3.843476 3.323399 2.154712 3.386194 4.921407 14 H 3.497672 3.279757 2.127648 3.002695 4.538609 15 C 3.156031 3.010005 2.296875 2.829672 3.898494 16 C 2.829805 2.297856 3.009442 3.155724 3.427879 17 C 3.696997 3.936045 3.934628 3.696384 3.836826 18 H 3.972071 3.695830 2.512835 3.461991 4.830422 19 H 3.460780 2.512016 3.694519 3.970816 4.077956 20 H 4.759294 4.848329 4.847000 4.758760 4.894879 21 H 3.746780 4.303567 4.302239 3.746158 3.617480 22 O 3.556113 3.852786 2.929898 3.068331 4.014068 23 O 3.068296 2.930816 3.851315 3.555146 3.226483 6 7 8 9 10 6 H 0.000000 7 H 4.888730 0.000000 8 H 4.267352 2.456911 0.000000 9 C 2.218301 3.540353 4.007339 0.000000 10 H 2.504507 4.210870 4.921770 1.097504 0.000000 11 H 2.584243 4.221665 4.538104 1.097829 1.745144 12 C 3.540435 2.218099 3.489965 1.557456 2.203495 13 H 4.210421 2.504421 4.287761 2.203113 2.343593 14 H 4.222131 2.584017 3.862643 2.180977 2.896447 15 C 3.749222 2.699532 3.427752 3.199168 3.332436 16 C 2.700408 3.748709 3.897878 2.842966 2.804430 17 C 4.312192 4.310343 3.835638 4.821664 5.004600 18 H 4.479903 2.632426 4.079104 3.444238 3.427720 19 H 2.631560 4.478939 4.829104 2.769924 2.333978 20 H 5.128102 5.126372 4.893828 5.637688 5.652575 21 H 4.652885 4.651079 3.616162 5.377245 5.721415 22 O 4.539257 3.067116 3.226143 4.373828 4.643356 23 O 3.068513 4.537650 4.012664 3.945311 4.024448 11 12 13 14 15 11 H 0.000000 12 C 2.180825 0.000000 13 H 2.896350 1.097496 0.000000 14 H 2.280080 1.097809 1.745154 0.000000 15 C 4.276479 2.842125 2.802758 3.889843 0.000000 16 C 3.890741 3.199342 3.331841 4.276764 1.383776 17 C 5.824033 4.821027 5.003110 5.823432 2.244966 18 H 4.492776 2.770627 2.333667 3.749080 1.080914 19 H 3.748659 3.443399 3.426426 4.491976 2.210589 20 H 6.678467 5.637079 5.651063 6.677811 2.864418 21 H 6.291393 5.376631 5.720043 6.290890 3.090440 22 O 5.402585 3.944894 4.023261 4.895480 1.393167 23 O 4.896044 4.373172 4.641872 5.402157 2.259441 16 17 18 19 20 16 C 0.000000 17 C 2.244936 0.000000 18 H 2.210766 3.162692 0.000000 19 H 1.080914 3.163457 2.687370 0.000000 20 H 2.864336 1.104801 3.565057 3.566172 0.000000 21 H 3.090271 1.093797 4.048173 4.048553 1.806334 22 O 2.259903 1.420598 2.111670 3.257413 2.075647 23 O 1.392403 1.421017 3.256637 2.111669 2.075998 21 22 23 21 H 0.000000 22 O 2.063231 0.000000 23 O 2.063447 2.288135 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 -0.814998 0.706207 1.466365 2 6 0 -1.102407 1.366115 0.285494 3 6 0 -1.100728 -1.365936 0.286823 4 6 0 -0.814298 -0.704528 1.467086 5 1 0 -0.375637 1.246692 2.299990 6 1 0 -0.964240 2.444481 0.237184 7 1 0 -0.961749 -2.444248 0.239862 8 1 0 -0.374251 -1.243550 2.301314 9 6 0 -2.081618 0.777681 -0.708385 10 1 0 -1.882792 1.170547 -1.713690 11 1 0 -3.085712 1.138438 -0.449777 12 6 0 -2.080698 -0.779774 -0.707474 13 1 0 -1.880872 -1.173045 -1.712414 14 1 0 -3.084422 -1.141642 -0.449067 15 6 0 0.754330 -0.691952 -0.887970 16 6 0 0.754345 0.691824 -0.888366 17 6 0 2.588213 0.000277 0.206363 18 1 0 0.446436 -1.344118 -1.693113 19 1 0 0.444700 1.343252 -1.693435 20 1 0 3.494996 0.000210 -0.424771 21 1 0 2.859343 0.000908 1.266024 22 8 0 1.797311 -1.143905 -0.082462 23 8 0 1.796608 1.144230 -0.083503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9544530 0.9997033 0.9279473 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3192564602 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004369 0.000352 0.001073 Ang= -0.52 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=329173426. 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) = -500.508382981 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011286 -0.000047488 0.000018690 2 6 -0.000005553 0.000032603 0.000034141 3 6 -0.000014795 -0.000069354 0.000048955 4 6 0.000039750 0.000063982 0.000100090 5 1 0.000013014 -0.000005229 -0.000006890 6 1 -0.000017836 0.000009304 -0.000010980 7 1 -0.000000505 -0.000014337 -0.000018929 8 1 0.000001343 -0.000004460 -0.000017157 9 6 -0.000077338 -0.000114810 0.000020353 10 1 -0.000000309 -0.000038792 -0.000011395 11 1 -0.000013950 -0.000046947 0.000012328 12 6 -0.000068052 0.000165498 -0.000148439 13 1 -0.000027236 0.000003960 -0.000012962 14 1 -0.000011098 0.000055634 0.000037966 15 6 0.000080919 -0.000146785 0.000043165 16 6 -0.000167321 -0.000095892 -0.000144471 17 6 0.000141886 0.000063562 0.000151285 18 1 -0.000000729 0.000020151 -0.000009349 19 1 0.000088542 0.000007434 -0.000011202 20 1 -0.000022109 0.000032411 -0.000007047 21 1 0.000018379 0.000012366 -0.000001940 22 8 -0.000156070 0.000087737 -0.000133537 23 8 0.000210356 0.000029454 0.000067323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210356 RMS 0.000072068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240714 RMS 0.000040367 Search for a saddle point. Step number 57 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 12 14 15 21 35 37 39 40 42 43 44 45 46 48 49 50 51 52 53 54 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00064 0.00148 0.00322 0.00469 Eigenvalues --- 0.01349 0.01501 0.01687 0.01779 0.02311 Eigenvalues --- 0.02339 0.02618 0.02974 0.03083 0.03216 Eigenvalues --- 0.03756 0.03938 0.04045 0.04208 0.04350 Eigenvalues --- 0.04519 0.05293 0.05482 0.05700 0.06497 Eigenvalues --- 0.06704 0.07199 0.07790 0.07867 0.08663 Eigenvalues --- 0.09743 0.09888 0.10343 0.10547 0.10740 Eigenvalues --- 0.11460 0.12059 0.14323 0.17500 0.18134 Eigenvalues --- 0.21556 0.23189 0.23801 0.24688 0.25300 Eigenvalues --- 0.29909 0.31043 0.31307 0.31415 0.31432 Eigenvalues --- 0.31641 0.31766 0.32074 0.32367 0.32561 Eigenvalues --- 0.33250 0.35496 0.36855 0.37512 0.37590 Eigenvalues --- 0.38896 0.39734 0.53359 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.61684 0.58595 0.14931 -0.13155 -0.12821 D31 D35 D2 D13 D32 1 0.12127 -0.10992 -0.10866 0.10678 0.10572 RFO step: Lambda0=1.089808954D-07 Lambda=-2.02214484D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129634 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61339 0.00002 0.00000 0.00028 0.00028 2.61366 R2 2.66590 -0.00006 0.00000 -0.00018 -0.00018 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05650 0.00001 0.00000 0.00001 0.00001 2.05651 R5 2.86149 0.00009 0.00000 0.00021 0.00021 2.86170 R6 4.34232 0.00011 0.00000 -0.00030 -0.00030 4.34202 R7 2.61338 0.00006 0.00000 0.00033 0.00033 2.61370 R8 2.05648 0.00002 0.00000 0.00004 0.00004 2.05652 R9 2.86127 0.00015 0.00000 0.00051 0.00051 2.86177 R10 4.34046 0.00008 0.00000 0.00046 0.00046 4.34092 R11 2.05287 -0.00001 0.00000 -0.00003 -0.00003 2.05285 R12 2.07398 0.00000 0.00000 -0.00002 -0.00002 2.07396 R13 2.07460 0.00000 0.00000 -0.00002 -0.00002 2.07458 R14 2.94316 -0.00016 0.00000 -0.00067 -0.00067 2.94250 R15 2.07397 0.00001 0.00000 -0.00001 -0.00001 2.07395 R16 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 R17 2.61496 -0.00001 0.00000 0.00021 0.00021 2.61517 R18 2.04263 0.00000 0.00000 0.00003 0.00003 2.04266 R19 2.63270 -0.00008 0.00000 -0.00055 -0.00055 2.63215 R20 2.04263 -0.00002 0.00000 0.00001 0.00001 2.04264 R21 2.63126 0.00024 0.00000 0.00086 0.00086 2.63212 R22 2.08777 -0.00001 0.00000 -0.00007 -0.00007 2.08770 R23 2.06698 0.00000 0.00000 0.00002 0.00002 2.06700 R24 2.68454 0.00015 0.00000 0.00060 0.00060 2.68514 R25 2.68533 -0.00003 0.00000 -0.00031 -0.00031 2.68502 A1 2.06885 0.00001 0.00000 -0.00002 -0.00002 2.06883 A2 2.09659 0.00000 0.00000 -0.00004 -0.00004 2.09655 A3 2.09087 -0.00001 0.00000 -0.00003 -0.00003 2.09084 A4 2.07643 0.00000 0.00000 0.00010 0.00010 2.07653 A5 2.10530 -0.00001 0.00000 -0.00017 -0.00017 2.10513 A6 1.69940 -0.00003 0.00000 -0.00025 -0.00025 1.69915 A7 2.02421 0.00000 0.00000 -0.00021 -0.00021 2.02400 A8 1.73707 -0.00001 0.00000 0.00005 0.00005 1.73713 A9 1.64406 0.00006 0.00000 0.00087 0.00087 1.64493 A10 2.07633 0.00000 0.00000 0.00021 0.00021 2.07654 A11 2.10522 -0.00001 0.00000 -0.00026 -0.00026 2.10496 A12 1.70006 -0.00004 0.00000 -0.00065 -0.00065 1.69940 A13 2.02407 0.00001 0.00000 -0.00011 -0.00011 2.02396 A14 1.73710 0.00000 0.00000 -0.00011 -0.00011 1.73700 A15 1.64411 0.00005 0.00000 0.00118 0.00118 1.64529 A16 2.06886 -0.00001 0.00000 -0.00013 -0.00013 2.06873 A17 2.09068 0.00002 0.00000 0.00017 0.00017 2.09085 A18 2.09668 -0.00001 0.00000 -0.00009 -0.00009 2.09659 A19 1.92299 0.00001 0.00000 0.00005 0.00005 1.92305 A20 1.88509 0.00001 0.00000 0.00011 0.00011 1.88520 A21 1.96908 0.00003 0.00000 0.00005 0.00005 1.96913 A22 1.83780 0.00002 0.00000 0.00027 0.00027 1.83807 A23 1.93734 -0.00004 0.00000 -0.00018 -0.00018 1.93716 A24 1.90605 -0.00003 0.00000 -0.00029 -0.00029 1.90576 A25 1.96915 -0.00001 0.00000 0.00001 0.00001 1.96915 A26 1.92276 0.00003 0.00000 0.00034 0.00034 1.92309 A27 1.88554 0.00001 0.00000 -0.00044 -0.00044 1.88510 A28 1.93682 -0.00001 0.00000 0.00032 0.00032 1.93714 A29 1.90628 -0.00002 0.00000 -0.00051 -0.00051 1.90577 A30 1.83785 0.00001 0.00000 0.00027 0.00027 1.83811 A31 1.86878 0.00001 0.00000 -0.00013 -0.00013 1.86864 A32 1.54468 0.00000 0.00000 0.00046 0.00046 1.54514 A33 1.78617 0.00003 0.00000 0.00030 0.00030 1.78647 A34 2.21822 -0.00002 0.00000 -0.00054 -0.00054 2.21769 A35 1.90135 -0.00004 0.00000 0.00001 0.00001 1.90135 A36 2.03554 0.00004 0.00000 0.00020 0.00020 2.03574 A37 1.86846 -0.00003 0.00000 0.00001 0.00001 1.86847 A38 1.54295 0.00003 0.00000 0.00197 0.00197 1.54492 A39 1.78668 0.00001 0.00000 -0.00017 -0.00017 1.78651 A40 2.21789 0.00000 0.00000 0.00001 0.00001 2.21791 A41 1.90155 0.00001 0.00000 -0.00017 -0.00017 1.90138 A42 2.03660 -0.00002 0.00000 -0.00090 -0.00090 2.03570 A43 1.92835 0.00000 0.00000 0.00002 0.00002 1.92837 A44 1.91852 0.00002 0.00000 -0.00013 -0.00013 1.91839 A45 1.91850 -0.00003 0.00000 -0.00018 -0.00018 1.91833 A46 1.91286 0.00006 0.00000 0.00012 0.00012 1.91299 A47 1.91266 0.00003 0.00000 0.00037 0.00037 1.91303 A48 1.87211 -0.00008 0.00000 -0.00021 -0.00021 1.87190 A49 1.84737 0.00012 0.00000 0.00070 0.00070 1.84807 A50 1.84766 0.00000 0.00000 0.00044 0.00044 1.84810 D1 -2.98757 -0.00001 0.00000 -0.00023 -0.00023 -2.98781 D2 0.58253 0.00001 0.00000 0.00054 0.00054 0.58307 D3 -1.15132 -0.00004 0.00000 -0.00029 -0.00029 -1.15161 D4 -0.09343 -0.00001 0.00000 -0.00063 -0.00063 -0.09406 D5 -2.80651 0.00001 0.00000 0.00014 0.00014 -2.80637 D6 1.74283 -0.00004 0.00000 -0.00069 -0.00069 1.74214 D7 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D8 2.89486 0.00000 0.00000 -0.00044 -0.00044 2.89442 D9 -2.89470 0.00000 0.00000 0.00023 0.00023 -2.89448 D10 -0.00012 0.00000 0.00000 -0.00004 -0.00004 -0.00016 D11 -2.72795 0.00001 0.00000 -0.00009 -0.00009 -2.72805 D12 1.55645 -0.00003 0.00000 -0.00051 -0.00051 1.55594 D13 -0.55200 -0.00002 0.00000 -0.00025 -0.00025 -0.55224 D14 0.82994 0.00002 0.00000 0.00059 0.00059 0.83053 D15 -1.16884 -0.00001 0.00000 0.00017 0.00017 -1.16867 D16 3.00590 0.00000 0.00000 0.00043 0.00043 3.00633 D17 -0.96305 0.00000 0.00000 0.00012 0.00012 -0.96293 D18 -2.96183 -0.00003 0.00000 -0.00030 -0.00030 -2.96213 D19 1.21291 -0.00002 0.00000 -0.00004 -0.00004 1.21287 D20 0.99654 0.00002 0.00000 -0.00026 -0.00026 0.99628 D21 -3.04416 0.00002 0.00000 0.00048 0.00048 -3.04368 D22 -1.00224 0.00001 0.00000 0.00000 0.00000 -1.00225 D23 3.11059 0.00001 0.00000 -0.00021 -0.00021 3.11038 D24 -0.93011 0.00002 0.00000 0.00053 0.00053 -0.92958 D25 1.11181 0.00001 0.00000 0.00005 0.00005 1.11186 D26 -1.12642 0.00002 0.00000 -0.00022 -0.00022 -1.12663 D27 1.11606 0.00003 0.00000 0.00053 0.00053 1.11659 D28 -3.12520 0.00002 0.00000 0.00004 0.00004 -3.12516 D29 2.98791 0.00000 0.00000 0.00003 0.00003 2.98795 D30 0.09420 0.00000 0.00000 0.00027 0.00027 0.09446 D31 -0.58304 0.00000 0.00000 -0.00043 -0.00043 -0.58347 D32 2.80643 -0.00001 0.00000 -0.00020 -0.00020 2.80623 D33 1.15125 0.00003 0.00000 0.00050 0.00050 1.15175 D34 -1.74247 0.00003 0.00000 0.00073 0.00073 -1.74173 D35 0.55239 0.00000 0.00000 0.00072 0.00072 0.55312 D36 2.72754 0.00000 0.00000 0.00140 0.00140 2.72894 D37 -1.55668 0.00003 0.00000 0.00165 0.00165 -1.55503 D38 -3.00632 -0.00001 0.00000 0.00035 0.00035 -3.00597 D39 -0.83118 0.00000 0.00000 0.00103 0.00103 -0.83015 D40 1.16779 0.00002 0.00000 0.00128 0.00128 1.16907 D41 -1.21329 0.00001 0.00000 0.00082 0.00082 -1.21248 D42 0.96185 0.00002 0.00000 0.00149 0.00149 0.96334 D43 2.96082 0.00005 0.00000 0.00175 0.00175 2.96256 D44 -0.99538 -0.00002 0.00000 -0.00088 -0.00088 -0.99626 D45 3.04427 -0.00001 0.00000 -0.00045 -0.00045 3.04382 D46 1.00308 -0.00005 0.00000 -0.00079 -0.00079 1.00229 D47 -3.10952 -0.00001 0.00000 -0.00089 -0.00089 -3.11040 D48 0.93013 0.00001 0.00000 -0.00046 -0.00046 0.92967 D49 -1.11106 -0.00004 0.00000 -0.00080 -0.00080 -1.11185 D50 1.12762 -0.00003 0.00000 -0.00102 -0.00102 1.12660 D51 -1.11592 -0.00001 0.00000 -0.00059 -0.00059 -1.11651 D52 3.12608 -0.00006 0.00000 -0.00093 -0.00093 3.12515 D53 -0.00017 0.00001 0.00000 -0.00035 -0.00035 -0.00051 D54 -2.16761 -0.00001 0.00000 -0.00104 -0.00104 -2.16864 D55 2.09704 0.00000 0.00000 -0.00124 -0.00124 2.09580 D56 2.16793 0.00002 0.00000 -0.00037 -0.00037 2.16756 D57 0.00049 0.00000 0.00000 -0.00106 -0.00106 -0.00057 D58 -2.01805 0.00001 0.00000 -0.00127 -0.00127 -2.01932 D59 -2.09661 0.00000 0.00000 -0.00032 -0.00032 -2.09692 D60 2.01914 -0.00002 0.00000 -0.00101 -0.00101 2.01813 D61 0.00060 -0.00001 0.00000 -0.00121 -0.00121 -0.00061 D62 -0.00063 0.00000 0.00000 0.00059 0.00059 -0.00004 D63 -1.76800 -0.00002 0.00000 -0.00206 -0.00206 -1.77006 D64 1.91947 0.00001 0.00000 0.00032 0.00032 1.91979 D65 1.76947 0.00001 0.00000 0.00085 0.00085 1.77032 D66 0.00210 -0.00001 0.00000 -0.00179 -0.00180 0.00030 D67 -2.59362 0.00001 0.00000 0.00058 0.00058 -2.59304 D68 -1.92020 -0.00002 0.00000 0.00030 0.00030 -1.91990 D69 2.59561 -0.00004 0.00000 -0.00234 -0.00234 2.59327 D70 -0.00011 -0.00002 0.00000 0.00003 0.00003 -0.00008 D71 -2.16181 0.00002 0.00000 0.00128 0.00128 -2.16053 D72 -0.18733 0.00003 0.00000 0.00127 0.00127 -0.18606 D73 2.47072 -0.00001 0.00000 0.00054 0.00054 2.47125 D74 2.16189 -0.00002 0.00000 -0.00140 -0.00140 2.16049 D75 0.18746 0.00000 0.00000 -0.00127 -0.00127 0.18619 D76 -2.47208 0.00002 0.00000 0.00053 0.00053 -2.47155 D77 -1.78373 0.00005 0.00000 -0.00167 -0.00167 -1.78540 D78 2.37686 0.00000 0.00000 -0.00169 -0.00169 2.37517 D79 0.30165 -0.00002 0.00000 -0.00207 -0.00207 0.29957 D80 1.78360 0.00000 0.00000 0.00179 0.00179 1.78539 D81 -2.37714 0.00000 0.00000 0.00194 0.00194 -2.37520 D82 -0.30179 0.00005 0.00000 0.00217 0.00217 -0.29962 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006270 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-9.565353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196967 0.859732 -0.118361 2 6 0 -1.583107 1.520467 -1.270432 3 6 0 -1.586381 -1.211457 -1.269505 4 6 0 -1.198701 -0.550906 -0.117820 5 1 0 -0.686699 1.399223 0.674530 6 1 0 -1.447919 2.598636 -1.330319 7 1 0 -1.453997 -2.290020 -1.328613 8 1 0 -0.689638 -1.091047 0.675397 9 6 0 -2.645300 0.934055 -2.176585 10 1 0 -2.532724 1.326505 -3.195310 11 1 0 -3.622826 1.296477 -1.832633 12 6 0 -2.647441 -0.623046 -2.175754 13 1 0 -2.536526 -1.016865 -3.194129 14 1 0 -3.625741 -0.982422 -1.830819 15 6 0 0.163846 -0.540423 -2.597347 16 6 0 0.165801 0.843464 -2.597987 17 6 0 2.084770 0.149310 -1.660884 18 1 0 -0.211948 -1.191736 -3.373862 19 1 0 -0.208320 1.495300 -3.374855 20 1 0 2.935950 0.147882 -2.365154 21 1 0 2.442987 0.149246 -0.627396 22 8 0 1.270561 -0.993743 -1.883359 23 8 0 1.273720 1.294339 -1.884346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383092 0.000000 3 C 2.401375 2.731926 0.000000 4 C 1.410640 2.401431 1.383113 0.000000 5 H 1.086324 2.145023 3.377032 2.166326 0.000000 6 H 2.134387 1.088260 3.813093 3.384063 2.457126 7 H 3.384038 3.813118 1.088264 2.134411 4.267534 8 H 2.166327 3.377061 2.145061 1.086319 2.490272 9 C 2.517832 1.514347 2.558774 2.921690 3.490180 10 H 3.386700 2.155121 3.323483 3.843857 4.288211 11 H 3.002377 2.127604 3.279322 3.497111 3.862288 12 C 2.921537 2.558723 1.514386 2.517766 4.007269 13 H 3.844007 3.323805 2.155185 3.386824 4.921978 14 H 3.496425 3.278848 2.127562 3.001848 4.537287 15 C 3.155569 3.009952 2.297116 2.829258 3.897542 16 C 2.829478 2.297697 3.009602 3.155529 3.427096 17 C 3.695114 3.935205 3.934744 3.694933 3.833729 18 H 3.972036 3.696016 2.513517 3.462102 4.829900 19 H 3.462099 2.513816 3.695685 3.971914 4.078676 20 H 4.757711 4.848122 4.847652 4.757537 4.891740 21 H 3.743417 4.301531 4.301118 3.743231 3.612809 22 O 3.555177 3.852318 2.930244 3.067652 4.012474 23 O 3.067878 2.930782 3.851911 3.555054 3.225227 6 7 8 9 10 6 H 0.000000 7 H 4.888660 0.000000 8 H 4.267511 2.457201 0.000000 9 C 2.218269 3.540186 4.007424 0.000000 10 H 2.504657 4.210400 4.921777 1.097493 0.000000 11 H 2.584213 4.221471 4.538069 1.097820 1.745311 12 C 3.540176 2.218279 3.490140 1.557103 2.203044 13 H 4.210784 2.504585 4.288325 2.203025 2.343374 14 H 4.221064 2.584279 3.861815 2.180298 2.896147 15 C 3.749245 2.699665 3.426729 3.200379 3.333837 16 C 2.700315 3.748837 3.897326 2.843954 2.805737 17 C 4.311422 4.310871 3.833280 4.822378 5.006146 18 H 4.480023 2.632861 4.078580 3.445818 3.429201 19 H 2.633265 4.479673 4.829638 2.773034 2.337430 20 H 5.127903 5.127321 4.891297 5.639502 5.655503 21 H 4.651103 4.650614 3.612331 5.376484 5.721697 22 O 4.538851 3.067783 3.224760 4.374512 4.644324 23 O 3.068462 4.538382 4.012122 3.946381 4.026000 11 12 13 14 15 11 H 0.000000 12 C 2.180293 0.000000 13 H 2.895733 1.097490 0.000000 14 H 2.278901 1.097817 1.745334 0.000000 15 C 4.277601 2.843923 2.806271 3.891516 0.000000 16 C 3.891616 3.200509 3.334484 4.277639 1.383888 17 C 5.824271 4.822390 5.006714 5.824056 2.245583 18 H 4.494516 2.773174 2.338064 3.752169 1.080928 19 H 3.751910 3.445946 3.429895 4.494655 2.210700 20 H 6.679850 5.639544 5.656133 6.679737 2.865701 21 H 6.289898 5.376458 5.722193 6.289543 3.090443 22 O 5.403047 3.946347 4.026483 4.896597 1.392874 23 O 4.896819 4.374561 4.644908 5.402890 2.259766 16 17 18 19 20 16 C 0.000000 17 C 2.245540 0.000000 18 H 2.210592 3.163481 0.000000 19 H 1.080917 3.163487 2.687039 0.000000 20 H 2.865619 1.104766 3.566698 3.566717 0.000000 21 H 3.090428 1.093809 4.048455 4.048435 1.806327 22 O 2.259761 1.420915 2.111548 3.256837 2.075802 23 O 1.392859 1.420854 3.256752 2.111504 2.075705 21 22 23 21 H 0.000000 22 O 2.063601 0.000000 23 O 2.063576 2.288084 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 -0.813526 0.705352 1.466499 2 6 0 -1.101685 1.365977 0.286041 3 6 0 -1.101119 -1.365949 0.285988 4 6 0 -0.813283 -0.705288 1.466530 5 1 0 -0.372992 1.245259 2.299883 6 1 0 -0.963454 2.444357 0.238090 7 1 0 -0.962664 -2.444303 0.238025 8 1 0 -0.372433 -1.245012 2.299860 9 6 0 -2.082506 0.778416 -0.706939 10 1 0 -1.884646 1.171407 -1.712374 11 1 0 -3.086160 1.139336 -0.446891 12 6 0 -2.082483 -0.778687 -0.706691 13 1 0 -1.885184 -1.171967 -1.712120 14 1 0 -3.085959 -1.139565 -0.445913 15 6 0 0.754282 -0.691961 -0.888732 16 6 0 0.754306 0.691928 -0.888850 17 6 0 2.588036 0.000115 0.207179 18 1 0 0.446512 -1.343509 -1.694442 19 1 0 0.446369 1.343531 -1.694437 20 1 0 3.495788 0.000145 -0.422498 21 1 0 2.857468 0.000165 1.267285 22 8 0 1.797222 -1.143996 -0.083724 23 8 0 1.797181 1.144088 -0.083854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548011 0.9995231 0.9277706 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2894092652 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 -0.000172 0.000106 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383876 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000007521 -0.000004097 0.000001393 2 6 0.000007144 -0.000000676 -0.000000215 3 6 -0.000012446 -0.000000882 0.000000493 4 6 0.000005211 0.000007107 -0.000012038 5 1 0.000000050 -0.000000213 -0.000001936 6 1 -0.000000704 -0.000000005 0.000001673 7 1 0.000000982 0.000002045 0.000002863 8 1 -0.000003355 -0.000000630 0.000001274 9 6 0.000001713 -0.000001465 -0.000001498 10 1 0.000000829 -0.000000303 -0.000001742 11 1 0.000000872 -0.000000019 0.000000295 12 6 0.000011639 -0.000004104 0.000002433 13 1 0.000003770 -0.000000679 -0.000000930 14 1 -0.000000134 0.000000505 -0.000001900 15 6 -0.000008360 -0.000001872 0.000004638 16 6 0.000008017 0.000015007 0.000018377 17 6 -0.000023033 -0.000020578 -0.000017878 18 1 0.000005311 -0.000004134 0.000000708 19 1 0.000002856 -0.000001689 -0.000003149 20 1 0.000004846 -0.000006395 0.000006872 21 1 -0.000005415 0.000000303 0.000003243 22 8 0.000018166 0.000008366 -0.000001517 23 8 -0.000010439 0.000014410 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023033 RMS 0.000007287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024528 RMS 0.000003769 Search for a saddle point. Step number 58 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 12 14 15 21 34 35 37 39 42 43 44 45 46 48 49 50 51 52 53 54 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00047 0.00179 0.00332 0.00432 Eigenvalues --- 0.01359 0.01493 0.01680 0.01771 0.02306 Eigenvalues --- 0.02344 0.02620 0.02957 0.03081 0.03223 Eigenvalues --- 0.03762 0.03941 0.04042 0.04229 0.04360 Eigenvalues --- 0.04524 0.05290 0.05478 0.05701 0.06503 Eigenvalues --- 0.06704 0.07212 0.07797 0.07867 0.08686 Eigenvalues --- 0.09748 0.09900 0.10353 0.10551 0.10749 Eigenvalues --- 0.11473 0.12064 0.14324 0.17505 0.18132 Eigenvalues --- 0.21572 0.23205 0.23855 0.24732 0.25312 Eigenvalues --- 0.30016 0.31043 0.31307 0.31416 0.31432 Eigenvalues --- 0.31646 0.31777 0.32075 0.32368 0.32565 Eigenvalues --- 0.33258 0.35517 0.36899 0.37577 0.37599 Eigenvalues --- 0.39011 0.39778 0.53362 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.61382 0.58647 0.15055 -0.13364 -0.12826 D31 D35 D2 D13 D73 1 0.12091 -0.11112 -0.10895 0.10566 0.10555 RFO step: Lambda0=6.466557984D-10 Lambda=-4.57613165D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040830 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 0.00000 0.00000 -0.00001 -0.00001 2.61366 R2 2.66572 0.00000 0.00000 0.00001 0.00001 2.66573 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R5 2.86170 0.00000 0.00000 0.00002 0.00002 2.86172 R6 4.34202 -0.00001 0.00000 -0.00049 -0.00049 4.34153 R7 2.61370 0.00000 0.00000 -0.00005 -0.00005 2.61366 R8 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R9 2.86177 -0.00001 0.00000 -0.00008 -0.00008 2.86169 R10 4.34092 0.00000 0.00000 0.00077 0.00077 4.34169 R11 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07397 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07457 R14 2.94250 0.00000 0.00000 0.00002 0.00002 2.94252 R15 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 R16 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R17 2.61517 0.00001 0.00000 0.00001 0.00001 2.61518 R18 2.04266 0.00000 0.00000 -0.00001 -0.00001 2.04265 R19 2.63215 -0.00001 0.00000 -0.00008 -0.00008 2.63207 R20 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R21 2.63212 -0.00001 0.00000 -0.00009 -0.00009 2.63204 R22 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08769 R23 2.06700 0.00000 0.00000 0.00003 0.00003 2.06703 R24 2.68514 -0.00002 0.00000 -0.00011 -0.00011 2.68503 R25 2.68502 0.00001 0.00000 0.00011 0.00011 2.68513 A1 2.06883 0.00000 0.00000 -0.00001 -0.00001 2.06881 A2 2.09655 0.00000 0.00000 -0.00002 -0.00002 2.09653 A3 2.09084 0.00000 0.00000 -0.00001 -0.00001 2.09082 A4 2.07653 0.00000 0.00000 -0.00005 -0.00005 2.07648 A5 2.10513 0.00000 0.00000 -0.00005 -0.00005 2.10508 A6 1.69915 0.00000 0.00000 0.00017 0.00017 1.69932 A7 2.02400 0.00000 0.00000 0.00002 0.00002 2.02403 A8 1.73713 0.00000 0.00000 -0.00001 -0.00001 1.73711 A9 1.64493 0.00000 0.00000 0.00001 0.00001 1.64493 A10 2.07654 0.00000 0.00000 0.00000 0.00000 2.07653 A11 2.10496 0.00000 0.00000 0.00001 0.00001 2.10497 A12 1.69940 0.00000 0.00000 -0.00009 -0.00009 1.69932 A13 2.02396 0.00000 0.00000 0.00009 0.00009 2.02405 A14 1.73700 0.00000 0.00000 0.00004 0.00004 1.73704 A15 1.64529 0.00000 0.00000 -0.00019 -0.00019 1.64510 A16 2.06873 0.00000 0.00000 0.00006 0.00006 2.06879 A17 2.09085 0.00000 0.00000 0.00000 0.00000 2.09084 A18 2.09659 0.00000 0.00000 -0.00001 -0.00001 2.09657 A19 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A20 1.88520 0.00000 0.00000 -0.00001 -0.00001 1.88519 A21 1.96913 0.00000 0.00000 0.00001 0.00001 1.96914 A22 1.83807 0.00000 0.00000 0.00002 0.00002 1.83809 A23 1.93716 0.00000 0.00000 -0.00002 -0.00002 1.93714 A24 1.90576 0.00000 0.00000 0.00000 0.00000 1.90576 A25 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A26 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A27 1.88510 0.00000 0.00000 0.00000 0.00000 1.88510 A28 1.93714 0.00000 0.00000 0.00003 0.00003 1.93716 A29 1.90577 0.00000 0.00000 -0.00005 -0.00005 1.90572 A30 1.83811 0.00000 0.00000 0.00000 0.00000 1.83812 A31 1.86864 0.00000 0.00000 -0.00009 -0.00009 1.86855 A32 1.54514 0.00000 0.00000 -0.00005 -0.00005 1.54509 A33 1.78647 0.00000 0.00000 0.00000 0.00000 1.78648 A34 2.21769 0.00000 0.00000 0.00014 0.00014 2.21783 A35 1.90135 0.00000 0.00000 0.00006 0.00006 1.90141 A36 2.03574 0.00000 0.00000 -0.00013 -0.00013 2.03561 A37 1.86847 0.00000 0.00000 0.00009 0.00009 1.86857 A38 1.54492 0.00000 0.00000 0.00013 0.00013 1.54505 A39 1.78651 0.00000 0.00000 0.00013 0.00013 1.78663 A40 2.21791 0.00000 0.00000 -0.00017 -0.00017 2.21773 A41 1.90138 0.00000 0.00000 0.00004 0.00004 1.90141 A42 2.03570 0.00000 0.00000 -0.00006 -0.00006 2.03564 A43 1.92837 0.00000 0.00000 -0.00010 -0.00010 1.92827 A44 1.91839 -0.00001 0.00000 0.00000 0.00000 1.91839 A45 1.91833 0.00001 0.00000 0.00009 0.00009 1.91842 A46 1.91299 -0.00001 0.00000 -0.00001 -0.00001 1.91297 A47 1.91303 -0.00001 0.00000 -0.00010 -0.00010 1.91292 A48 1.87190 0.00001 0.00000 0.00013 0.00013 1.87202 A49 1.84807 -0.00001 0.00000 0.00015 0.00015 1.84822 A50 1.84810 -0.00001 0.00000 0.00011 0.00011 1.84821 D1 -2.98781 0.00000 0.00000 -0.00003 -0.00003 -2.98784 D2 0.58307 0.00000 0.00000 0.00014 0.00014 0.58321 D3 -1.15161 0.00000 0.00000 0.00004 0.00004 -1.15157 D4 -0.09406 0.00000 0.00000 -0.00025 -0.00025 -0.09432 D5 -2.80637 0.00000 0.00000 -0.00008 -0.00008 -2.80645 D6 1.74214 0.00000 0.00000 -0.00018 -0.00018 1.74196 D7 0.00010 0.00000 0.00000 -0.00030 -0.00030 -0.00020 D8 2.89442 0.00000 0.00000 -0.00009 -0.00009 2.89432 D9 -2.89448 0.00000 0.00000 -0.00008 -0.00008 -2.89455 D10 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D11 -2.72805 0.00000 0.00000 0.00005 0.00005 -2.72799 D12 1.55594 0.00000 0.00000 0.00004 0.00004 1.55598 D13 -0.55224 0.00000 0.00000 0.00004 0.00004 -0.55220 D14 0.83053 0.00000 0.00000 0.00024 0.00024 0.83077 D15 -1.16867 0.00000 0.00000 0.00023 0.00023 -1.16844 D16 3.00633 0.00000 0.00000 0.00023 0.00023 3.00657 D17 -0.96293 0.00000 0.00000 0.00025 0.00025 -0.96268 D18 -2.96213 0.00000 0.00000 0.00023 0.00023 -2.96190 D19 1.21287 0.00000 0.00000 0.00024 0.00024 1.21311 D20 0.99628 0.00000 0.00000 0.00014 0.00014 0.99642 D21 -3.04368 0.00000 0.00000 0.00003 0.00003 -3.04366 D22 -1.00225 0.00000 0.00000 0.00001 0.00001 -1.00224 D23 3.11038 0.00000 0.00000 0.00014 0.00014 3.11052 D24 -0.92958 0.00000 0.00000 0.00002 0.00002 -0.92955 D25 1.11186 0.00000 0.00000 0.00000 0.00000 1.11186 D26 -1.12663 0.00000 0.00000 0.00016 0.00016 -1.12648 D27 1.11659 0.00000 0.00000 0.00005 0.00005 1.11664 D28 -3.12516 0.00000 0.00000 0.00002 0.00002 -3.12513 D29 2.98795 0.00000 0.00000 -0.00003 -0.00003 2.98791 D30 0.09446 0.00000 0.00000 -0.00024 -0.00024 0.09422 D31 -0.58347 0.00000 0.00000 0.00024 0.00024 -0.58323 D32 2.80623 0.00000 0.00000 0.00004 0.00004 2.80627 D33 1.15175 0.00000 0.00000 -0.00003 -0.00003 1.15172 D34 -1.74173 0.00000 0.00000 -0.00024 -0.00024 -1.74197 D35 0.55312 0.00000 0.00000 -0.00006 -0.00006 0.55306 D36 2.72894 0.00000 0.00000 -0.00001 -0.00001 2.72893 D37 -1.55503 0.00000 0.00000 0.00000 0.00000 -1.55503 D38 -3.00597 0.00000 0.00000 0.00019 0.00019 -3.00578 D39 -0.83015 0.00000 0.00000 0.00024 0.00024 -0.82991 D40 1.16907 0.00000 0.00000 0.00025 0.00025 1.16932 D41 -1.21248 0.00000 0.00000 0.00016 0.00016 -1.21232 D42 0.96334 0.00000 0.00000 0.00021 0.00021 0.96355 D43 2.96256 0.00000 0.00000 0.00021 0.00021 2.96278 D44 -0.99626 0.00000 0.00000 0.00023 0.00023 -0.99603 D45 3.04382 0.00000 0.00000 0.00012 0.00012 3.04394 D46 1.00229 0.00000 0.00000 0.00026 0.00026 1.00255 D47 -3.11040 0.00000 0.00000 0.00024 0.00024 -3.11016 D48 0.92967 0.00000 0.00000 0.00013 0.00013 0.92981 D49 -1.11185 0.00000 0.00000 0.00028 0.00028 -1.11158 D50 1.12660 0.00000 0.00000 0.00019 0.00019 1.12679 D51 -1.11651 0.00000 0.00000 0.00008 0.00008 -1.11643 D52 3.12515 0.00000 0.00000 0.00022 0.00022 3.12537 D53 -0.00051 0.00000 0.00000 -0.00008 -0.00008 -0.00059 D54 -2.16864 0.00000 0.00000 -0.00011 -0.00011 -2.16875 D55 2.09580 0.00000 0.00000 -0.00010 -0.00010 2.09570 D56 2.16756 0.00000 0.00000 -0.00008 -0.00008 2.16748 D57 -0.00057 0.00000 0.00000 -0.00011 -0.00011 -0.00068 D58 -2.01932 0.00000 0.00000 -0.00010 -0.00010 -2.01941 D59 -2.09692 0.00000 0.00000 -0.00007 -0.00007 -2.09699 D60 2.01813 0.00000 0.00000 -0.00010 -0.00010 2.01803 D61 -0.00061 0.00000 0.00000 -0.00009 -0.00009 -0.00071 D62 -0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00023 D63 -1.77006 0.00000 0.00000 -0.00037 -0.00037 -1.77043 D64 1.91979 0.00000 0.00000 0.00002 0.00002 1.91980 D65 1.77032 0.00000 0.00000 -0.00027 -0.00027 1.77004 D66 0.00030 0.00000 0.00000 -0.00045 -0.00045 -0.00015 D67 -2.59304 0.00000 0.00000 -0.00006 -0.00006 -2.59310 D68 -1.91990 0.00000 0.00000 -0.00018 -0.00018 -1.92008 D69 2.59327 0.00000 0.00000 -0.00036 -0.00036 2.59291 D70 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00004 D71 -2.16053 0.00000 0.00000 0.00088 0.00088 -2.15965 D72 -0.18606 0.00000 0.00000 0.00080 0.00080 -0.18526 D73 2.47125 0.00000 0.00000 0.00097 0.00097 2.47222 D74 2.16049 0.00000 0.00000 -0.00068 -0.00068 2.15980 D75 0.18619 0.00000 0.00000 -0.00087 -0.00087 0.18532 D76 -2.47155 0.00000 0.00000 -0.00048 -0.00048 -2.47202 D77 -1.78540 -0.00001 0.00000 -0.00152 -0.00152 -1.78692 D78 2.37517 0.00000 0.00000 -0.00139 -0.00139 2.37379 D79 0.29957 0.00000 0.00000 -0.00133 -0.00133 0.29824 D80 1.78539 0.00000 0.00000 0.00148 0.00148 1.78687 D81 -2.37520 0.00000 0.00000 0.00135 0.00135 -2.37385 D82 -0.29962 0.00000 0.00000 0.00135 0.00135 -0.29827 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002722 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.255753D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196773 0.859723 -0.118426 2 6 0 -1.582899 1.520416 -1.270520 3 6 0 -1.586402 -1.211554 -1.269392 4 6 0 -1.198461 -0.550920 -0.117874 5 1 0 -0.686370 1.399221 0.674371 6 1 0 -1.447761 2.598594 -1.330367 7 1 0 -1.453948 -2.290103 -1.328475 8 1 0 -0.689330 -1.091037 0.675321 9 6 0 -2.645187 0.933975 -2.176562 10 1 0 -2.532617 1.326279 -3.195346 11 1 0 -3.622661 1.296524 -1.832605 12 6 0 -2.647476 -0.623136 -2.175550 13 1 0 -2.536754 -1.017112 -3.193884 14 1 0 -3.625783 -0.982324 -1.830427 15 6 0 0.163788 -0.540237 -2.597843 16 6 0 0.165681 0.843653 -2.598178 17 6 0 2.084509 0.149285 -1.660698 18 1 0 -0.212213 -1.191512 -3.374280 19 1 0 -0.208445 1.495501 -3.375046 20 1 0 2.936562 0.147949 -2.363903 21 1 0 2.441547 0.149059 -0.626784 22 8 0 1.270655 -0.993730 -1.884278 23 8 0 1.273739 1.294456 -1.884795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383087 0.000000 3 C 2.401400 2.731972 0.000000 4 C 1.410644 2.401420 1.383087 0.000000 5 H 1.086323 2.145007 3.377044 2.166320 0.000000 6 H 2.134354 1.088261 3.813157 3.384040 2.457068 7 H 3.384045 3.813140 1.088257 2.134382 4.267515 8 H 2.166332 3.377047 2.145034 1.086323 2.490260 9 C 2.517805 1.514359 2.558764 2.921665 3.490164 10 H 3.386679 2.155136 3.323435 3.843785 4.288200 11 H 3.002355 2.127603 3.279331 3.497155 3.862289 12 C 2.921501 2.558753 1.514342 2.517715 4.007233 13 H 3.844022 3.323886 2.155144 3.386769 4.921990 14 H 3.496309 3.278807 2.127529 3.001806 4.537171 15 C 3.155713 3.009816 2.297523 2.829502 3.897647 16 C 2.829437 2.297437 3.009875 3.155571 3.426986 17 C 3.694609 3.934733 3.934539 3.694386 3.833101 18 H 3.972092 3.695828 2.513832 3.462257 4.829939 19 H 3.462164 2.513717 3.696037 3.972044 4.078660 20 H 4.757441 4.848162 4.848031 4.757255 4.891056 21 H 3.741770 4.300137 4.299836 3.741473 3.611063 22 O 3.555520 3.852324 2.930581 3.068028 4.012836 23 O 3.067977 2.930661 3.852170 3.555164 3.225265 6 7 8 9 10 6 H 0.000000 7 H 4.888701 0.000000 8 H 4.267478 2.457152 0.000000 9 C 2.218295 3.540195 4.007404 0.000000 10 H 2.504764 4.210339 4.921706 1.097495 0.000000 11 H 2.584148 4.221535 4.538123 1.097818 1.745321 12 C 3.540225 2.218293 3.490090 1.557113 2.203043 13 H 4.210930 2.504541 4.288262 2.203052 2.343395 14 H 4.220997 2.584397 3.861780 2.180270 2.896147 15 C 3.749112 2.700073 3.427068 3.200175 3.333390 16 C 2.700066 3.749102 3.897418 2.843747 2.805414 17 C 4.311051 4.310645 3.832697 4.822021 5.005828 18 H 4.479851 2.633273 4.078849 3.445517 3.428639 19 H 2.633141 4.480014 4.829793 2.772974 2.337242 20 H 5.127976 5.127648 4.890712 5.639934 5.656118 21 H 4.649942 4.649383 3.610500 5.375199 5.720635 22 O 4.538875 3.068054 3.225299 4.374391 4.643944 23 O 3.068342 4.538593 4.012282 3.946271 4.025779 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.895719 1.097489 0.000000 14 H 2.278851 1.097821 1.745340 0.000000 15 C 4.277438 2.844012 2.806350 3.891685 0.000000 16 C 3.891366 3.200615 3.334736 4.277713 1.383891 17 C 5.823873 4.822176 5.006717 5.823811 2.245629 18 H 4.494246 2.773177 2.338044 3.752293 1.080921 19 H 3.751744 3.446198 3.430315 4.494848 2.210618 20 H 6.680187 5.640170 5.657156 6.680305 2.866462 21 H 6.288505 5.375231 5.721314 6.288185 3.090046 22 O 5.403006 3.946381 4.026410 4.896747 1.392833 23 O 4.896678 4.374656 4.645095 5.402962 2.259762 16 17 18 19 20 16 C 0.000000 17 C 2.245644 0.000000 18 H 2.210664 3.163706 0.000000 19 H 1.080925 3.163689 2.687016 0.000000 20 H 2.866473 1.104759 3.567884 3.567825 0.000000 21 H 3.090052 1.093825 4.048247 4.048247 1.806273 22 O 2.259778 1.420855 2.111426 3.256746 2.075745 23 O 1.392814 1.420910 3.256786 2.111430 2.075813 21 22 23 21 H 0.000000 22 O 2.063552 0.000000 23 O 2.063565 2.288188 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 -0.813456 0.705397 1.466505 2 6 0 -1.101443 1.365991 0.285993 3 6 0 -1.101307 -1.365981 0.286142 4 6 0 -0.813262 -0.705247 1.466562 5 1 0 -0.372821 1.245289 2.299844 6 1 0 -0.963187 2.444370 0.238083 7 1 0 -0.962852 -2.444331 0.238230 8 1 0 -0.372458 -1.244971 2.299921 9 6 0 -2.082314 0.778459 -0.706973 10 1 0 -1.884332 1.171284 -1.712452 11 1 0 -3.085916 1.139577 -0.447012 12 6 0 -2.082558 -0.778653 -0.706544 13 1 0 -1.885386 -1.172111 -1.711927 14 1 0 -3.086106 -1.139274 -0.445672 15 6 0 0.754267 -0.691844 -0.889018 16 6 0 0.754296 0.692047 -0.888848 17 6 0 2.587704 -0.000096 0.207724 18 1 0 0.446316 -1.343339 -1.694692 19 1 0 0.446474 1.343676 -1.694469 20 1 0 3.496294 -0.000038 -0.420732 21 1 0 2.855824 -0.000220 1.268179 22 8 0 1.797286 -1.144116 -0.084317 23 8 0 1.797286 1.144072 -0.084003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546668 0.9995535 0.9278077 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2896081806 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000007 0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383898 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.000010074 -0.000006171 0.000003411 2 6 -0.000007457 -0.000001619 -0.000002740 3 6 0.000002375 0.000003792 0.000004389 4 6 0.000000262 0.000002192 -0.000000240 5 1 -0.000003013 0.000000556 0.000001912 6 1 -0.000001192 -0.000000133 -0.000004367 7 1 -0.000001184 -0.000001347 -0.000000827 8 1 -0.000001648 0.000000511 0.000000306 9 6 0.000002043 0.000001442 -0.000003617 10 1 -0.000000470 0.000000990 -0.000000392 11 1 -0.000000181 -0.000000838 -0.000001250 12 6 -0.000005277 0.000000744 -0.000003225 13 1 0.000000786 0.000002526 -0.000001711 14 1 -0.000000108 -0.000002036 -0.000004124 15 6 -0.000002579 0.000004305 0.000003284 16 6 -0.000003983 -0.000009752 -0.000011490 17 6 0.000011066 0.000014955 0.000012881 18 1 -0.000000090 0.000002899 -0.000000076 19 1 -0.000001237 0.000001102 0.000003353 20 1 -0.000001775 0.000004496 -0.000000649 21 1 0.000001463 -0.000000588 0.000001058 22 8 -0.000008943 -0.000008867 0.000000202 23 8 0.000011069 -0.000009160 0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014955 RMS 0.000004839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015556 RMS 0.000002481 Search for a saddle point. Step number 59 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 12 14 15 21 34 35 37 39 42 43 44 45 46 48 49 50 51 52 53 54 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03830 0.00069 0.00157 0.00344 0.00452 Eigenvalues --- 0.01359 0.01490 0.01677 0.01771 0.02300 Eigenvalues --- 0.02345 0.02629 0.02953 0.03082 0.03216 Eigenvalues --- 0.03764 0.03941 0.04032 0.04238 0.04369 Eigenvalues --- 0.04523 0.05279 0.05460 0.05701 0.06503 Eigenvalues --- 0.06704 0.07208 0.07798 0.07867 0.08676 Eigenvalues --- 0.09747 0.09912 0.10353 0.10552 0.10755 Eigenvalues --- 0.11485 0.12065 0.14325 0.17512 0.18131 Eigenvalues --- 0.21583 0.23227 0.23870 0.24793 0.25313 Eigenvalues --- 0.30105 0.31043 0.31307 0.31416 0.31433 Eigenvalues --- 0.31648 0.31787 0.32075 0.32368 0.32570 Eigenvalues --- 0.33273 0.35551 0.36929 0.37587 0.37625 Eigenvalues --- 0.39110 0.39832 0.53362 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.61099 0.58831 0.15039 -0.13381 -0.12891 D31 D2 D35 D13 D73 1 0.12066 -0.11038 -0.10957 0.10836 0.10654 RFO step: Lambda0=3.878924959D-12 Lambda=-1.35619219D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022218 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 0.00001 0.00000 0.00001 0.00001 2.61367 R2 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R5 2.86172 0.00000 0.00000 -0.00001 -0.00001 2.86171 R6 4.34153 0.00000 0.00000 0.00007 0.00007 4.34160 R7 2.61366 0.00000 0.00000 0.00001 0.00001 2.61366 R8 2.05651 0.00000 0.00000 0.00001 0.00001 2.05651 R9 2.86169 0.00001 0.00000 0.00003 0.00003 2.86172 R10 4.34169 0.00000 0.00000 -0.00016 -0.00016 4.34153 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R13 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R15 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R16 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.61518 -0.00001 0.00000 -0.00001 -0.00001 2.61516 R18 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R19 2.63207 0.00000 0.00000 0.00001 0.00001 2.63208 R20 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04264 R21 2.63204 0.00001 0.00000 0.00004 0.00004 2.63208 R22 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 R23 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R24 2.68503 0.00002 0.00000 0.00007 0.00007 2.68510 R25 2.68513 -0.00001 0.00000 -0.00005 -0.00005 2.68508 A1 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 A2 2.09653 0.00000 0.00000 0.00003 0.00003 2.09656 A3 2.09082 0.00000 0.00000 0.00002 0.00002 2.09085 A4 2.07648 0.00000 0.00000 0.00004 0.00004 2.07653 A5 2.10508 0.00000 0.00000 -0.00002 -0.00002 2.10506 A6 1.69932 0.00000 0.00000 -0.00004 -0.00004 1.69928 A7 2.02403 0.00000 0.00000 -0.00003 -0.00003 2.02400 A8 1.73711 0.00000 0.00000 -0.00003 -0.00003 1.73708 A9 1.64493 0.00000 0.00000 0.00008 0.00008 1.64502 A10 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A11 2.10497 0.00000 0.00000 0.00007 0.00007 2.10504 A12 1.69932 0.00000 0.00000 0.00000 0.00000 1.69931 A13 2.02405 0.00000 0.00000 -0.00005 -0.00005 2.02400 A14 1.73704 0.00000 0.00000 0.00004 0.00004 1.73707 A15 1.64510 0.00000 0.00000 -0.00005 -0.00005 1.64505 A16 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A17 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A18 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A19 1.92305 0.00000 0.00000 0.00001 0.00001 1.92306 A20 1.88519 0.00000 0.00000 -0.00003 -0.00003 1.88516 A21 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A22 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 A23 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A24 1.90576 0.00000 0.00000 0.00000 0.00000 1.90576 A25 1.96917 0.00000 0.00000 -0.00002 -0.00002 1.96915 A26 1.92309 0.00000 0.00000 -0.00002 -0.00002 1.92307 A27 1.88510 0.00000 0.00000 0.00004 0.00004 1.88515 A28 1.93716 0.00000 0.00000 -0.00002 -0.00002 1.93715 A29 1.90572 0.00000 0.00000 0.00004 0.00004 1.90576 A30 1.83812 0.00000 0.00000 -0.00002 -0.00002 1.83810 A31 1.86855 0.00000 0.00000 0.00001 0.00001 1.86856 A32 1.54509 0.00000 0.00000 -0.00005 -0.00005 1.54504 A33 1.78648 0.00000 0.00000 0.00007 0.00007 1.78655 A34 2.21783 0.00000 0.00000 -0.00005 -0.00005 2.21778 A35 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90141 A36 2.03561 0.00000 0.00000 0.00004 0.00004 2.03566 A37 1.86857 0.00000 0.00000 -0.00001 -0.00001 1.86856 A38 1.54505 0.00000 0.00000 -0.00003 -0.00003 1.54503 A39 1.78663 0.00000 0.00000 -0.00007 -0.00007 1.78656 A40 2.21773 0.00000 0.00000 0.00006 0.00006 2.21780 A41 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A42 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A43 1.92827 0.00000 0.00000 0.00003 0.00003 1.92830 A44 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A45 1.91842 0.00000 0.00000 -0.00004 -0.00004 1.91838 A46 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91297 A47 1.91292 0.00000 0.00000 0.00005 0.00005 1.91297 A48 1.87202 -0.00001 0.00000 -0.00003 -0.00003 1.87199 A49 1.84822 0.00000 0.00000 -0.00003 -0.00003 1.84819 A50 1.84821 0.00001 0.00000 -0.00001 -0.00001 1.84820 D1 -2.98784 0.00000 0.00000 -0.00004 -0.00004 -2.98788 D2 0.58321 0.00000 0.00000 -0.00003 -0.00003 0.58319 D3 -1.15157 0.00000 0.00000 -0.00009 -0.00009 -1.15166 D4 -0.09432 0.00000 0.00000 0.00009 0.00009 -0.09422 D5 -2.80645 0.00000 0.00000 0.00011 0.00011 -2.80634 D6 1.74196 0.00000 0.00000 0.00004 0.00004 1.74200 D7 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00001 D8 2.89432 0.00000 0.00000 0.00015 0.00015 2.89448 D9 -2.89455 0.00000 0.00000 0.00007 0.00007 -2.89448 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 -2.72799 0.00000 0.00000 -0.00038 -0.00038 -2.72838 D12 1.55598 0.00000 0.00000 -0.00038 -0.00038 1.55560 D13 -0.55220 0.00000 0.00000 -0.00036 -0.00036 -0.55256 D14 0.83077 0.00000 0.00000 -0.00039 -0.00039 0.83039 D15 -1.16844 0.00000 0.00000 -0.00038 -0.00038 -1.16882 D16 3.00657 0.00000 0.00000 -0.00036 -0.00036 3.00620 D17 -0.96268 0.00000 0.00000 -0.00039 -0.00039 -0.96307 D18 -2.96190 0.00000 0.00000 -0.00038 -0.00038 -2.96228 D19 1.21311 0.00000 0.00000 -0.00036 -0.00036 1.21275 D20 0.99642 0.00000 0.00000 -0.00014 -0.00014 0.99627 D21 -3.04366 0.00000 0.00000 -0.00009 -0.00009 -3.04375 D22 -1.00224 0.00000 0.00000 -0.00010 -0.00010 -1.00233 D23 3.11052 0.00000 0.00000 -0.00012 -0.00012 3.11040 D24 -0.92955 0.00000 0.00000 -0.00007 -0.00007 -0.92962 D25 1.11186 0.00000 0.00000 -0.00007 -0.00007 1.11179 D26 -1.12648 0.00000 0.00000 -0.00014 -0.00014 -1.12661 D27 1.11664 0.00000 0.00000 -0.00009 -0.00009 1.11655 D28 -3.12513 0.00000 0.00000 -0.00009 -0.00009 -3.12522 D29 2.98791 0.00000 0.00000 -0.00002 -0.00002 2.98789 D30 0.09422 0.00000 0.00000 0.00003 0.00003 0.09426 D31 -0.58323 0.00000 0.00000 -0.00001 -0.00001 -0.58324 D32 2.80627 0.00000 0.00000 0.00004 0.00004 2.80631 D33 1.15172 0.00000 0.00000 -0.00006 -0.00006 1.15166 D34 -1.74197 0.00000 0.00000 0.00000 0.00000 -1.74198 D35 0.55306 0.00000 0.00000 -0.00038 -0.00038 0.55269 D36 2.72893 0.00000 0.00000 -0.00043 -0.00043 2.72850 D37 -1.55503 0.00000 0.00000 -0.00044 -0.00044 -1.55547 D38 -3.00578 0.00000 0.00000 -0.00036 -0.00036 -3.00614 D39 -0.82991 0.00000 0.00000 -0.00041 -0.00041 -0.83032 D40 1.16932 0.00000 0.00000 -0.00042 -0.00042 1.16889 D41 -1.21232 0.00000 0.00000 -0.00035 -0.00035 -1.21267 D42 0.96355 0.00000 0.00000 -0.00040 -0.00040 0.96315 D43 2.96278 0.00000 0.00000 -0.00042 -0.00042 2.96236 D44 -0.99603 0.00000 0.00000 -0.00019 -0.00019 -0.99621 D45 3.04394 0.00000 0.00000 -0.00012 -0.00012 3.04382 D46 1.00255 0.00000 0.00000 -0.00016 -0.00016 1.00240 D47 -3.11016 0.00000 0.00000 -0.00018 -0.00018 -3.11034 D48 0.92981 0.00000 0.00000 -0.00012 -0.00012 0.92969 D49 -1.11158 0.00000 0.00000 -0.00015 -0.00015 -1.11173 D50 1.12679 0.00000 0.00000 -0.00013 -0.00013 1.12666 D51 -1.11643 0.00000 0.00000 -0.00006 -0.00006 -1.11650 D52 3.12537 0.00000 0.00000 -0.00010 -0.00010 3.12527 D53 -0.00059 0.00000 0.00000 0.00051 0.00051 -0.00008 D54 -2.16875 0.00000 0.00000 0.00057 0.00057 -2.16819 D55 2.09570 0.00000 0.00000 0.00058 0.00058 2.09628 D56 2.16748 0.00000 0.00000 0.00054 0.00054 2.16802 D57 -0.00068 0.00000 0.00000 0.00059 0.00059 -0.00009 D58 -2.01941 0.00000 0.00000 0.00061 0.00061 -2.01881 D59 -2.09699 0.00000 0.00000 0.00055 0.00055 -2.09645 D60 2.01803 0.00000 0.00000 0.00060 0.00060 2.01863 D61 -0.00071 0.00000 0.00000 0.00062 0.00062 -0.00009 D62 -0.00023 0.00000 0.00000 0.00020 0.00020 -0.00003 D63 -1.77043 0.00000 0.00000 0.00022 0.00022 -1.77021 D64 1.91980 0.00000 0.00000 0.00010 0.00010 1.91991 D65 1.77004 0.00000 0.00000 0.00012 0.00012 1.77016 D66 -0.00015 0.00000 0.00000 0.00014 0.00014 -0.00002 D67 -2.59310 0.00000 0.00000 0.00002 0.00002 -2.59308 D68 -1.92008 0.00000 0.00000 0.00011 0.00011 -1.91997 D69 2.59291 0.00000 0.00000 0.00013 0.00013 2.59304 D70 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D71 -2.15965 0.00000 0.00000 -0.00021 -0.00021 -2.15986 D72 -0.18526 0.00000 0.00000 -0.00017 -0.00017 -0.18543 D73 2.47222 0.00000 0.00000 -0.00020 -0.00020 2.47202 D74 2.15980 0.00000 0.00000 0.00010 0.00010 2.15990 D75 0.18532 0.00000 0.00000 0.00015 0.00015 0.18547 D76 -2.47202 0.00000 0.00000 0.00003 0.00003 -2.47199 D77 -1.78692 0.00001 0.00000 0.00033 0.00033 -1.78659 D78 2.37379 0.00000 0.00000 0.00030 0.00030 2.37409 D79 0.29824 0.00000 0.00000 0.00026 0.00026 0.29850 D80 1.78687 0.00000 0.00000 -0.00030 -0.00030 1.78658 D81 -2.37385 0.00000 0.00000 -0.00025 -0.00025 -2.37410 D82 -0.29827 0.00000 0.00000 -0.00025 -0.00025 -0.29852 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-6.779079D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5143 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2975 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3928 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1048 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0938 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4209 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5344 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1222 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7954 -DE/DX = 0.0 ! ! A4 A(1,2,6) 118.9738 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6122 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3641 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9682 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.5293 -DE/DX = 0.0 ! ! A9 A(9,2,16) 94.2478 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9766 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6061 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3636 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9695 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.5249 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.2572 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5328 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7965 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1248 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.1827 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.0133 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8236 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3146 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9902 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1919 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,12,13) 110.1849 -DE/DX = 0.0 ! ! A27 A(3,12,14) 108.0085 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9913 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1897 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3164 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.06 -DE/DX = 0.0 ! ! A32 A(3,15,18) 88.5273 -DE/DX = 0.0 ! ! A33 A(3,15,22) 102.3576 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.0721 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.943 -DE/DX = 0.0 ! ! A36 A(18,15,22) 116.632 -DE/DX = 0.0 ! ! A37 A(2,16,15) 107.0611 -DE/DX = 0.0 ! ! A38 A(2,16,19) 88.5251 -DE/DX = 0.0 ! ! A39 A(2,16,23) 102.3666 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.0668 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.943 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6336 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.4819 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.9156 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.9174 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.6052 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.6025 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.259 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8955 -DE/DX = 0.0 ! ! A50 A(16,23,17) 105.8946 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.1907 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 33.4157 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.9798 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.4039 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -160.7975 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 99.8069 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0114 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 165.8326 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.8457 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0018 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -156.3024 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 89.1511 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -31.6386 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 47.5998 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -66.9467 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 172.2635 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -55.1577 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) -169.7042 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 69.5061 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.0905 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.3886 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.4241 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 178.2196 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -53.2595 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 63.705 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -64.5423 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 63.9786 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -179.0569 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.1947 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.3985 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -33.4166 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 160.7873 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 65.9885 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -99.8076 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 31.6881 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 156.3562 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -89.0967 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -172.2183 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.5502 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 66.9969 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -69.4607 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 55.2075 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) 169.7546 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -57.0681 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) 174.4047 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 57.4421 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -178.199 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 53.2739 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -63.6887 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 64.5602 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -63.9669 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) 179.0704 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) -0.0339 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -124.2604 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.0746 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 124.1876 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0389 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.7039 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.1489 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6246 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0404 -DE/DX = 0.0 ! ! D62 D(3,15,16,2) -0.0134 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -101.4382 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) 109.9967 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 101.4161 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0088 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -148.5739 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -110.0125 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 148.5627 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0025 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) -123.7387 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) -10.6147 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 141.6479 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 123.7476 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) 10.6181 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -141.6365 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -102.3828 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 136.0081 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) 17.0879 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 102.3802 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -136.0114 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) -17.0894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196773 0.859723 -0.118426 2 6 0 -1.582899 1.520416 -1.270520 3 6 0 -1.586402 -1.211554 -1.269392 4 6 0 -1.198461 -0.550920 -0.117874 5 1 0 -0.686370 1.399221 0.674371 6 1 0 -1.447761 2.598594 -1.330367 7 1 0 -1.453948 -2.290103 -1.328475 8 1 0 -0.689330 -1.091037 0.675321 9 6 0 -2.645187 0.933975 -2.176562 10 1 0 -2.532617 1.326279 -3.195346 11 1 0 -3.622661 1.296524 -1.832605 12 6 0 -2.647476 -0.623136 -2.175550 13 1 0 -2.536754 -1.017112 -3.193884 14 1 0 -3.625783 -0.982324 -1.830427 15 6 0 0.163788 -0.540237 -2.597843 16 6 0 0.165681 0.843653 -2.598178 17 6 0 2.084509 0.149285 -1.660698 18 1 0 -0.212213 -1.191512 -3.374280 19 1 0 -0.208445 1.495501 -3.375046 20 1 0 2.936562 0.147949 -2.363903 21 1 0 2.441547 0.149059 -0.626784 22 8 0 1.270655 -0.993730 -1.884278 23 8 0 1.273739 1.294456 -1.884795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383087 0.000000 3 C 2.401400 2.731972 0.000000 4 C 1.410644 2.401420 1.383087 0.000000 5 H 1.086323 2.145007 3.377044 2.166320 0.000000 6 H 2.134354 1.088261 3.813157 3.384040 2.457068 7 H 3.384045 3.813140 1.088257 2.134382 4.267515 8 H 2.166332 3.377047 2.145034 1.086323 2.490260 9 C 2.517805 1.514359 2.558764 2.921665 3.490164 10 H 3.386679 2.155136 3.323435 3.843785 4.288200 11 H 3.002355 2.127603 3.279331 3.497155 3.862289 12 C 2.921501 2.558753 1.514342 2.517715 4.007233 13 H 3.844022 3.323886 2.155144 3.386769 4.921990 14 H 3.496309 3.278807 2.127529 3.001806 4.537171 15 C 3.155713 3.009816 2.297523 2.829502 3.897647 16 C 2.829437 2.297437 3.009875 3.155571 3.426986 17 C 3.694609 3.934733 3.934539 3.694386 3.833101 18 H 3.972092 3.695828 2.513832 3.462257 4.829939 19 H 3.462164 2.513717 3.696037 3.972044 4.078660 20 H 4.757441 4.848162 4.848031 4.757255 4.891056 21 H 3.741770 4.300137 4.299836 3.741473 3.611063 22 O 3.555520 3.852324 2.930581 3.068028 4.012836 23 O 3.067977 2.930661 3.852170 3.555164 3.225265 6 7 8 9 10 6 H 0.000000 7 H 4.888701 0.000000 8 H 4.267478 2.457152 0.000000 9 C 2.218295 3.540195 4.007404 0.000000 10 H 2.504764 4.210339 4.921706 1.097495 0.000000 11 H 2.584148 4.221535 4.538123 1.097818 1.745321 12 C 3.540225 2.218293 3.490090 1.557113 2.203043 13 H 4.210930 2.504541 4.288262 2.203052 2.343395 14 H 4.220997 2.584397 3.861780 2.180270 2.896147 15 C 3.749112 2.700073 3.427068 3.200175 3.333390 16 C 2.700066 3.749102 3.897418 2.843747 2.805414 17 C 4.311051 4.310645 3.832697 4.822021 5.005828 18 H 4.479851 2.633273 4.078849 3.445517 3.428639 19 H 2.633141 4.480014 4.829793 2.772974 2.337242 20 H 5.127976 5.127648 4.890712 5.639934 5.656118 21 H 4.649942 4.649383 3.610500 5.375199 5.720635 22 O 4.538875 3.068054 3.225299 4.374391 4.643944 23 O 3.068342 4.538593 4.012282 3.946271 4.025779 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.895719 1.097489 0.000000 14 H 2.278851 1.097821 1.745340 0.000000 15 C 4.277438 2.844012 2.806350 3.891685 0.000000 16 C 3.891366 3.200615 3.334736 4.277713 1.383891 17 C 5.823873 4.822176 5.006717 5.823811 2.245629 18 H 4.494246 2.773177 2.338044 3.752293 1.080921 19 H 3.751744 3.446198 3.430315 4.494848 2.210618 20 H 6.680187 5.640170 5.657156 6.680305 2.866462 21 H 6.288505 5.375231 5.721314 6.288185 3.090046 22 O 5.403006 3.946381 4.026410 4.896747 1.392833 23 O 4.896678 4.374656 4.645095 5.402962 2.259762 16 17 18 19 20 16 C 0.000000 17 C 2.245644 0.000000 18 H 2.210664 3.163706 0.000000 19 H 1.080925 3.163689 2.687016 0.000000 20 H 2.866473 1.104759 3.567884 3.567825 0.000000 21 H 3.090052 1.093825 4.048247 4.048247 1.806273 22 O 2.259778 1.420855 2.111426 3.256746 2.075745 23 O 1.392814 1.420910 3.256786 2.111430 2.075813 21 22 23 21 H 0.000000 22 O 2.063552 0.000000 23 O 2.063565 2.288188 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 -0.813456 0.705397 1.466505 2 6 0 -1.101443 1.365991 0.285993 3 6 0 -1.101307 -1.365981 0.286142 4 6 0 -0.813262 -0.705247 1.466562 5 1 0 -0.372821 1.245289 2.299844 6 1 0 -0.963187 2.444370 0.238083 7 1 0 -0.962852 -2.444331 0.238230 8 1 0 -0.372458 -1.244971 2.299921 9 6 0 -2.082314 0.778459 -0.706973 10 1 0 -1.884332 1.171284 -1.712452 11 1 0 -3.085916 1.139577 -0.447012 12 6 0 -2.082558 -0.778653 -0.706544 13 1 0 -1.885386 -1.172111 -1.711927 14 1 0 -3.086106 -1.139274 -0.445672 15 6 0 0.754267 -0.691844 -0.889018 16 6 0 0.754296 0.692047 -0.888848 17 6 0 2.587704 -0.000096 0.207724 18 1 0 0.446316 -1.343339 -1.694692 19 1 0 0.446474 1.343676 -1.694469 20 1 0 3.496294 -0.000038 -0.420732 21 1 0 2.855824 -0.000220 1.268179 22 8 0 1.797286 -1.144116 -0.084317 23 8 0 1.797286 1.144072 -0.084003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546668 0.9995535 0.9278077 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16866 -19.16865 -10.28695 -10.23783 -10.23723 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00663 -0.83109 -0.76123 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60761 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37932 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32865 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19091 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11971 0.13048 0.13363 0.14440 0.15433 Alpha virt. eigenvalues -- 0.16933 0.17141 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21184 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32652 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47945 0.48360 0.50195 0.52860 Alpha virt. eigenvalues -- 0.53148 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61711 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68526 0.71908 0.73180 0.73729 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80005 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83237 0.83401 0.84290 0.84680 0.86686 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88317 0.88585 0.90384 Alpha virt. eigenvalues -- 0.93418 0.93754 0.96258 0.97253 1.00720 Alpha virt. eigenvalues -- 1.03543 1.05390 1.10861 1.10927 1.12780 Alpha virt. eigenvalues -- 1.13928 1.17508 1.18894 1.24359 1.26859 Alpha virt. eigenvalues -- 1.29161 1.29976 1.35116 1.35531 1.39205 Alpha virt. eigenvalues -- 1.41893 1.43950 1.46727 1.52495 1.53455 Alpha virt. eigenvalues -- 1.58712 1.61226 1.63181 1.67228 1.69164 Alpha virt. eigenvalues -- 1.69288 1.72602 1.75012 1.82866 1.84218 Alpha virt. eigenvalues -- 1.84840 1.87499 1.87889 1.89304 1.89464 Alpha virt. eigenvalues -- 1.92900 1.92917 1.94406 1.94932 1.96431 Alpha virt. eigenvalues -- 1.97909 2.00677 2.00980 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05555 2.08377 2.10161 2.14052 2.17037 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27701 Alpha virt. eigenvalues -- 2.29991 2.32021 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41930 2.42925 2.45240 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48472 2.49921 2.53074 2.54299 Alpha virt. eigenvalues -- 2.55435 2.55599 2.58406 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61310 2.62665 2.65627 2.70683 2.73186 Alpha virt. eigenvalues -- 2.74073 2.74502 2.76873 2.77477 2.77827 Alpha virt. eigenvalues -- 2.78799 2.85033 2.86849 2.89116 2.92685 Alpha virt. eigenvalues -- 2.96296 2.98241 3.05993 3.08744 3.13858 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41618 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64617 3.76094 4.06093 4.19342 Alpha virt. eigenvalues -- 4.25302 4.38481 4.40764 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818151 0.559892 -0.045038 0.515915 0.376923 -0.037075 2 C 0.559892 4.967466 -0.024127 -0.045030 -0.047152 0.372388 3 C -0.045038 -0.024127 4.967486 0.559877 0.005746 0.000183 4 C 0.515915 -0.045030 0.559877 4.818192 -0.048277 0.007073 5 H 0.376923 -0.047152 0.005746 -0.048277 0.643533 -0.008521 6 H -0.037075 0.372388 0.000183 0.007073 -0.008521 0.641152 7 H 0.007073 0.000183 0.372390 -0.037076 -0.000153 -0.000004 8 H -0.048276 0.005744 -0.047155 0.376926 -0.007616 -0.000153 9 C -0.029269 0.370085 -0.037156 -0.028534 0.005448 -0.051643 10 H 0.003700 -0.037328 0.001757 0.000903 -0.000195 -0.001707 11 H -0.005948 -0.035067 0.002366 0.001866 -0.000057 -0.000866 12 C -0.028522 -0.037167 0.370075 -0.029270 -0.000059 0.005274 13 H 0.000901 0.001763 -0.037307 0.003703 0.000016 -0.000169 14 H 0.001870 0.002360 -0.035083 -0.005960 -0.000002 -0.000116 15 C -0.027201 -0.006198 0.111972 -0.014375 0.000268 0.001023 16 C -0.014385 0.111990 -0.006192 -0.027202 -0.000075 -0.008894 17 C 0.002102 0.001016 0.001017 0.002103 0.000110 -0.000071 18 H 0.001154 0.001522 -0.024661 -0.000235 0.000012 -0.000047 19 H -0.000234 -0.024671 0.001522 0.001155 -0.000106 -0.000276 20 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000000 21 H -0.000031 0.000222 0.000222 -0.000030 0.000092 0.000004 22 O 0.002489 -0.000026 -0.020554 0.001432 -0.000014 -0.000014 23 O 0.001434 -0.020553 -0.000028 0.002492 0.000500 0.000674 7 8 9 10 11 12 1 C 0.007073 -0.048276 -0.029269 0.003700 -0.005948 -0.028522 2 C 0.000183 0.005744 0.370085 -0.037328 -0.035067 -0.037167 3 C 0.372390 -0.047155 -0.037156 0.001757 0.002366 0.370075 4 C -0.037076 0.376926 -0.028534 0.000903 0.001866 -0.029270 5 H -0.000153 -0.007616 0.005448 -0.000195 -0.000057 -0.000059 6 H -0.000004 -0.000153 -0.051643 -0.001707 -0.000866 0.005274 7 H 0.641148 -0.008519 0.005274 -0.000169 -0.000116 -0.051642 8 H -0.008519 0.643530 -0.000059 0.000016 -0.000001 0.005447 9 C 0.005274 -0.000059 4.967748 0.365175 0.378309 0.332939 10 H -0.000169 0.000016 0.365175 0.660599 -0.043612 -0.029228 11 H -0.000116 -0.000001 0.378309 -0.043612 0.635987 -0.035253 12 C -0.051642 0.005447 0.332939 -0.029228 -0.035253 4.967721 13 H -0.001716 -0.000195 -0.029229 -0.012933 0.004887 0.365192 14 H -0.000860 -0.000057 -0.035261 0.004892 -0.012370 0.378318 15 C -0.008895 -0.000074 -0.008330 0.000506 0.000407 -0.016306 16 C 0.001023 0.000268 -0.016308 -0.005772 0.002053 -0.008329 17 C -0.000071 0.000110 0.000009 -0.000011 0.000000 0.000009 18 H -0.000276 -0.000106 0.000206 -0.000489 0.000013 -0.002761 19 H -0.000047 0.000012 -0.002772 0.007400 -0.000262 0.000207 20 H 0.000000 0.000002 0.000003 0.000001 0.000000 0.000003 21 H 0.000004 0.000092 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000675 0.000500 0.000181 -0.000005 -0.000001 0.000340 23 O -0.000014 -0.000014 0.000339 0.000147 -0.000026 0.000182 13 14 15 16 17 18 1 C 0.000901 0.001870 -0.027201 -0.014385 0.002102 0.001154 2 C 0.001763 0.002360 -0.006198 0.111990 0.001016 0.001522 3 C -0.037307 -0.035083 0.111972 -0.006192 0.001017 -0.024661 4 C 0.003703 -0.005960 -0.014375 -0.027202 0.002103 -0.000235 5 H 0.000016 -0.000002 0.000268 -0.000075 0.000110 0.000012 6 H -0.000169 -0.000116 0.001023 -0.008894 -0.000071 -0.000047 7 H -0.001716 -0.000860 -0.008895 0.001023 -0.000071 -0.000276 8 H -0.000195 -0.000057 -0.000074 0.000268 0.000110 -0.000106 9 C -0.029229 -0.035261 -0.008330 -0.016308 0.000009 0.000206 10 H -0.012933 0.004892 0.000506 -0.005772 -0.000011 -0.000489 11 H 0.004887 -0.012370 0.000407 0.002053 0.000000 0.000013 12 C 0.365192 0.378318 -0.016306 -0.008329 0.000009 -0.002761 13 H 0.660548 -0.043605 -0.005759 0.000505 -0.000011 0.007387 14 H -0.043605 0.635981 0.002052 0.000406 0.000000 -0.000261 15 C -0.005759 0.002052 4.863843 0.509252 -0.060598 0.375800 16 C 0.000505 0.000406 0.509252 4.863838 -0.060597 -0.044827 17 C -0.000011 0.000000 -0.060598 -0.060597 4.533637 0.005299 18 H 0.007387 -0.000261 0.375800 -0.044827 0.005299 0.596125 19 H -0.000487 0.000013 -0.044833 0.375791 0.005299 -0.000350 20 H 0.000001 0.000000 0.004742 0.004742 0.354456 0.000717 21 H -0.000001 0.000000 0.004913 0.004913 0.379869 -0.000319 22 O 0.000146 -0.000026 0.229513 -0.041708 0.265493 -0.033543 23 O -0.000005 -0.000001 -0.041707 0.229506 0.265480 0.002105 19 20 21 22 23 1 C -0.000234 0.000171 -0.000031 0.002489 0.001434 2 C -0.024671 -0.000104 0.000222 -0.000026 -0.020553 3 C 0.001522 -0.000104 0.000222 -0.020554 -0.000028 4 C 0.001155 0.000171 -0.000030 0.001432 0.002492 5 H -0.000106 0.000002 0.000092 -0.000014 0.000500 6 H -0.000276 0.000000 0.000004 -0.000014 0.000674 7 H -0.000047 0.000000 0.000004 0.000675 -0.000014 8 H 0.000012 0.000002 0.000092 0.000500 -0.000014 9 C -0.002772 0.000003 -0.000003 0.000181 0.000339 10 H 0.007400 0.000001 -0.000001 -0.000005 0.000147 11 H -0.000262 0.000000 0.000000 -0.000001 -0.000026 12 C 0.000207 0.000003 -0.000003 0.000340 0.000182 13 H -0.000487 0.000001 -0.000001 0.000146 -0.000005 14 H 0.000013 0.000000 0.000000 -0.000026 -0.000001 15 C -0.044833 0.004742 0.004913 0.229513 -0.041707 16 C 0.375791 0.004742 0.004913 -0.041708 0.229506 17 C 0.005299 0.354456 0.379869 0.265493 0.265480 18 H -0.000350 0.000717 -0.000319 -0.033543 0.002105 19 H 0.596142 0.000717 -0.000319 0.002105 -0.033540 20 H 0.000717 0.717072 -0.069617 -0.049990 -0.049981 21 H -0.000319 -0.069617 0.635478 -0.033622 -0.033619 22 O 0.002105 -0.049990 -0.033622 8.217327 -0.045886 23 O -0.033540 -0.049981 -0.033619 -0.045886 8.217348 Mulliken charges: 1 1 C -0.055796 2 C -0.117208 3 C -0.117208 4 C -0.055817 5 H 0.079578 6 H 0.081783 7 H 0.081786 8 H 0.079578 9 C -0.187152 10 H 0.086354 11 H 0.107689 12 C -0.187166 13 H 0.086367 14 H 0.107708 15 C 0.129985 16 C 0.130000 17 C 0.305348 18 H 0.117535 19 H 0.117534 20 H 0.086997 21 H 0.111754 22 O -0.494813 23 O -0.494835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023782 2 C -0.035424 3 C -0.035422 4 C 0.023761 9 C 0.006891 12 C 0.006908 15 C 0.247520 16 C 0.247534 17 C 0.504099 22 O -0.494813 23 O -0.494835 Electronic spatial extent (au): = 1484.4989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= -0.0001 Z= -1.0820 Tot= 1.0903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4525 YY= -66.3479 ZZ= -62.1797 XY= -0.0004 XZ= 2.8330 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5409 YY= -2.3545 ZZ= 1.8137 XY= -0.0004 XZ= 2.8330 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8705 YYY= 0.0012 ZZZ= -0.9584 XYY= -4.1253 XXY= -0.0011 XXZ= 0.4510 XZZ= 10.9237 YZZ= -0.0010 YYZ= -2.7883 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8074 YYYY= -453.9260 ZZZZ= -375.3154 XXXY= -0.0067 XXXZ= 18.8745 YYYX= -0.0018 YYYZ= 0.0016 ZZZX= 10.4143 ZZZY= 0.0062 XXYY= -281.2455 XXZZ= -254.8899 YYZZ= -134.6258 XXYZ= -0.0049 YYXZ= 1.2671 ZZXY= 0.0005 N-N= 6.492896081806D+02 E-N=-2.463735721031D+03 KE= 4.958947182527D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d,p)|C9H12O2|SJ1815|05 -Feb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.196772 9475,0.8597229208,-0.1184255583|C,-1.5828991209,1.5204159878,-1.270519 7325|C,-1.5864024762,-1.2115538461,-1.2693922461|C,-1.1984609337,-0.55 0919728,-0.1178739815|H,-0.6863702935,1.3992214973,0.6743714734|H,-1.4 477605148,2.5985936495,-1.3303670158|H,-1.4539477431,-2.2901027191,-1. 3284751127|H,-0.6893303671,-1.0910365945,0.6753210207|C,-2.645187327,0 .9339746335,-2.1765623044|H,-2.5326165336,1.3262793457,-3.1953463377|H ,-3.6226608754,1.2965239238,-1.8326046348|C,-2.6474755184,-0.623135969 6,-2.1755496285|H,-2.5367537255,-1.0171115581,-3.1938844688|H,-3.62578 26636,-0.9823241077,-1.8304267991|C,0.1637878892,-0.5402370784,-2.5978 428046|C,0.1656810713,0.8436530286,-2.5981783918|C,2.084509214,0.14928 48189,-1.6606979609|H,-0.2122126474,-1.1915123465,-3.3742803327|H,-0.2 084451055,1.4955005353,-3.3750460441|H,2.9365615928,0.1479488558,-2.36 3902917|H,2.4415468245,0.1490590546,-0.6267843672|O,1.2706545645,-0.99 37298797,-1.8842779904|O,1.2737388868,1.2944556163,-1.8847950451||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=6.707e-009|RMSF=4. 839e-006|Dipole=-0.0887574,-0.0000583,-0.4196928|Quadrupole=0.7646661, -1.7505163,0.9858502,-0.0029128,2.155918,-0.0021879|PG=C01 [X(C9H12O2) ]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 1 hours 26 minutes 42.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 12:26:25 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1967729475,0.8597229208,-0.1184255583 C,0,-1.5828991209,1.5204159878,-1.2705197325 C,0,-1.5864024762,-1.2115538461,-1.2693922461 C,0,-1.1984609337,-0.550919728,-0.1178739815 H,0,-0.6863702935,1.3992214973,0.6743714734 H,0,-1.4477605148,2.5985936495,-1.3303670158 H,0,-1.4539477431,-2.2901027191,-1.3284751127 H,0,-0.6893303671,-1.0910365945,0.6753210207 C,0,-2.645187327,0.9339746335,-2.1765623044 H,0,-2.5326165336,1.3262793457,-3.1953463377 H,0,-3.6226608754,1.2965239238,-1.8326046348 C,0,-2.6474755184,-0.6231359696,-2.1755496285 H,0,-2.5367537255,-1.0171115581,-3.1938844688 H,0,-3.6257826636,-0.9823241077,-1.8304267991 C,0,0.1637878892,-0.5402370784,-2.5978428046 C,0,0.1656810713,0.8436530286,-2.5981783918 C,0,2.084509214,0.1492848189,-1.6606979609 H,0,-0.2122126474,-1.1915123465,-3.3742803327 H,0,-0.2084451055,1.4955005353,-3.3750460441 H,0,2.9365615928,0.1479488558,-2.363902917 H,0,2.4415468245,0.1490590546,-0.6267843672 O,0,1.2706545645,-0.9937298797,-1.8842779904 O,0,1.2737388868,1.2944556163,-1.8847950451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5143 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2975 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0975 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3839 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.1048 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0938 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4209 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4209 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5344 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1222 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7954 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.9738 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.6122 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.3641 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.9682 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 99.5293 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 94.2478 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9766 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.6061 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3636 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.9695 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 99.5249 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 94.2572 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5328 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7965 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1248 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.1827 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.0133 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8236 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3146 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9902 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1919 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8253 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 110.1849 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 108.0085 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9913 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1897 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3164 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.06 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 88.5273 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 102.3576 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 127.0721 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 108.943 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 116.632 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 107.0611 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 88.5251 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 102.3666 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 127.0668 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 108.943 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.6336 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.4819 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.9156 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.9174 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.6052 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.6025 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.259 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8955 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 105.8946 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.1907 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 33.4157 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -65.9798 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -5.4039 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -160.7975 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 99.8069 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0114 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 165.8326 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.8457 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0018 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -156.3024 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 89.1511 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -31.6386 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 47.5998 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -66.9467 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) 172.2635 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -55.1577 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -169.7042 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 69.5061 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.0905 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -174.3886 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.4241 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 178.2196 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -53.2595 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 63.705 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -64.5423 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 63.9786 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -179.0569 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.1947 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 5.3985 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -33.4166 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 160.7873 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 65.9885 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -99.8076 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 31.6881 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 156.3562 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -89.0967 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -172.2183 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -47.5502 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 66.9969 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -69.4607 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 55.2075 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 169.7546 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -57.0681 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) 174.4047 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 57.4421 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -178.199 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 53.2739 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -63.6887 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 64.5602 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -63.9669 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) 179.0704 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -0.0339 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -124.2604 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 120.0746 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 124.1876 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0389 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.7039 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -120.1489 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.6246 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0404 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,2) -0.0134 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -101.4382 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) 109.9967 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 101.4161 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0088 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -148.5739 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -110.0125 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 148.5627 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0025 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) -123.7387 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) -10.6147 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 141.6479 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 123.7476 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) 10.6181 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -141.6365 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -102.3828 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 136.0081 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) 17.0879 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 102.3802 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -136.0114 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) -17.0894 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 -1.196773 0.859723 -0.118426 2 6 0 -1.582899 1.520416 -1.270520 3 6 0 -1.586402 -1.211554 -1.269392 4 6 0 -1.198461 -0.550920 -0.117874 5 1 0 -0.686370 1.399221 0.674371 6 1 0 -1.447761 2.598594 -1.330367 7 1 0 -1.453948 -2.290103 -1.328475 8 1 0 -0.689330 -1.091037 0.675321 9 6 0 -2.645187 0.933975 -2.176562 10 1 0 -2.532617 1.326279 -3.195346 11 1 0 -3.622661 1.296524 -1.832605 12 6 0 -2.647476 -0.623136 -2.175550 13 1 0 -2.536754 -1.017112 -3.193884 14 1 0 -3.625783 -0.982324 -1.830427 15 6 0 0.163788 -0.540237 -2.597843 16 6 0 0.165681 0.843653 -2.598178 17 6 0 2.084509 0.149285 -1.660698 18 1 0 -0.212213 -1.191512 -3.374280 19 1 0 -0.208445 1.495501 -3.375046 20 1 0 2.936562 0.147949 -2.363903 21 1 0 2.441547 0.149059 -0.626784 22 8 0 1.270655 -0.993730 -1.884278 23 8 0 1.273739 1.294456 -1.884795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383087 0.000000 3 C 2.401400 2.731972 0.000000 4 C 1.410644 2.401420 1.383087 0.000000 5 H 1.086323 2.145007 3.377044 2.166320 0.000000 6 H 2.134354 1.088261 3.813157 3.384040 2.457068 7 H 3.384045 3.813140 1.088257 2.134382 4.267515 8 H 2.166332 3.377047 2.145034 1.086323 2.490260 9 C 2.517805 1.514359 2.558764 2.921665 3.490164 10 H 3.386679 2.155136 3.323435 3.843785 4.288200 11 H 3.002355 2.127603 3.279331 3.497155 3.862289 12 C 2.921501 2.558753 1.514342 2.517715 4.007233 13 H 3.844022 3.323886 2.155144 3.386769 4.921990 14 H 3.496309 3.278807 2.127529 3.001806 4.537171 15 C 3.155713 3.009816 2.297523 2.829502 3.897647 16 C 2.829437 2.297437 3.009875 3.155571 3.426986 17 C 3.694609 3.934733 3.934539 3.694386 3.833101 18 H 3.972092 3.695828 2.513832 3.462257 4.829939 19 H 3.462164 2.513717 3.696037 3.972044 4.078660 20 H 4.757441 4.848162 4.848031 4.757255 4.891056 21 H 3.741770 4.300137 4.299836 3.741473 3.611063 22 O 3.555520 3.852324 2.930581 3.068028 4.012836 23 O 3.067977 2.930661 3.852170 3.555164 3.225265 6 7 8 9 10 6 H 0.000000 7 H 4.888701 0.000000 8 H 4.267478 2.457152 0.000000 9 C 2.218295 3.540195 4.007404 0.000000 10 H 2.504764 4.210339 4.921706 1.097495 0.000000 11 H 2.584148 4.221535 4.538123 1.097818 1.745321 12 C 3.540225 2.218293 3.490090 1.557113 2.203043 13 H 4.210930 2.504541 4.288262 2.203052 2.343395 14 H 4.220997 2.584397 3.861780 2.180270 2.896147 15 C 3.749112 2.700073 3.427068 3.200175 3.333390 16 C 2.700066 3.749102 3.897418 2.843747 2.805414 17 C 4.311051 4.310645 3.832697 4.822021 5.005828 18 H 4.479851 2.633273 4.078849 3.445517 3.428639 19 H 2.633141 4.480014 4.829793 2.772974 2.337242 20 H 5.127976 5.127648 4.890712 5.639934 5.656118 21 H 4.649942 4.649383 3.610500 5.375199 5.720635 22 O 4.538875 3.068054 3.225299 4.374391 4.643944 23 O 3.068342 4.538593 4.012282 3.946271 4.025779 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.895719 1.097489 0.000000 14 H 2.278851 1.097821 1.745340 0.000000 15 C 4.277438 2.844012 2.806350 3.891685 0.000000 16 C 3.891366 3.200615 3.334736 4.277713 1.383891 17 C 5.823873 4.822176 5.006717 5.823811 2.245629 18 H 4.494246 2.773177 2.338044 3.752293 1.080921 19 H 3.751744 3.446198 3.430315 4.494848 2.210618 20 H 6.680187 5.640170 5.657156 6.680305 2.866462 21 H 6.288505 5.375231 5.721314 6.288185 3.090046 22 O 5.403006 3.946381 4.026410 4.896747 1.392833 23 O 4.896678 4.374656 4.645095 5.402962 2.259762 16 17 18 19 20 16 C 0.000000 17 C 2.245644 0.000000 18 H 2.210664 3.163706 0.000000 19 H 1.080925 3.163689 2.687016 0.000000 20 H 2.866473 1.104759 3.567884 3.567825 0.000000 21 H 3.090052 1.093825 4.048247 4.048247 1.806273 22 O 2.259778 1.420855 2.111426 3.256746 2.075745 23 O 1.392814 1.420910 3.256786 2.111430 2.075813 21 22 23 21 H 0.000000 22 O 2.063552 0.000000 23 O 2.063565 2.288188 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 -0.813456 0.705397 1.466505 2 6 0 -1.101443 1.365991 0.285993 3 6 0 -1.101307 -1.365981 0.286142 4 6 0 -0.813262 -0.705247 1.466562 5 1 0 -0.372821 1.245289 2.299844 6 1 0 -0.963187 2.444370 0.238083 7 1 0 -0.962852 -2.444331 0.238230 8 1 0 -0.372458 -1.244971 2.299921 9 6 0 -2.082314 0.778459 -0.706973 10 1 0 -1.884332 1.171284 -1.712452 11 1 0 -3.085916 1.139577 -0.447012 12 6 0 -2.082558 -0.778653 -0.706544 13 1 0 -1.885386 -1.172111 -1.711927 14 1 0 -3.086106 -1.139274 -0.445672 15 6 0 0.754267 -0.691844 -0.889018 16 6 0 0.754296 0.692047 -0.888848 17 6 0 2.587704 -0.000096 0.207724 18 1 0 0.446316 -1.343339 -1.694692 19 1 0 0.446474 1.343676 -1.694469 20 1 0 3.496294 -0.000038 -0.420732 21 1 0 2.855824 -0.000220 1.268179 22 8 0 1.797286 -1.144116 -0.084317 23 8 0 1.797286 1.144072 -0.084003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546668 0.9995535 0.9278077 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2896081806 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS.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=329173426. 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) = -500.508383898 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.76D-13 1.11D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16866 -19.16865 -10.28695 -10.23783 -10.23723 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00663 -0.83109 -0.76123 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60761 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37932 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32865 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19091 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11971 0.13048 0.13363 0.14440 0.15433 Alpha virt. eigenvalues -- 0.16933 0.17141 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21184 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32652 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47945 0.48360 0.50195 0.52860 Alpha virt. eigenvalues -- 0.53148 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61711 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68526 0.71908 0.73180 0.73729 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80005 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83237 0.83401 0.84290 0.84680 0.86686 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88317 0.88585 0.90384 Alpha virt. eigenvalues -- 0.93418 0.93754 0.96258 0.97253 1.00720 Alpha virt. eigenvalues -- 1.03543 1.05390 1.10861 1.10927 1.12780 Alpha virt. eigenvalues -- 1.13928 1.17508 1.18894 1.24359 1.26859 Alpha virt. eigenvalues -- 1.29161 1.29976 1.35116 1.35531 1.39205 Alpha virt. eigenvalues -- 1.41893 1.43950 1.46727 1.52495 1.53455 Alpha virt. eigenvalues -- 1.58712 1.61226 1.63181 1.67228 1.69164 Alpha virt. eigenvalues -- 1.69288 1.72602 1.75012 1.82866 1.84218 Alpha virt. eigenvalues -- 1.84840 1.87499 1.87889 1.89304 1.89464 Alpha virt. eigenvalues -- 1.92900 1.92917 1.94406 1.94932 1.96431 Alpha virt. eigenvalues -- 1.97909 2.00677 2.00980 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05555 2.08377 2.10161 2.14052 2.17037 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27701 Alpha virt. eigenvalues -- 2.29991 2.32021 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41930 2.42925 2.45240 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48472 2.49921 2.53074 2.54299 Alpha virt. eigenvalues -- 2.55435 2.55599 2.58406 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61310 2.62665 2.65627 2.70683 2.73186 Alpha virt. eigenvalues -- 2.74073 2.74502 2.76873 2.77477 2.77827 Alpha virt. eigenvalues -- 2.78799 2.85033 2.86849 2.89116 2.92685 Alpha virt. eigenvalues -- 2.96296 2.98241 3.05993 3.08744 3.13858 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41618 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64617 3.76094 4.06093 4.19342 Alpha virt. eigenvalues -- 4.25302 4.38481 4.40764 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818151 0.559892 -0.045038 0.515914 0.376923 -0.037075 2 C 0.559892 4.967464 -0.024127 -0.045030 -0.047152 0.372388 3 C -0.045038 -0.024127 4.967487 0.559877 0.005746 0.000183 4 C 0.515914 -0.045030 0.559877 4.818193 -0.048277 0.007073 5 H 0.376923 -0.047152 0.005746 -0.048277 0.643533 -0.008521 6 H -0.037075 0.372388 0.000183 0.007073 -0.008521 0.641152 7 H 0.007073 0.000183 0.372390 -0.037076 -0.000153 -0.000004 8 H -0.048276 0.005744 -0.047155 0.376926 -0.007616 -0.000153 9 C -0.029269 0.370085 -0.037156 -0.028534 0.005448 -0.051643 10 H 0.003700 -0.037328 0.001757 0.000903 -0.000195 -0.001707 11 H -0.005948 -0.035067 0.002366 0.001866 -0.000057 -0.000866 12 C -0.028522 -0.037167 0.370075 -0.029270 -0.000059 0.005274 13 H 0.000901 0.001763 -0.037307 0.003703 0.000016 -0.000169 14 H 0.001870 0.002360 -0.035083 -0.005960 -0.000002 -0.000116 15 C -0.027201 -0.006198 0.111972 -0.014375 0.000268 0.001023 16 C -0.014385 0.111990 -0.006192 -0.027202 -0.000075 -0.008894 17 C 0.002102 0.001016 0.001017 0.002103 0.000110 -0.000071 18 H 0.001154 0.001522 -0.024661 -0.000235 0.000012 -0.000047 19 H -0.000234 -0.024671 0.001522 0.001155 -0.000106 -0.000276 20 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000000 21 H -0.000031 0.000222 0.000222 -0.000030 0.000092 0.000004 22 O 0.002489 -0.000026 -0.020554 0.001432 -0.000014 -0.000014 23 O 0.001434 -0.020553 -0.000028 0.002492 0.000500 0.000674 7 8 9 10 11 12 1 C 0.007073 -0.048276 -0.029269 0.003700 -0.005948 -0.028522 2 C 0.000183 0.005744 0.370085 -0.037328 -0.035067 -0.037167 3 C 0.372390 -0.047155 -0.037156 0.001757 0.002366 0.370075 4 C -0.037076 0.376926 -0.028534 0.000903 0.001866 -0.029270 5 H -0.000153 -0.007616 0.005448 -0.000195 -0.000057 -0.000059 6 H -0.000004 -0.000153 -0.051643 -0.001707 -0.000866 0.005274 7 H 0.641148 -0.008519 0.005274 -0.000169 -0.000116 -0.051641 8 H -0.008519 0.643530 -0.000059 0.000016 -0.000001 0.005447 9 C 0.005274 -0.000059 4.967748 0.365175 0.378309 0.332939 10 H -0.000169 0.000016 0.365175 0.660599 -0.043612 -0.029228 11 H -0.000116 -0.000001 0.378309 -0.043612 0.635987 -0.035253 12 C -0.051641 0.005447 0.332939 -0.029228 -0.035253 4.967721 13 H -0.001716 -0.000195 -0.029229 -0.012933 0.004887 0.365192 14 H -0.000860 -0.000057 -0.035261 0.004892 -0.012370 0.378318 15 C -0.008895 -0.000074 -0.008330 0.000506 0.000407 -0.016306 16 C 0.001023 0.000268 -0.016308 -0.005772 0.002053 -0.008329 17 C -0.000071 0.000110 0.000009 -0.000011 0.000000 0.000009 18 H -0.000276 -0.000106 0.000206 -0.000489 0.000013 -0.002761 19 H -0.000047 0.000012 -0.002772 0.007400 -0.000262 0.000207 20 H 0.000000 0.000002 0.000003 0.000001 0.000000 0.000003 21 H 0.000004 0.000092 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000675 0.000500 0.000181 -0.000005 -0.000001 0.000340 23 O -0.000014 -0.000014 0.000339 0.000147 -0.000026 0.000182 13 14 15 16 17 18 1 C 0.000901 0.001870 -0.027201 -0.014385 0.002102 0.001154 2 C 0.001763 0.002360 -0.006198 0.111990 0.001016 0.001522 3 C -0.037307 -0.035083 0.111972 -0.006192 0.001017 -0.024661 4 C 0.003703 -0.005960 -0.014375 -0.027202 0.002103 -0.000235 5 H 0.000016 -0.000002 0.000268 -0.000075 0.000110 0.000012 6 H -0.000169 -0.000116 0.001023 -0.008894 -0.000071 -0.000047 7 H -0.001716 -0.000860 -0.008895 0.001023 -0.000071 -0.000276 8 H -0.000195 -0.000057 -0.000074 0.000268 0.000110 -0.000106 9 C -0.029229 -0.035261 -0.008330 -0.016308 0.000009 0.000206 10 H -0.012933 0.004892 0.000506 -0.005772 -0.000011 -0.000489 11 H 0.004887 -0.012370 0.000407 0.002053 0.000000 0.000013 12 C 0.365192 0.378318 -0.016306 -0.008329 0.000009 -0.002761 13 H 0.660548 -0.043605 -0.005759 0.000505 -0.000011 0.007387 14 H -0.043605 0.635981 0.002052 0.000406 0.000000 -0.000261 15 C -0.005759 0.002052 4.863844 0.509252 -0.060598 0.375800 16 C 0.000505 0.000406 0.509252 4.863837 -0.060597 -0.044827 17 C -0.000011 0.000000 -0.060598 -0.060597 4.533638 0.005299 18 H 0.007387 -0.000261 0.375800 -0.044827 0.005299 0.596125 19 H -0.000487 0.000013 -0.044833 0.375791 0.005299 -0.000350 20 H 0.000001 0.000000 0.004742 0.004741 0.354456 0.000717 21 H -0.000001 0.000000 0.004913 0.004913 0.379869 -0.000319 22 O 0.000146 -0.000026 0.229513 -0.041708 0.265493 -0.033543 23 O -0.000005 -0.000001 -0.041707 0.229507 0.265480 0.002105 19 20 21 22 23 1 C -0.000234 0.000171 -0.000031 0.002489 0.001434 2 C -0.024671 -0.000104 0.000222 -0.000026 -0.020553 3 C 0.001522 -0.000104 0.000222 -0.020554 -0.000028 4 C 0.001155 0.000171 -0.000030 0.001432 0.002492 5 H -0.000106 0.000002 0.000092 -0.000014 0.000500 6 H -0.000276 0.000000 0.000004 -0.000014 0.000674 7 H -0.000047 0.000000 0.000004 0.000675 -0.000014 8 H 0.000012 0.000002 0.000092 0.000500 -0.000014 9 C -0.002772 0.000003 -0.000003 0.000181 0.000339 10 H 0.007400 0.000001 -0.000001 -0.000005 0.000147 11 H -0.000262 0.000000 0.000000 -0.000001 -0.000026 12 C 0.000207 0.000003 -0.000003 0.000340 0.000182 13 H -0.000487 0.000001 -0.000001 0.000146 -0.000005 14 H 0.000013 0.000000 0.000000 -0.000026 -0.000001 15 C -0.044833 0.004742 0.004913 0.229513 -0.041707 16 C 0.375791 0.004741 0.004913 -0.041708 0.229507 17 C 0.005299 0.354456 0.379869 0.265493 0.265480 18 H -0.000350 0.000717 -0.000319 -0.033543 0.002105 19 H 0.596142 0.000717 -0.000319 0.002105 -0.033540 20 H 0.000717 0.717072 -0.069617 -0.049990 -0.049981 21 H -0.000319 -0.069617 0.635478 -0.033622 -0.033619 22 O 0.002105 -0.049990 -0.033622 8.217327 -0.045886 23 O -0.033540 -0.049981 -0.033619 -0.045886 8.217348 Mulliken charges: 1 1 C -0.055796 2 C -0.117206 3 C -0.117209 4 C -0.055818 5 H 0.079578 6 H 0.081783 7 H 0.081786 8 H 0.079578 9 C -0.187152 10 H 0.086354 11 H 0.107689 12 C -0.187166 13 H 0.086367 14 H 0.107708 15 C 0.129984 16 C 0.130001 17 C 0.305348 18 H 0.117535 19 H 0.117534 20 H 0.086997 21 H 0.111754 22 O -0.494814 23 O -0.494834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023781 2 C -0.035423 3 C -0.035423 4 C 0.023760 9 C 0.006891 12 C 0.006908 15 C 0.247519 16 C 0.247535 17 C 0.504099 22 O -0.494814 23 O -0.494834 APT charges: 1 1 C -0.070012 2 C 0.094577 3 C 0.094612 4 C -0.070069 5 H 0.009607 6 H -0.021807 7 H -0.021797 8 H 0.009604 9 C 0.091096 10 H -0.044364 11 H -0.050454 12 C 0.091084 13 H -0.044349 14 H -0.050465 15 C 0.310211 16 C 0.310236 17 C 0.807106 18 H 0.012009 19 H 0.011986 20 H -0.126106 21 H -0.050853 22 O -0.645932 23 O -0.645919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060405 2 C 0.072770 3 C 0.072815 4 C -0.060464 9 C -0.003722 12 C -0.003730 15 C 0.322219 16 C 0.322222 17 C 0.630147 22 O -0.645932 23 O -0.645919 Electronic spatial extent (au): = 1484.4989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0000 Z= -1.0820 Tot= 1.0904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4525 YY= -66.3479 ZZ= -62.1797 XY= -0.0004 XZ= 2.8330 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5408 YY= -2.3545 ZZ= 1.8137 XY= -0.0004 XZ= 2.8330 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8705 YYY= 0.0012 ZZZ= -0.9585 XYY= -4.1253 XXY= -0.0011 XXZ= 0.4510 XZZ= 10.9237 YZZ= -0.0010 YYZ= -2.7883 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8075 YYYY= -453.9260 ZZZZ= -375.3154 XXXY= -0.0067 XXXZ= 18.8745 YYYX= -0.0018 YYYZ= 0.0016 ZZZX= 10.4143 ZZZY= 0.0062 XXYY= -281.2455 XXZZ= -254.8900 YYZZ= -134.6258 XXYZ= -0.0049 YYXZ= 1.2671 ZZXY= 0.0005 N-N= 6.492896081806D+02 E-N=-2.463735716702D+03 KE= 4.958947169879D+02 Exact polarizability: 114.276 -0.001 96.973 -1.758 -0.001 95.988 Approx polarizability: 164.574 -0.003 178.098 -17.137 0.000 168.042 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 --- -523.0126 -5.6764 -4.7500 -4.6267 -0.0007 -0.0003 Low frequencies --- 0.0004 66.1898 109.3355 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1754912 6.5665897 5.5909119 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 -- -523.0126 66.1803 109.3348 Red. masses -- 7.0519 3.4198 2.2767 Frc consts -- 1.1365 0.0088 0.0160 IR Inten -- 0.5190 0.3240 1.3522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.10 0.00 -0.03 6 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 7 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 8 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.10 0.00 -0.03 9 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 11 1 0.06 0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 13 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 14 1 0.06 -0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 15 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 18 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.13 0.00 0.62 21 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.56 0.00 0.35 22 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.09 4 5 6 A A A Frequencies -- 132.0120 162.5614 167.0009 Red. masses -- 4.3920 2.6096 4.6922 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0199 0.0408 1.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 6 1 0.31 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 7 1 -0.31 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 8 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 9 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 10 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.19 0.00 0.01 11 1 0.20 0.19 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.15 12 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 13 1 -0.22 -0.16 0.12 0.40 0.13 -0.09 -0.18 0.00 0.01 14 1 -0.20 0.19 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 15 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 18 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 19 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.19 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.15 -0.02 0.20 7 8 9 A A A Frequencies -- 233.0316 265.3096 391.5263 Red. masses -- 4.1765 4.0963 3.2641 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0767 0.7660 3.5962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 5 1 -0.08 -0.03 0.06 0.01 0.01 0.09 -0.33 -0.02 0.16 6 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 7 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 8 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 -0.33 0.02 0.16 9 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 10 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.18 0.01 0.06 11 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.06 -0.02 0.30 12 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.18 -0.01 0.06 14 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.06 0.02 0.30 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.10 0.00 -0.17 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.10 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.04 0.00 -0.01 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 20 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.02 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.8700 548.8435 582.5763 Red. masses -- 3.2747 5.4730 3.7748 Frc consts -- 0.5376 0.9714 0.7548 IR Inten -- 2.8719 0.0042 1.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.03 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.03 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 5 1 0.52 -0.08 -0.20 0.04 0.02 0.32 -0.27 -0.01 0.09 6 1 0.04 0.00 -0.02 -0.09 0.07 -0.10 0.04 -0.03 0.02 7 1 -0.04 0.00 0.02 0.09 0.07 0.10 -0.04 -0.03 -0.02 8 1 -0.52 -0.08 0.20 -0.04 0.02 -0.32 0.27 -0.01 -0.09 9 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 10 1 0.14 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 11 1 -0.06 -0.03 -0.20 0.17 -0.13 0.06 0.07 0.02 0.16 12 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 13 1 -0.14 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 14 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.07 0.02 -0.16 15 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 18 1 -0.05 0.05 0.03 0.00 -0.04 0.03 -0.36 -0.06 0.34 19 1 0.05 0.05 -0.03 0.00 -0.04 -0.03 0.36 -0.06 -0.34 20 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 0.03 0.01 -0.05 0.02 -0.01 0.00 0.04 0.01 -0.09 23 8 -0.03 0.01 0.05 -0.02 -0.01 0.00 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 596.8518 701.2061 744.3547 Red. masses -- 5.4457 1.1725 6.5421 Frc consts -- 1.1430 0.3397 2.1356 IR Inten -- 2.3508 18.3884 1.4454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 5 1 -0.03 -0.21 -0.08 0.37 -0.03 -0.18 0.20 -0.05 -0.09 6 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 7 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 8 1 -0.03 0.21 -0.08 0.37 0.03 -0.18 0.20 0.05 -0.09 9 6 0.13 0.05 0.13 0.00 0.01 0.00 0.00 0.01 0.01 10 1 -0.09 -0.04 0.05 0.00 0.02 0.00 0.06 -0.03 0.01 11 1 0.09 -0.10 0.21 0.00 0.00 0.01 -0.01 0.03 -0.06 12 6 0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 13 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.03 0.01 14 1 0.09 0.10 0.21 0.00 0.00 0.01 -0.01 -0.03 -0.06 15 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 18 1 -0.21 0.01 0.16 -0.26 -0.07 0.21 0.01 -0.27 0.13 19 1 -0.21 -0.01 0.16 -0.26 0.07 0.21 0.01 0.27 0.13 20 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 777.7508 816.4933 817.5987 Red. masses -- 1.1463 1.5039 1.6580 Frc consts -- 0.4085 0.5907 0.6530 IR Inten -- 15.5599 26.6982 0.3477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.01 0.01 0.05 -0.07 0.04 0.07 2 6 -0.01 0.04 0.01 -0.02 -0.02 0.02 -0.03 -0.06 0.01 3 6 -0.01 -0.04 0.01 0.02 -0.02 -0.02 0.03 -0.06 -0.01 4 6 -0.04 0.00 0.02 0.01 0.01 -0.05 0.07 0.04 -0.07 5 1 0.28 -0.08 -0.09 0.20 -0.05 -0.02 0.22 0.01 -0.06 6 1 0.12 0.02 -0.04 0.12 -0.04 -0.07 0.48 -0.14 -0.29 7 1 0.12 -0.02 -0.04 -0.12 -0.04 0.07 -0.48 -0.14 0.29 8 1 0.28 0.08 -0.09 -0.20 -0.05 0.02 -0.22 0.01 0.06 9 6 -0.02 0.02 0.03 -0.05 0.01 -0.01 -0.04 0.02 0.01 10 1 0.20 -0.11 0.02 0.09 -0.01 0.01 0.08 0.03 0.04 11 1 -0.05 0.11 -0.20 -0.10 -0.01 -0.15 -0.08 0.02 -0.11 12 6 -0.02 -0.02 0.03 0.05 0.01 0.01 0.04 0.02 -0.01 13 1 0.20 0.11 0.02 -0.09 -0.02 -0.01 -0.08 0.03 -0.04 14 1 -0.05 -0.11 -0.21 0.10 -0.01 0.15 0.08 0.02 0.11 15 6 -0.01 -0.02 0.00 0.11 0.06 0.02 -0.06 -0.06 -0.02 16 6 -0.01 0.02 0.00 -0.11 0.06 -0.02 0.06 -0.06 0.02 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.37 0.18 -0.33 -0.37 -0.20 0.43 0.13 0.05 -0.19 19 1 0.37 -0.18 -0.33 0.37 -0.20 -0.43 -0.13 0.05 0.19 20 1 0.01 0.00 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 22 8 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.03 0.04 -0.02 23 8 0.00 0.01 0.00 0.02 -0.01 0.01 0.03 0.04 0.02 19 20 21 A A A Frequencies -- 833.5546 845.7719 866.1008 Red. masses -- 1.7084 1.8828 3.8560 Frc consts -- 0.6994 0.7935 1.7042 IR Inten -- 1.0427 1.4235 11.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 2 6 0.00 0.06 0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 3 6 0.00 -0.06 0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 4 6 0.01 0.00 0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 5 1 0.13 -0.02 0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 6 1 0.12 0.05 0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 7 1 0.12 -0.05 0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 8 1 0.13 0.02 0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 9 6 0.00 0.10 -0.12 0.12 -0.10 0.04 -0.01 0.01 0.01 10 1 -0.34 0.40 -0.06 -0.14 0.10 0.07 0.03 0.00 0.01 11 1 -0.02 -0.22 0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 12 6 0.00 -0.10 -0.12 0.12 0.10 0.04 0.01 0.00 -0.01 13 1 -0.34 -0.40 -0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 14 1 -0.02 0.22 0.24 0.11 0.30 0.28 0.03 0.01 0.05 15 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.13 0.08 -0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 19 1 0.13 -0.07 -0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 20 1 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 22 23 24 A A A Frequencies -- 923.1259 959.7806 960.8272 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9659 IR Inten -- 0.7701 0.1640 0.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.13 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.07 0.00 0.01 0.01 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.13 -0.04 0.03 5 1 -0.09 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 6 1 0.25 0.12 0.08 0.40 -0.08 -0.36 -0.03 0.11 0.10 7 1 -0.25 0.12 -0.08 0.40 0.08 -0.36 0.03 0.11 -0.10 8 1 0.09 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 9 6 -0.10 -0.04 -0.10 0.02 -0.03 0.01 0.07 -0.04 0.01 10 1 -0.22 -0.25 -0.21 -0.01 0.02 0.03 -0.09 -0.05 -0.02 11 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.09 -0.07 0.12 12 6 0.10 -0.04 0.10 0.02 0.03 0.01 -0.07 -0.04 -0.01 13 1 0.22 -0.25 0.21 -0.01 -0.02 0.03 0.09 -0.05 0.02 14 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.09 -0.07 -0.12 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.05 0.03 -0.07 0.08 0.16 -0.12 -0.04 -0.01 0.00 19 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 0.04 -0.01 0.00 20 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 970.1261 1007.0389 1015.1499 Red. masses -- 3.5652 1.7362 5.8026 Frc consts -- 1.9769 1.0374 3.5232 IR Inten -- 62.0010 6.5543 2.2756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.05 0.10 0.01 -0.04 -0.03 2 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 3 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 4 6 -0.02 0.02 -0.02 0.00 0.05 -0.10 0.01 0.04 -0.03 5 1 0.02 0.02 0.02 0.34 -0.04 -0.02 -0.09 -0.05 0.02 6 1 -0.07 -0.03 0.00 -0.50 0.01 0.25 0.12 -0.05 0.04 7 1 0.07 -0.03 0.00 0.50 0.01 -0.25 0.12 0.05 0.04 8 1 -0.02 0.02 -0.02 -0.34 -0.04 0.02 -0.08 0.05 0.02 9 6 -0.03 0.01 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.02 10 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 11 1 -0.02 0.03 -0.02 -0.05 0.04 -0.05 -0.01 -0.04 -0.02 12 6 0.03 0.01 0.01 0.06 0.03 0.06 0.02 -0.03 0.02 13 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 14 1 0.02 0.03 0.02 0.05 0.04 0.05 -0.01 0.04 -0.02 15 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 16 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 17 6 0.00 0.35 0.00 0.00 -0.02 0.00 0.39 0.00 0.14 18 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 19 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 20 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.21 21 1 0.00 0.51 0.00 0.00 -0.05 0.00 0.31 0.00 0.16 22 8 -0.06 -0.17 0.02 0.00 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1022.4375 1044.4278 1068.8938 Red. masses -- 2.8217 2.0374 1.8663 Frc consts -- 1.7380 1.3094 1.2563 IR Inten -- 4.5572 5.0420 79.9464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.06 -0.01 0.04 0.01 2 6 -0.04 -0.13 0.04 0.08 0.04 -0.04 0.04 0.00 -0.01 3 6 -0.04 0.13 0.04 -0.08 0.04 0.04 0.04 0.00 -0.01 4 6 -0.01 0.12 -0.13 0.04 -0.02 0.06 -0.01 -0.04 0.01 5 1 -0.18 -0.10 -0.07 -0.06 -0.02 -0.05 0.03 0.10 -0.05 6 1 0.19 -0.16 0.33 -0.12 0.08 0.08 -0.14 0.02 0.06 7 1 0.19 0.16 0.33 0.12 0.08 -0.08 -0.14 -0.02 0.06 8 1 -0.18 0.10 -0.07 0.06 -0.02 0.05 0.03 -0.10 -0.05 9 6 0.03 0.15 0.05 -0.09 -0.01 0.15 -0.01 0.01 -0.01 10 1 0.18 0.31 0.14 0.40 -0.14 0.19 -0.03 -0.06 -0.04 11 1 0.04 0.19 0.05 -0.21 0.05 -0.40 0.05 0.15 0.04 12 6 0.03 -0.15 0.05 0.09 -0.02 -0.15 -0.01 -0.01 -0.01 13 1 0.18 -0.31 0.14 -0.40 -0.14 -0.19 -0.03 0.06 -0.04 14 1 0.04 -0.19 0.05 0.21 0.05 0.40 0.05 -0.15 0.04 15 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.05 0.10 0.04 16 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.05 -0.10 0.04 17 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 0.01 18 1 0.05 0.10 -0.04 0.00 0.01 -0.03 -0.27 0.52 -0.16 19 1 0.05 -0.10 -0.04 0.00 0.01 0.03 -0.27 -0.52 -0.16 20 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.12 21 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.09 0.00 -0.03 23 8 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1077.9884 1107.4439 1157.8835 Red. masses -- 3.0393 1.7214 1.5081 Frc consts -- 2.0809 1.2439 1.1912 IR Inten -- 1.2354 4.9592 8.3039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 6 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 7 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 8 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 10 1 0.02 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 11 1 0.00 0.03 -0.04 0.09 0.24 0.07 0.01 0.01 0.01 12 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 13 1 -0.02 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 14 1 0.00 0.03 0.04 0.09 -0.24 0.07 0.01 -0.01 0.01 15 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 16 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.12 -0.06 19 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.12 -0.06 20 1 0.00 -0.30 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 21 1 0.00 -0.01 0.00 0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.02 0.02 -0.04 23 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.02 -0.02 -0.04 34 35 36 A A A Frequencies -- 1181.6009 1185.4362 1196.6431 Red. masses -- 1.1232 1.1605 2.1813 Frc consts -- 0.9240 0.9608 1.8403 IR Inten -- 43.4025 0.0071 264.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.02 0.04 0.06 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 5 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.02 0.17 -0.10 6 1 0.23 -0.02 0.34 -0.24 0.05 -0.49 0.11 0.00 0.15 7 1 0.23 0.02 0.34 0.24 0.05 0.49 0.11 0.00 0.15 8 1 -0.06 -0.38 -0.22 -0.06 -0.36 -0.21 -0.02 -0.17 -0.10 9 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 10 1 -0.14 -0.29 -0.14 0.03 0.07 0.03 -0.03 -0.08 -0.03 11 1 0.03 0.01 0.04 0.04 0.10 0.02 -0.05 -0.12 -0.04 12 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 13 1 -0.14 0.29 -0.14 -0.02 0.07 -0.03 -0.03 0.08 -0.03 14 1 0.03 -0.01 0.04 -0.04 0.10 -0.02 -0.05 0.12 -0.04 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 -0.04 0.07 16 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.04 0.07 17 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.12 0.00 0.06 18 1 0.01 0.03 -0.05 0.03 0.00 -0.01 0.38 -0.38 0.22 19 1 0.01 -0.03 -0.05 -0.03 0.00 0.01 0.38 0.38 0.22 20 1 0.03 0.00 0.04 0.00 -0.01 0.00 0.03 0.00 -0.06 21 1 -0.09 0.00 -0.01 0.00 0.01 0.00 0.17 0.00 0.04 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.12 -0.03 -0.09 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.12 0.03 -0.09 37 38 39 A A A Frequencies -- 1206.2441 1224.4415 1280.9866 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9239 0.9768 1.0549 IR Inten -- 0.3475 2.7592 3.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 0.02 -0.18 0.09 -0.01 -0.02 0.01 6 1 0.00 0.00 0.00 0.01 -0.02 -0.13 -0.03 0.01 -0.01 7 1 0.00 0.00 0.00 0.01 0.02 -0.13 0.03 0.01 0.01 8 1 0.00 0.01 0.00 0.02 0.18 0.09 0.01 -0.02 -0.01 9 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.01 -0.03 10 1 0.00 0.00 0.00 -0.14 -0.21 -0.15 0.08 0.42 0.13 11 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.49 -0.15 12 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.01 0.03 13 1 0.00 0.00 0.00 -0.14 0.21 -0.15 -0.08 0.42 -0.14 14 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.49 0.15 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.01 0.01 16 6 0.02 0.00 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 0.02 0.12 -0.07 0.02 -0.01 0.05 -0.03 19 1 -0.03 -0.08 -0.02 0.12 0.07 0.02 0.01 0.05 0.03 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 21 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8872 1315.7656 1359.3616 Red. masses -- 1.2560 1.9280 1.3331 Frc consts -- 1.2523 1.9666 1.4514 IR Inten -- 0.6182 8.6642 0.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 5 1 0.00 0.02 -0.01 0.04 -0.14 0.12 -0.03 0.22 -0.12 6 1 0.01 0.00 -0.01 -0.06 -0.02 -0.04 -0.16 -0.01 -0.28 7 1 -0.01 0.00 0.01 -0.06 0.02 -0.04 0.16 -0.01 0.28 8 1 0.00 0.02 0.01 0.04 0.14 0.12 0.03 0.22 0.12 9 6 0.00 0.00 0.00 0.06 0.13 0.05 0.05 0.08 0.05 10 1 0.00 0.05 0.01 -0.23 -0.42 -0.23 -0.18 -0.37 -0.17 11 1 -0.02 -0.04 -0.02 -0.13 -0.26 -0.13 -0.13 -0.29 -0.13 12 6 0.00 0.00 0.00 0.06 -0.13 0.05 -0.05 0.08 -0.05 13 1 0.00 0.05 -0.01 -0.23 0.42 -0.23 0.18 -0.37 0.17 14 1 0.02 -0.04 0.02 -0.13 0.27 -0.13 0.13 -0.29 0.13 15 6 -0.06 0.06 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 0.22 -0.13 0.07 -0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 -0.22 -0.13 -0.07 -0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4417 1452.1017 1455.9700 Red. masses -- 1.5739 1.3486 2.7889 Frc consts -- 1.8083 1.6754 3.4833 IR Inten -- 2.6865 4.8779 55.4511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.08 -0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.07 -0.06 0.07 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.07 0.06 0.07 4 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.08 -0.05 5 1 0.06 -0.41 0.26 0.00 0.01 -0.01 -0.02 -0.09 0.06 6 1 0.16 -0.05 0.33 -0.01 0.00 -0.01 -0.20 -0.04 -0.15 7 1 -0.16 -0.05 -0.33 0.01 0.00 0.01 -0.20 0.04 -0.15 8 1 -0.06 -0.41 -0.26 0.00 0.01 0.01 -0.02 0.09 0.06 9 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 10 1 -0.10 -0.22 -0.07 0.01 0.00 0.00 -0.01 -0.20 -0.10 11 1 -0.05 -0.17 -0.08 0.01 0.01 0.02 -0.12 -0.24 -0.04 12 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 13 1 0.10 -0.22 0.07 -0.01 0.00 0.00 -0.01 0.20 -0.10 14 1 0.05 -0.17 0.08 -0.01 0.01 -0.02 -0.12 0.24 -0.04 15 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.22 -0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.22 -0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.02 18 1 0.00 0.00 0.00 -0.11 0.15 -0.05 0.40 -0.16 0.17 19 1 0.00 0.00 0.00 0.10 0.15 0.05 0.40 0.16 0.17 20 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1475.5920 1500.6877 1522.8942 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5779 IR Inten -- 13.3726 0.7422 8.9403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.03 0.01 -0.01 0.02 0.00 0.02 -0.01 2 6 0.06 0.01 0.13 0.00 0.00 -0.01 0.00 -0.01 0.01 3 6 0.06 -0.01 0.13 0.00 0.00 0.01 0.00 0.01 0.01 4 6 -0.02 0.12 -0.03 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 5 1 -0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 -0.01 0.01 6 1 -0.21 0.01 -0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 7 1 -0.21 -0.01 -0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 8 1 -0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 0.01 0.01 9 6 -0.01 0.02 -0.01 0.03 -0.04 0.03 -0.04 0.03 -0.04 10 1 -0.12 -0.08 -0.08 -0.45 0.21 0.01 0.45 -0.22 -0.01 11 1 -0.06 -0.05 -0.08 -0.01 0.24 -0.43 0.01 -0.24 0.42 12 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.03 -0.04 -0.03 -0.04 13 1 -0.12 0.08 -0.08 0.45 0.21 -0.01 0.45 0.22 -0.02 14 1 -0.06 0.05 -0.08 0.01 0.24 0.43 0.01 0.24 0.42 15 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 16 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.06 0.03 -0.05 -0.02 0.01 0.00 -0.07 0.03 -0.04 19 1 -0.06 -0.03 -0.05 0.02 0.01 0.00 -0.07 -0.03 -0.04 20 1 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 21 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1558.5827 1565.1529 1606.7362 Red. masses -- 1.1617 3.6936 3.9085 Frc consts -- 1.6627 5.3310 5.9450 IR Inten -- 11.4724 9.1549 1.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.02 0.23 -0.11 0.07 -0.12 0.22 2 6 -0.01 0.02 -0.02 0.04 -0.09 0.11 -0.09 0.09 -0.22 3 6 -0.01 -0.02 -0.02 0.04 0.09 0.11 0.09 0.09 0.22 4 6 0.00 0.04 0.02 -0.02 -0.23 -0.11 -0.07 -0.12 -0.22 5 1 0.00 0.04 -0.03 0.01 -0.20 0.16 0.01 0.45 -0.09 6 1 0.01 0.02 0.00 -0.03 -0.10 0.01 0.15 0.11 0.25 7 1 0.01 -0.02 0.00 -0.03 0.10 0.01 -0.15 0.11 -0.25 8 1 0.00 -0.04 -0.03 0.01 0.20 0.16 -0.01 0.45 0.09 9 6 0.00 0.00 0.00 0.01 0.03 0.01 0.02 -0.01 0.03 10 1 0.06 0.00 0.01 -0.27 -0.02 -0.07 0.20 0.00 0.07 11 1 0.01 -0.01 0.05 -0.06 0.00 -0.22 0.03 -0.05 0.12 12 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.03 13 1 0.06 0.00 0.01 -0.27 0.02 -0.07 -0.20 0.00 -0.07 14 1 0.01 0.01 0.05 -0.06 0.00 -0.22 -0.03 -0.05 -0.12 15 6 0.01 0.02 0.00 0.01 -0.18 0.02 -0.01 0.00 0.00 16 6 0.01 -0.02 0.00 0.01 0.18 0.02 0.01 0.00 0.00 17 6 -0.08 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.02 -0.13 0.08 -0.17 0.02 0.01 -0.02 19 1 0.00 0.00 0.02 -0.13 -0.08 -0.17 -0.02 0.01 0.02 20 1 0.38 0.00 0.58 0.18 0.00 0.27 0.00 0.00 0.00 21 1 0.66 0.00 -0.20 0.34 0.00 -0.09 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.7064 3014.7988 3030.0677 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5059 5.6815 5.7371 IR Inten -- 202.8216 36.2569 74.7258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 -0.02 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 10 1 0.00 0.00 0.00 0.09 0.14 -0.39 -0.10 -0.16 0.44 11 1 0.01 0.00 0.00 -0.52 0.17 0.15 0.48 -0.16 -0.14 12 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 13 1 0.00 0.00 0.00 -0.09 0.14 0.39 -0.10 0.16 0.42 14 1 0.01 0.00 0.00 0.52 0.17 -0.15 0.48 0.16 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 0.04 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9445 3058.2027 3095.7679 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1875 IR Inten -- 2.6095 52.0583 40.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.00 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.10 -0.20 0.51 -0.09 -0.19 0.48 0.00 0.00 0.00 11 1 -0.39 0.14 0.09 -0.43 0.15 0.11 0.00 0.00 0.00 12 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.10 -0.20 -0.52 -0.09 0.19 0.48 0.00 0.00 0.00 14 1 0.38 0.14 -0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4418 3161.3493 3181.0461 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4064 6.5055 IR Inten -- 16.6932 2.0193 26.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 5 1 -0.12 -0.16 -0.24 -0.08 -0.10 -0.16 0.26 0.31 0.49 6 1 0.09 0.63 -0.03 0.09 0.66 -0.03 0.04 0.30 -0.02 7 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 8 1 0.12 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.7977 3234.7475 3254.3554 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7708 0.1547 7.2762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.21 0.43 0.52 0.21 0.44 0.51 19 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.43 0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.298661805.547391945.16721 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00003 Z -0.02683 0.00003 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) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95467 0.99955 0.92781 1 imaginary frequencies ignored. Zero-point vibrational energy 506372.1 (Joules/Mol) 121.02584 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.22 157.31 189.94 233.89 240.28 (Kelvin) 335.28 381.72 563.32 759.49 789.66 838.20 858.74 1008.88 1070.96 1119.01 1174.75 1176.34 1199.30 1216.88 1246.12 1328.17 1380.91 1382.41 1395.79 1448.90 1460.57 1471.06 1502.70 1537.90 1550.98 1593.36 1665.93 1700.06 1705.58 1721.70 1735.51 1761.70 1843.05 1871.68 1893.09 1955.82 2009.17 2089.25 2094.81 2123.05 2159.15 2191.10 2242.45 2251.90 2311.73 4248.28 4337.62 4359.59 4365.16 4400.07 4454.11 4544.29 4548.47 4576.81 4599.47 4654.07 4682.29 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157851 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350533 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.823 25.155 Vibration 1 0.598 1.970 4.264 Vibration 2 0.606 1.942 3.281 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.469 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247605D-72 -72.606240 -167.182046 Total V=0 0.127705D+17 16.106208 37.085915 Vib (Bot) 0.521051D-86 -86.283120 -198.674225 Vib (Bot) 1 0.311795D+01 0.493869 1.137176 Vib (Bot) 2 0.187352D+01 0.272658 0.627817 Vib (Bot) 3 0.154351D+01 0.188509 0.434059 Vib (Bot) 4 0.124264D+01 0.094345 0.217238 Vib (Bot) 5 0.120791D+01 0.082034 0.188889 Vib (Bot) 6 0.844073D+00 -0.073620 -0.169516 Vib (Bot) 7 0.730167D+00 -0.136578 -0.314482 Vib (Bot) 8 0.458040D+00 -0.339096 -0.780798 Vib (Bot) 9 0.303571D+00 -0.517740 -1.192140 Vib (Bot) 10 0.286250D+00 -0.543254 -1.250888 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343653 Vib (Bot) 12 0.250989D+00 -0.600346 -1.382347 Vib (V=0) 0.268738D+03 2.429328 5.593735 Vib (V=0) 1 0.365779D+01 0.563218 1.296858 Vib (V=0) 2 0.243909D+01 0.387228 0.891625 Vib (V=0) 3 0.212247D+01 0.326842 0.752582 Vib (V=0) 4 0.183946D+01 0.264690 0.609472 Vib (V=0) 5 0.180730D+01 0.257031 0.591835 Vib (V=0) 6 0.148105D+01 0.170570 0.392752 Vib (V=0) 7 0.138495D+01 0.141435 0.325667 Vib (V=0) 8 0.117809D+01 0.071177 0.163891 Vib (V=0) 9 0.108494D+01 0.035406 0.081525 Vib (V=0) 10 0.107614D+01 0.031869 0.073382 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105946D+01 0.025085 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644615D+06 5.809300 13.376409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010036 -0.000006041 0.000003239 2 6 -0.000007448 -0.000001642 -0.000002677 3 6 0.000002327 0.000003789 0.000004319 4 6 0.000000244 0.000002232 -0.000000153 5 1 -0.000003005 0.000000540 0.000001927 6 1 -0.000001201 -0.000000216 -0.000004359 7 1 -0.000001174 -0.000001418 -0.000000824 8 1 -0.000001617 0.000000466 0.000000350 9 6 0.000002125 0.000001509 -0.000003593 10 1 -0.000000486 0.000000964 -0.000000360 11 1 -0.000000175 -0.000000853 -0.000001256 12 6 -0.000005293 0.000000777 -0.000003253 13 1 0.000000791 0.000002515 -0.000001708 14 1 -0.000000120 -0.000002052 -0.000004114 15 6 -0.000002630 0.000004496 0.000003241 16 6 -0.000003922 -0.000009682 -0.000011497 17 6 0.000011061 0.000015016 0.000012857 18 1 -0.000000097 0.000002859 -0.000000106 19 1 -0.000001200 0.000001018 0.000003445 20 1 -0.000001763 0.000004480 -0.000000644 21 1 0.000001473 -0.000000603 0.000001092 22 8 -0.000008864 -0.000008944 0.000000244 23 8 0.000010938 -0.000009210 0.000003830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015016 RMS 0.000004831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015562 RMS 0.000002478 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 --- -0.03069 0.00063 0.00199 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05189 0.05338 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11528 0.11667 Eigenvalues --- 0.11768 0.13194 0.14208 0.18121 0.19392 Eigenvalues --- 0.24391 0.25448 0.26695 0.27827 0.28229 Eigenvalues --- 0.31135 0.31985 0.32367 0.32922 0.33151 Eigenvalues --- 0.33165 0.33535 0.34474 0.35340 0.35347 Eigenvalues --- 0.35767 0.35906 0.36978 0.36984 0.40512 Eigenvalues --- 0.42294 0.43280 0.44125 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56954 0.56952 0.17246 -0.17243 -0.15232 D73 D31 D2 D13 D35 1 0.15228 0.12039 -0.12039 0.11464 -0.11461 Angle between quadratic step and forces= 81.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025804 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 0.00001 0.00000 0.00001 0.00001 2.61367 R2 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R5 2.86172 0.00000 0.00000 -0.00001 -0.00001 2.86172 R6 4.34153 0.00000 0.00000 0.00004 0.00004 4.34156 R7 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R8 2.05651 0.00000 0.00000 0.00001 0.00001 2.05651 R9 2.86169 0.00001 0.00000 0.00002 0.00002 2.86172 R10 4.34169 0.00000 0.00000 -0.00012 -0.00012 4.34157 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R13 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R15 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R16 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.61518 -0.00001 0.00000 -0.00001 -0.00001 2.61517 R18 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R19 2.63207 0.00000 0.00000 0.00001 0.00001 2.63208 R20 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R21 2.63204 0.00001 0.00000 0.00005 0.00005 2.63208 R22 2.08769 0.00000 0.00000 0.00000 0.00000 2.08770 R23 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R24 2.68503 0.00002 0.00000 0.00006 0.00006 2.68508 R25 2.68513 -0.00001 0.00000 -0.00005 -0.00005 2.68508 A1 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 A2 2.09653 0.00000 0.00000 0.00003 0.00003 2.09656 A3 2.09082 0.00000 0.00000 0.00002 0.00002 2.09085 A4 2.07648 0.00000 0.00000 0.00003 0.00003 2.07652 A5 2.10508 0.00000 0.00000 -0.00003 -0.00003 2.10505 A6 1.69932 0.00000 0.00000 -0.00003 -0.00003 1.69929 A7 2.02403 0.00000 0.00000 -0.00002 -0.00002 2.02401 A8 1.73711 0.00000 0.00000 -0.00003 -0.00003 1.73708 A9 1.64493 0.00000 0.00000 0.00009 0.00009 1.64503 A10 2.07653 0.00000 0.00000 -0.00002 -0.00002 2.07652 A11 2.10497 0.00000 0.00000 0.00008 0.00008 2.10505 A12 1.69932 0.00000 0.00000 -0.00003 -0.00003 1.69929 A13 2.02405 0.00000 0.00000 -0.00004 -0.00004 2.02401 A14 1.73704 0.00000 0.00000 0.00005 0.00005 1.73708 A15 1.64510 0.00000 0.00000 -0.00007 -0.00007 1.64503 A16 2.06879 0.00000 0.00000 0.00001 0.00001 2.06879 A17 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A18 2.09657 0.00000 0.00000 -0.00002 -0.00002 2.09656 A19 1.92305 0.00000 0.00000 0.00002 0.00002 1.92307 A20 1.88519 0.00000 0.00000 -0.00004 -0.00004 1.88515 A21 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A22 1.83809 0.00000 0.00000 0.00001 0.00001 1.83810 A23 1.93714 0.00000 0.00000 0.00000 0.00000 1.93715 A24 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A25 1.96917 0.00000 0.00000 -0.00002 -0.00002 1.96915 A26 1.92309 0.00000 0.00000 -0.00002 -0.00002 1.92307 A27 1.88510 0.00000 0.00000 0.00005 0.00005 1.88515 A28 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A29 1.90572 0.00000 0.00000 0.00003 0.00003 1.90575 A30 1.83812 0.00000 0.00000 -0.00002 -0.00002 1.83810 A31 1.86855 0.00000 0.00000 0.00001 0.00001 1.86856 A32 1.54509 0.00000 0.00000 -0.00004 -0.00004 1.54505 A33 1.78648 0.00000 0.00000 0.00007 0.00007 1.78655 A34 2.21783 0.00000 0.00000 -0.00004 -0.00004 2.21779 A35 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A36 2.03561 0.00000 0.00000 0.00004 0.00004 2.03565 A37 1.86857 0.00000 0.00000 -0.00001 -0.00001 1.86856 A38 1.54505 0.00000 0.00000 0.00000 0.00000 1.54505 A39 1.78663 0.00000 0.00000 -0.00008 -0.00008 1.78655 A40 2.21773 0.00000 0.00000 0.00005 0.00005 2.21779 A41 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A42 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A43 1.92827 0.00000 0.00000 0.00003 0.00003 1.92830 A44 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A45 1.91842 0.00000 0.00000 -0.00003 -0.00003 1.91839 A46 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91297 A47 1.91292 0.00000 0.00000 0.00004 0.00004 1.91297 A48 1.87202 -0.00001 0.00000 -0.00004 -0.00004 1.87199 A49 1.84822 0.00000 0.00000 -0.00004 -0.00004 1.84818 A50 1.84821 0.00001 0.00000 -0.00002 -0.00002 1.84818 D1 -2.98784 0.00000 0.00000 -0.00005 -0.00005 -2.98789 D2 0.58321 0.00000 0.00000 -0.00002 -0.00002 0.58320 D3 -1.15157 0.00000 0.00000 -0.00010 -0.00010 -1.15167 D4 -0.09432 0.00000 0.00000 0.00008 0.00008 -0.09424 D5 -2.80645 0.00000 0.00000 0.00011 0.00011 -2.80633 D6 1.74196 0.00000 0.00000 0.00003 0.00003 1.74199 D7 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D8 2.89432 0.00000 0.00000 0.00016 0.00016 2.89449 D9 -2.89455 0.00000 0.00000 0.00007 0.00007 -2.89448 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -2.72799 0.00000 0.00000 -0.00044 -0.00044 -2.72843 D12 1.55598 0.00000 0.00000 -0.00044 -0.00044 1.55554 D13 -0.55220 0.00000 0.00000 -0.00041 -0.00041 -0.55261 D14 0.83077 0.00000 0.00000 -0.00042 -0.00042 0.83036 D15 -1.16844 0.00000 0.00000 -0.00042 -0.00042 -1.16886 D16 3.00657 0.00000 0.00000 -0.00039 -0.00039 3.00617 D17 -0.96268 0.00000 0.00000 -0.00043 -0.00043 -0.96311 D18 -2.96190 0.00000 0.00000 -0.00043 -0.00043 -2.96232 D19 1.21311 0.00000 0.00000 -0.00040 -0.00040 1.21271 D20 0.99642 0.00000 0.00000 -0.00017 -0.00017 0.99624 D21 -3.04366 0.00000 0.00000 -0.00012 -0.00012 -3.04378 D22 -1.00224 0.00000 0.00000 -0.00012 -0.00012 -1.00236 D23 3.11052 0.00000 0.00000 -0.00016 -0.00016 3.11036 D24 -0.92955 0.00000 0.00000 -0.00010 -0.00010 -0.92966 D25 1.11186 0.00000 0.00000 -0.00010 -0.00010 1.11176 D26 -1.12648 0.00000 0.00000 -0.00016 -0.00016 -1.12664 D27 1.11664 0.00000 0.00000 -0.00011 -0.00011 1.11653 D28 -3.12513 0.00000 0.00000 -0.00011 -0.00011 -3.12524 D29 2.98791 0.00000 0.00000 -0.00002 -0.00002 2.98789 D30 0.09422 0.00000 0.00000 0.00002 0.00002 0.09424 D31 -0.58323 0.00000 0.00000 0.00003 0.00003 -0.58320 D32 2.80627 0.00000 0.00000 0.00007 0.00007 2.80633 D33 1.15172 0.00000 0.00000 -0.00005 -0.00005 1.15166 D34 -1.74197 0.00000 0.00000 -0.00002 -0.00002 -1.74199 D35 0.55306 0.00000 0.00000 -0.00045 -0.00045 0.55261 D36 2.72893 0.00000 0.00000 -0.00051 -0.00051 2.72843 D37 -1.55503 0.00000 0.00000 -0.00052 -0.00052 -1.55555 D38 -3.00578 0.00000 0.00000 -0.00040 -0.00040 -3.00618 D39 -0.82991 0.00000 0.00000 -0.00045 -0.00045 -0.83036 D40 1.16932 0.00000 0.00000 -0.00046 -0.00046 1.16885 D41 -1.21232 0.00000 0.00000 -0.00040 -0.00040 -1.21271 D42 0.96355 0.00000 0.00000 -0.00045 -0.00045 0.96311 D43 2.96278 0.00000 0.00000 -0.00046 -0.00046 2.96232 D44 -0.99603 0.00000 0.00000 -0.00022 -0.00022 -0.99625 D45 3.04394 0.00000 0.00000 -0.00016 -0.00016 3.04378 D46 1.00255 0.00000 0.00000 -0.00020 -0.00020 1.00236 D47 -3.11016 0.00000 0.00000 -0.00021 -0.00021 -3.11036 D48 0.92981 0.00000 0.00000 -0.00015 -0.00015 0.92966 D49 -1.11158 0.00000 0.00000 -0.00018 -0.00018 -1.11176 D50 1.12679 0.00000 0.00000 -0.00015 -0.00015 1.12663 D51 -1.11643 0.00000 0.00000 -0.00010 -0.00010 -1.11653 D52 3.12537 0.00000 0.00000 -0.00013 -0.00013 3.12524 D53 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D54 -2.16875 0.00000 0.00000 0.00065 0.00065 -2.16810 D55 2.09570 0.00000 0.00000 0.00067 0.00067 2.09636 D56 2.16748 0.00000 0.00000 0.00063 0.00063 2.16811 D57 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D58 -2.01941 0.00000 0.00000 0.00070 0.00070 -2.01872 D59 -2.09699 0.00000 0.00000 0.00064 0.00064 -2.09636 D60 2.01803 0.00000 0.00000 0.00069 0.00069 2.01872 D61 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D62 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D63 -1.77043 0.00000 0.00000 0.00022 0.00022 -1.77021 D64 1.91980 0.00000 0.00000 0.00013 0.00013 1.91993 D65 1.77004 0.00000 0.00000 0.00017 0.00017 1.77021 D66 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D67 -2.59310 0.00000 0.00000 0.00006 0.00006 -2.59305 D68 -1.92008 0.00000 0.00000 0.00015 0.00015 -1.91993 D69 2.59291 0.00000 0.00000 0.00014 0.00014 2.59305 D70 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D71 -2.15965 0.00000 0.00000 -0.00028 -0.00028 -2.15993 D72 -0.18526 0.00000 0.00000 -0.00025 -0.00025 -0.18551 D73 2.47222 0.00000 0.00000 -0.00028 -0.00028 2.47194 D74 2.15980 0.00000 0.00000 0.00013 0.00013 2.15993 D75 0.18532 0.00000 0.00000 0.00018 0.00018 0.18550 D76 -2.47202 0.00000 0.00000 0.00008 0.00008 -2.47194 D77 -1.78692 0.00001 0.00000 0.00042 0.00042 -1.78650 D78 2.37379 0.00000 0.00000 0.00039 0.00039 2.37418 D79 0.29824 0.00000 0.00000 0.00036 0.00036 0.29860 D80 1.78687 0.00000 0.00000 -0.00037 -0.00037 1.78650 D81 -2.37385 0.00000 0.00000 -0.00033 -0.00033 -2.37418 D82 -0.29827 0.00000 0.00000 -0.00033 -0.00033 -0.29860 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-7.014615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5143 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2975 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3928 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1048 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0938 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4209 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5344 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1222 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7954 -DE/DX = 0.0 ! ! A4 A(1,2,6) 118.9738 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6122 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3641 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9682 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.5293 -DE/DX = 0.0 ! ! A9 A(9,2,16) 94.2478 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9766 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6061 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3636 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9695 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.5249 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.2572 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5328 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7965 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1248 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.1827 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.0133 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8236 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3146 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9902 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1919 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,12,13) 110.1849 -DE/DX = 0.0 ! ! A27 A(3,12,14) 108.0085 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9913 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1897 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3164 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.06 -DE/DX = 0.0 ! ! A32 A(3,15,18) 88.5273 -DE/DX = 0.0 ! ! A33 A(3,15,22) 102.3576 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.0721 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.943 -DE/DX = 0.0 ! ! A36 A(18,15,22) 116.632 -DE/DX = 0.0 ! ! A37 A(2,16,15) 107.0611 -DE/DX = 0.0 ! ! A38 A(2,16,19) 88.5251 -DE/DX = 0.0 ! ! A39 A(2,16,23) 102.3666 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.0668 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.943 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6336 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.4819 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.9156 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.9174 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.6052 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.6025 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.259 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8955 -DE/DX = 0.0 ! ! A50 A(16,23,17) 105.8946 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.1907 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 33.4157 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.9798 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.4039 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -160.7975 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 99.8069 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0114 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 165.8326 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.8457 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0018 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -156.3024 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 89.1511 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -31.6386 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 47.5998 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -66.9467 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 172.2635 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -55.1577 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) -169.7042 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 69.5061 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.0905 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.3886 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.4241 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 178.2196 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -53.2595 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 63.705 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -64.5423 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 63.9786 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -179.0569 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.1947 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.3985 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -33.4166 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 160.7873 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 65.9885 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -99.8076 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 31.6881 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 156.3562 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -89.0967 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -172.2183 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.5502 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 66.9969 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -69.4607 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 55.2075 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) 169.7546 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -57.0681 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) 174.4047 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 57.4421 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -178.199 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 53.2739 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -63.6887 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 64.5602 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -63.9669 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) 179.0704 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) -0.0339 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -124.2604 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.0746 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 124.1876 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0389 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.7039 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.1489 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6246 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0404 -DE/DX = 0.0 ! ! D62 D(3,15,16,2) -0.0134 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -101.4382 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) 109.9967 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 101.4161 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0088 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -148.5739 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -110.0125 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 148.5627 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0025 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) -123.7387 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) -10.6147 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 141.6479 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 123.7476 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) 10.6181 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -141.6365 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -102.3828 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 136.0081 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) 17.0879 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 102.3802 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -136.0114 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 12:38:25 2018.