Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8456. 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 14-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo T S Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 1.44457 0.82827 -0.33934 H 2.16464 1.47966 -0.78888 C 1.29847 -0.5074 -0.60546 H 1.8418 -0.97122 -1.40206 C 0.42755 1.22402 0.66628 H 0.46159 2.25132 0.96358 C 0.3144 -1.36156 0.32322 H 0.34439 -2.38649 0.0174 C -1.85804 -0.58051 0.20172 H -2.4066 -1.27469 -0.40001 C -1.61623 0.74945 -0.33772 H -1.63127 0.78772 -1.40693 C 0.56877 0.34967 1.98587 H 1.34839 0.69428 2.63266 H -0.37981 0.44612 2.47147 C 0.87318 -1.1348 1.67391 H 1.92466 -1.31479 1.59086 H 0.47457 -1.75621 2.44842 C -2.67513 1.64761 0.27783 C -2.64056 -0.24746 1.49901 O -3.28067 2.58924 -0.29681 O -3.02259 -1.10736 2.33458 O -2.89505 1.19265 1.62222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3697 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.484 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.6001 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.326 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5893 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.3118 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.4792 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4554 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.5512 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.5188 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5471 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4362 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4676 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.7177 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.7009 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 108.5785 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.876 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.2532 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.8613 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.9936 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 104.7892 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 110.7967 calculate D2E/DX2 analytically ! ! A10 A(6,5,11) 110.1068 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 107.1382 calculate D2E/DX2 analytically ! ! A12 A(11,5,13) 108.919 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 109.1605 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 111.535 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 102.463 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.5688 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 113.4056 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 110.5595 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.9857 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 99.9091 calculate D2E/DX2 analytically ! ! A21 A(7,9,20) 120.1754 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 118.0068 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 110.5477 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 101.3963 calculate D2E/DX2 analytically ! ! A25 A(5,11,9) 99.9294 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 115.8728 calculate D2E/DX2 analytically ! ! A27 A(5,11,19) 108.4814 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 113.6233 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 105.9219 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 111.9646 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 112.9213 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 104.3863 calculate D2E/DX2 analytically ! ! A33 A(5,13,16) 112.2061 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 110.0338 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 106.7106 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.6356 calculate D2E/DX2 analytically ! ! A37 A(7,16,13) 104.8852 calculate D2E/DX2 analytically ! ! A38 A(7,16,17) 105.9354 calculate D2E/DX2 analytically ! ! A39 A(7,16,18) 115.5442 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.7404 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.7539 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 108.9395 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 126.3639 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 107.3854 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 126.2132 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 124.1766 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 111.6153 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 124.2037 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 101.8701 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -7.9195 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 170.9742 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 171.4882 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -9.6181 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -1.641 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 119.3805 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -123.2981 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 178.9512 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,11) -60.0273 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 57.2941 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -177.4247 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) 61.3566 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) -56.9287 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 1.4691 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) -119.7496 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) 121.9652 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,9) 94.6572 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,12) -27.8249 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,19) -154.7238 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,9) -141.1482 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,12) 96.3697 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,19) -30.5293 calculate D2E/DX2 analytically ! ! D23 D(13,5,11,9) -23.9419 calculate D2E/DX2 analytically ! ! D24 D(13,5,11,12) -146.4239 calculate D2E/DX2 analytically ! ! D25 D(13,5,11,19) 86.6771 calculate D2E/DX2 analytically ! ! D26 D(1,5,13,14) 80.4997 calculate D2E/DX2 analytically ! ! D27 D(1,5,13,15) -159.9988 calculate D2E/DX2 analytically ! ! D28 D(1,5,13,16) -40.1517 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) -45.6633 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) 73.8382 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,16) -166.3147 calculate D2E/DX2 analytically ! ! D32 D(11,5,13,14) -164.7401 calculate D2E/DX2 analytically ! ! D33 D(11,5,13,15) -45.2386 calculate D2E/DX2 analytically ! ! D34 D(11,5,13,16) 74.6084 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 104.8493 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -18.6408 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,20) -128.1283 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -16.1315 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -139.6216 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,20) 110.8909 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -141.8352 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 94.6748 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,20) -14.8127 calculate D2E/DX2 analytically ! ! D44 D(3,7,16,13) 69.5571 calculate D2E/DX2 analytically ! ! D45 D(3,7,16,17) -48.7679 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,18) -169.4697 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,13) -172.9303 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,17) 68.7446 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,18) -51.9571 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,13) -49.4158 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,17) -167.7409 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,18) 71.5573 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,5) -33.5009 calculate D2E/DX2 analytically ! ! D54 D(7,9,11,12) 90.5614 calculate D2E/DX2 analytically ! ! D55 D(7,9,11,19) -146.1195 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,5) -148.8927 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) -24.8303 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) 98.4887 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,5) 90.2605 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) -145.6772 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) -22.3581 calculate D2E/DX2 analytically ! ! D62 D(7,9,20,22) -68.4384 calculate D2E/DX2 analytically ! ! D63 D(7,9,20,23) 112.2953 calculate D2E/DX2 analytically ! ! D64 D(10,9,20,22) 56.9297 calculate D2E/DX2 analytically ! ! D65 D(10,9,20,23) -122.3365 calculate D2E/DX2 analytically ! ! D66 D(11,9,20,22) -177.1173 calculate D2E/DX2 analytically ! ! D67 D(11,9,20,23) 3.6165 calculate D2E/DX2 analytically ! ! D68 D(5,11,19,21) 111.4509 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,23) -70.6705 calculate D2E/DX2 analytically ! ! D70 D(9,11,19,21) -142.0254 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,23) 35.8531 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,21) -17.6666 calculate D2E/DX2 analytically ! ! D73 D(12,11,19,23) 160.2119 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,7) -25.9573 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) 88.3628 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) -150.6749 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,7) -150.1355 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -35.8154 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 85.147 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,7) 90.1778 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -155.5022 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -34.5398 calculate D2E/DX2 analytically ! ! D83 D(11,19,23,20) -31.4574 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 146.4252 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) 17.4676 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -161.7984 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.444571 0.828271 -0.339342 2 1 0 2.164641 1.479665 -0.788881 3 6 0 1.298472 -0.507397 -0.605464 4 1 0 1.841800 -0.971223 -1.402057 5 6 0 0.427550 1.224016 0.666284 6 1 0 0.461590 2.251321 0.963583 7 6 0 0.314405 -1.361564 0.323215 8 1 0 0.344385 -2.386493 0.017400 9 6 0 -1.858041 -0.580506 0.201725 10 1 0 -2.406601 -1.274691 -0.400014 11 6 0 -1.616235 0.749447 -0.337723 12 1 0 -1.631269 0.787717 -1.406933 13 6 0 0.568768 0.349672 1.985870 14 1 0 1.348391 0.694276 2.632659 15 1 0 -0.379805 0.446120 2.471468 16 6 0 0.873178 -1.134804 1.673912 17 1 0 1.924656 -1.314794 1.590862 18 1 0 0.474573 -1.756210 2.448424 19 6 0 -2.675126 1.647607 0.277827 20 6 0 -2.640562 -0.247459 1.499006 21 8 0 -3.280671 2.589243 -0.296809 22 8 0 -3.022595 -1.107362 2.334583 23 8 0 -2.895048 1.192652 1.622224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.369735 2.175386 0.000000 4 H 2.127283 2.546971 1.070000 0.000000 5 C 1.483991 2.280427 2.318111 3.331247 0.000000 6 H 2.165395 2.562609 3.282195 4.229186 1.070000 7 C 2.551791 3.568293 1.600136 2.337064 2.610694 8 H 3.416486 4.348631 2.197553 2.502018 3.669297 9 C 3.631067 4.626831 3.258906 4.051370 2.948905 10 H 4.388354 5.351069 3.789262 4.375511 3.925931 11 C 3.061821 3.877084 3.185413 4.006435 2.326006 12 H 3.256100 3.907648 3.301977 3.893084 2.954204 13 C 2.530355 3.394545 2.825251 3.852716 1.589254 14 H 2.976574 3.604170 3.454266 4.392752 2.234995 15 H 3.372690 4.262898 3.632261 4.684932 2.125002 16 C 2.869381 3.816894 2.402098 3.229020 2.603446 17 H 2.923850 3.678284 2.422364 3.013714 3.088969 18 H 3.923274 4.879279 3.400673 4.160735 3.472749 19 C 4.245481 4.958771 4.605835 5.484788 3.155460 20 C 4.607063 5.595298 4.473516 5.388095 3.503138 21 O 5.042890 5.578953 5.536515 6.335472 4.067222 22 O 5.554468 6.584539 5.260746 6.135418 4.485760 23 O 4.776275 5.612153 5.043646 6.022156 3.457523 6 7 8 9 10 6 H 0.000000 7 C 3.672148 0.000000 8 H 4.734798 1.070000 0.000000 9 C 3.739031 2.311781 2.854163 0.000000 10 H 4.745384 2.816820 2.996375 1.070000 0.000000 11 C 2.875131 2.936082 3.715409 1.455420 2.173866 12 H 3.484471 3.376162 4.000943 2.123967 2.422509 13 C 2.161672 2.399469 3.378138 3.152428 4.145336 14 H 2.448800 3.260236 4.163982 4.220867 5.212859 15 H 2.498082 2.892169 3.817145 2.896701 3.913374 16 C 3.484223 1.479199 2.142517 3.151847 3.883000 17 H 3.905281 2.049885 2.474183 4.096056 4.767073 18 H 4.273784 2.167467 2.514773 3.445435 4.080027 19 C 3.267065 4.241988 5.045714 2.374428 3.011876 20 C 4.019195 3.369798 3.959865 1.551192 2.171685 21 O 3.963243 5.377535 6.164228 3.509946 3.962908 22 O 5.029904 3.904585 4.282764 2.486533 2.808107 23 O 3.580727 4.302561 5.087206 2.497457 3.227352 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 3.214521 4.067328 0.000000 14 H 4.197049 5.020499 1.070000 0.000000 15 H 3.084205 4.089602 1.070000 1.753347 0.000000 16 C 3.714062 4.411343 1.547143 2.119093 2.169189 17 H 4.529729 5.104110 2.182867 2.335334 3.030978 18 H 4.290969 5.076408 2.158140 2.608138 2.362361 19 C 1.518829 2.160431 3.889074 4.758441 3.394720 20 C 2.327368 3.245726 3.300515 4.252503 2.556903 21 O 2.481304 2.682983 5.004447 5.796628 4.546576 22 O 3.544969 4.418829 3.891328 4.737116 3.068612 23 O 2.381845 3.307098 3.583417 4.390459 2.757711 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.741551 0.000000 19 C 4.720310 5.626533 5.120358 0.000000 20 C 3.628269 4.689228 3.589121 2.254717 0.000000 21 O 5.916649 6.774972 6.365621 1.258400 3.417832 22 O 3.951492 5.007139 3.558672 3.455551 1.258400 23 O 4.429362 5.433030 4.553322 1.436229 1.467605 21 22 23 21 O 0.000000 22 O 4.544856 0.000000 23 O 2.404550 2.411179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.189299 -1.588240 0.144736 2 1 0 -2.691515 -2.506556 0.366941 3 6 0 -2.501211 -0.733729 -0.879323 4 1 0 -3.221219 -1.006715 -1.622268 5 6 0 -1.029007 -1.034432 0.885849 6 1 0 -0.708468 -1.616692 1.724377 7 6 0 -1.780492 0.694317 -0.920369 8 1 0 -2.161307 1.256249 -1.747480 9 6 0 0.512943 0.481984 -1.118873 10 1 0 0.763369 0.728459 -2.129535 11 6 0 0.674354 -0.900154 -0.692389 12 1 0 0.623465 -1.605407 -1.495463 13 6 0 -1.348589 0.426155 1.424626 14 1 0 -1.926526 0.420974 2.325104 15 1 0 -0.387028 0.857921 1.608689 16 6 0 -2.137000 1.269740 0.394857 17 1 0 -3.193470 1.134966 0.497851 18 1 0 -1.905003 2.306382 0.523118 19 6 0 2.007870 -0.959578 0.032211 20 6 0 1.452809 1.219746 -0.129653 21 8 0 2.841336 -1.901216 -0.014943 22 8 0 1.596709 2.469255 -0.089771 23 8 0 2.166134 0.278907 0.742043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426983 0.6853986 0.5463501 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.4907783296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.133859720354 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.73D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.79D-04 Max=1.09D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.05D-05 Max=5.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.84D-06 Max=1.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.59D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.09D-07 Max=4.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=6.00D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.38D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.82D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49799 -1.43554 -1.40449 -1.35112 -1.22226 Alpha occ. eigenvalues -- -1.19298 -1.12425 -0.95208 -0.87962 -0.85726 Alpha occ. eigenvalues -- -0.80614 -0.80123 -0.68633 -0.66325 -0.65619 Alpha occ. eigenvalues -- -0.64080 -0.61777 -0.59872 -0.56922 -0.55680 Alpha occ. eigenvalues -- -0.54791 -0.53238 -0.52027 -0.51854 -0.49857 Alpha occ. eigenvalues -- -0.48738 -0.46451 -0.45526 -0.44909 -0.43113 Alpha occ. eigenvalues -- -0.42196 -0.41817 -0.37293 -0.33872 Alpha virt. eigenvalues -- -0.04668 -0.04171 0.01932 0.03158 0.04062 Alpha virt. eigenvalues -- 0.05645 0.09438 0.10306 0.11235 0.11500 Alpha virt. eigenvalues -- 0.11841 0.12946 0.13352 0.14136 0.14228 Alpha virt. eigenvalues -- 0.15078 0.15180 0.15432 0.15815 0.16345 Alpha virt. eigenvalues -- 0.16358 0.16394 0.16963 0.17505 0.18147 Alpha virt. eigenvalues -- 0.18574 0.21774 0.22424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157361 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.843127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159835 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.024308 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884318 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.017499 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887065 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163647 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.208369 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856955 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.154447 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894612 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.898326 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.162761 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890751 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.696362 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.713497 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.269265 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268958 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.235599 Mulliken charges: 1 1 C -0.157361 2 H 0.156873 3 C -0.159835 4 H 0.138900 5 C -0.024308 6 H 0.115682 7 C -0.017499 8 H 0.112935 9 C -0.163647 10 H 0.150057 11 C -0.208369 12 H 0.143045 13 C -0.154447 14 H 0.105388 15 H 0.101674 16 C -0.162761 17 H 0.098105 18 H 0.109249 19 C 0.303638 20 C 0.286503 21 O -0.269265 22 O -0.268958 23 O -0.235599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000488 3 C -0.020935 5 C 0.091375 7 C 0.095436 9 C -0.013590 11 C -0.065324 13 C 0.052615 16 C 0.044593 19 C 0.303638 20 C 0.286503 21 O -0.269265 22 O -0.268958 23 O -0.235599 APT charges: 1 1 C -0.157361 2 H 0.156873 3 C -0.159835 4 H 0.138900 5 C -0.024308 6 H 0.115682 7 C -0.017499 8 H 0.112935 9 C -0.163647 10 H 0.150057 11 C -0.208369 12 H 0.143045 13 C -0.154447 14 H 0.105388 15 H 0.101674 16 C -0.162761 17 H 0.098105 18 H 0.109249 19 C 0.303638 20 C 0.286503 21 O -0.269265 22 O -0.268958 23 O -0.235599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000488 3 C -0.020935 5 C 0.091375 7 C 0.095436 9 C -0.013590 11 C -0.065324 13 C 0.052615 16 C 0.044593 19 C 0.303638 20 C 0.286503 21 O -0.269265 22 O -0.268958 23 O -0.235599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1775 Y= -0.9297 Z= -1.1684 Tot= 6.3554 N-N= 4.524907783296D+02 E-N=-8.083380423896D+02 KE=-4.643405372217D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.387 -6.662 95.899 -3.219 -10.328 67.397 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 -0.065982232 -0.041469565 0.031256360 2 1 0.004431333 0.012924811 -0.008087413 3 6 -0.053947448 -0.010352911 0.035469601 4 1 0.003214735 -0.015476945 -0.010519873 5 6 0.028564029 -0.032578769 0.009497987 6 1 -0.017538536 0.025007192 -0.003625288 7 6 0.034446233 0.053682692 -0.057332273 8 1 -0.021045132 -0.019857064 -0.011041949 9 6 0.035838682 0.036715556 0.039738173 10 1 0.006083473 -0.025936522 -0.010321883 11 6 0.012109306 0.002069977 0.033698807 12 1 0.020774301 0.011530063 -0.022232099 13 6 -0.011507927 -0.007281214 -0.068011721 14 1 0.024197901 0.020703190 0.014020660 15 1 -0.031627010 0.000189996 0.019405780 16 6 -0.045378366 0.050801331 -0.009486866 17 1 0.039681480 -0.005153691 0.004320994 18 1 -0.015762802 -0.021026794 0.023184693 19 6 0.008827709 0.039219527 -0.019099060 20 6 0.005838868 -0.046534645 0.034306013 21 8 0.031129783 -0.056634412 0.056101056 22 8 0.016280771 0.075035205 -0.042574784 23 8 -0.008629153 -0.045577010 -0.038666914 ------------------------------------------------------------------- Cartesian Forces: Max 0.075035205 RMS 0.031749108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084486063 RMS 0.018491269 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 --- -0.05624 -0.00986 0.00195 0.00385 0.00725 Eigenvalues --- 0.00924 0.01009 0.01382 0.01605 0.01749 Eigenvalues --- 0.01887 0.02119 0.02504 0.02636 0.02832 Eigenvalues --- 0.02986 0.03120 0.03292 0.03452 0.03730 Eigenvalues --- 0.03845 0.04018 0.04234 0.04409 0.04560 Eigenvalues --- 0.04882 0.05995 0.06596 0.06721 0.07123 Eigenvalues --- 0.08169 0.08885 0.09585 0.09626 0.10046 Eigenvalues --- 0.11548 0.13087 0.14288 0.16053 0.18837 Eigenvalues --- 0.19519 0.20770 0.23912 0.26637 0.30718 Eigenvalues --- 0.30962 0.33861 0.35589 0.39117 0.39882 Eigenvalues --- 0.40026 0.40110 0.40169 0.40618 0.40638 Eigenvalues --- 0.41486 0.42463 0.44321 0.48208 0.51175 Eigenvalues --- 0.64155 0.93765 0.94501 Eigenvectors required to have negative eigenvalues: R7 R10 R5 D58 R13 1 0.63055 0.62808 -0.15832 0.11051 -0.10827 R3 D65 D16 D7 D56 1 -0.08817 -0.08482 0.08480 -0.07912 0.07484 RFO step: Lambda0=3.043413023D-02 Lambda=-1.41311239D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03587962 RMS(Int)= 0.00096635 Iteration 2 RMS(Cart)= 0.00106139 RMS(Int)= 0.00043966 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00043966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01425 0.00000 0.01031 0.01031 2.03231 R2 2.58842 -0.00308 0.00000 0.01387 0.01415 2.60257 R3 2.80434 -0.04060 0.00000 -0.04024 -0.03992 2.76442 R4 2.02201 0.01617 0.00000 0.01228 0.01228 2.03429 R5 3.02382 -0.07193 0.00000 -0.13010 -0.13008 2.89374 R6 2.02201 0.02244 0.00000 0.01487 0.01487 2.03688 R7 4.39551 -0.06718 0.00000 -0.06904 -0.06914 4.32638 R8 3.00325 -0.04355 0.00000 -0.03829 -0.03886 2.96439 R9 2.02201 0.02159 0.00000 0.01288 0.01288 2.03489 R10 4.36863 -0.06566 0.00000 0.19377 0.19340 4.56203 R11 2.79528 0.01090 0.00000 0.00311 0.00391 2.79919 R12 2.02201 0.01951 0.00000 0.00815 0.00815 2.03016 R13 2.75035 -0.00656 0.00000 -0.02498 -0.02516 2.72518 R14 2.93133 -0.02699 0.00000 -0.02634 -0.02637 2.90496 R15 2.02201 0.02234 0.00000 0.01193 0.01193 2.03394 R16 2.87017 -0.02796 0.00000 -0.00911 -0.00917 2.86101 R17 2.02201 0.03277 0.00000 0.01907 0.01907 2.04108 R18 2.02201 0.03686 0.00000 0.02104 0.02104 2.04305 R19 2.92368 -0.00899 0.00000 -0.00578 -0.00562 2.91806 R20 2.02201 0.03953 0.00000 0.02196 0.02196 2.04397 R21 2.02201 0.03487 0.00000 0.01828 0.01828 2.04029 R22 2.37803 -0.08298 0.00000 -0.02381 -0.02381 2.35422 R23 2.71408 -0.03142 0.00000 -0.01649 -0.01642 2.69766 R24 2.37803 -0.08449 0.00000 -0.02319 -0.02319 2.35484 R25 2.77337 -0.04822 0.00000 -0.02493 -0.02496 2.74841 A1 2.19419 -0.00293 0.00000 -0.01255 -0.01268 2.18150 A2 2.19390 -0.01090 0.00000 -0.00864 -0.00878 2.18511 A3 1.89505 0.01383 0.00000 0.02113 0.02137 1.91642 A4 2.10968 0.01166 0.00000 -0.00395 -0.00388 2.10580 A5 2.06391 -0.00355 0.00000 0.00146 0.00131 2.06522 A6 2.10943 -0.00813 0.00000 0.00259 0.00266 2.11208 A7 2.00702 0.01440 0.00000 0.01232 0.01183 2.01885 A8 1.82892 -0.02289 0.00000 -0.01725 -0.01649 1.81242 A9 1.93377 0.01120 0.00000 0.01972 0.01888 1.95264 A10 1.92173 -0.00351 0.00000 -0.02032 -0.02052 1.90120 A11 1.86991 -0.00165 0.00000 0.00502 0.00530 1.87522 A12 1.90099 0.00192 0.00000 -0.00070 -0.00087 1.90012 A13 1.90521 0.00193 0.00000 0.02681 0.02573 1.93094 A14 1.94665 -0.00477 0.00000 -0.02911 -0.02880 1.91785 A15 1.78832 0.01203 0.00000 0.04729 0.04590 1.83422 A16 1.91234 -0.00437 0.00000 -0.00441 -0.00394 1.90840 A17 1.97930 0.01240 0.00000 0.02510 0.02304 2.00234 A18 1.92963 -0.01622 0.00000 -0.06288 -0.06224 1.86738 A19 1.86725 -0.01090 0.00000 -0.03332 -0.03249 1.83476 A20 1.74374 -0.00248 0.00000 -0.03645 -0.03685 1.70689 A21 2.09746 0.00154 0.00000 0.00999 0.01008 2.10753 A22 2.05961 0.00590 0.00000 0.02576 0.02450 2.08411 A23 1.92942 0.00532 0.00000 0.02114 0.02037 1.94979 A24 1.76970 0.00145 0.00000 0.01385 0.01396 1.78366 A25 1.74410 0.00096 0.00000 0.02210 0.02200 1.76610 A26 2.02236 -0.00453 0.00000 -0.03027 -0.03067 1.99170 A27 1.89336 -0.01234 0.00000 -0.02835 -0.02809 1.86527 A28 1.98310 0.00593 0.00000 0.01960 0.01987 2.00297 A29 1.84869 -0.00434 0.00000 -0.00250 -0.00255 1.84614 A30 1.95415 0.01234 0.00000 0.01965 0.01892 1.97307 A31 1.97085 -0.00409 0.00000 -0.00514 -0.00499 1.96585 A32 1.82188 0.00019 0.00000 0.00204 0.00247 1.82436 A33 1.95837 -0.00123 0.00000 0.00149 0.00044 1.95880 A34 1.92045 0.00016 0.00000 -0.00056 -0.00072 1.91973 A35 1.86245 0.00282 0.00000 -0.00224 -0.00186 1.86059 A36 1.93096 0.00215 0.00000 0.00471 0.00491 1.93586 A37 1.83059 0.00226 0.00000 0.01129 0.01195 1.84254 A38 1.84892 -0.00005 0.00000 -0.00545 -0.00546 1.84347 A39 2.01663 0.00078 0.00000 0.00063 0.00024 2.01686 A40 1.95024 -0.00327 0.00000 -0.00595 -0.00626 1.94398 A41 1.91557 0.00013 0.00000 -0.00054 -0.00064 1.91493 A42 1.90135 -0.00001 0.00000 -0.00021 -0.00012 1.90124 A43 2.20547 0.02623 0.00000 0.02314 0.02317 2.22864 A44 1.87423 -0.00332 0.00000 -0.00158 -0.00184 1.87239 A45 2.20284 -0.02310 0.00000 -0.02220 -0.02212 2.18072 A46 2.16729 0.03072 0.00000 0.03781 0.03789 2.20518 A47 1.94805 -0.00480 0.00000 -0.00789 -0.00807 1.93998 A48 2.16776 -0.02594 0.00000 -0.02985 -0.02977 2.13800 A49 1.77797 0.01770 0.00000 0.01420 0.01425 1.79222 D1 -0.13822 0.00427 0.00000 -0.00724 -0.00745 -0.14567 D2 2.98406 0.00302 0.00000 -0.00128 -0.00152 2.98255 D3 2.99303 0.00352 0.00000 -0.01449 -0.01445 2.97858 D4 -0.16787 0.00226 0.00000 -0.00853 -0.00852 -0.17639 D5 -0.02864 0.00900 0.00000 -0.00328 -0.00330 -0.03194 D6 2.08358 -0.00300 0.00000 -0.03356 -0.03358 2.05000 D7 -2.15196 -0.00813 0.00000 -0.03439 -0.03480 -2.18676 D8 3.12329 0.00969 0.00000 0.00400 0.00375 3.12704 D9 -1.04767 -0.00231 0.00000 -0.02628 -0.02653 -1.07420 D10 0.99997 -0.00743 0.00000 -0.02710 -0.02776 0.97222 D11 -3.09664 -0.00537 0.00000 -0.01864 -0.01914 -3.11579 D12 1.07087 0.00189 0.00000 -0.01234 -0.01245 1.05842 D13 -0.99359 0.01626 0.00000 0.04794 0.04840 -0.94520 D14 0.02564 -0.00640 0.00000 -0.01275 -0.01326 0.01238 D15 -2.09002 0.00087 0.00000 -0.00646 -0.00657 -2.09660 D16 2.12869 0.01523 0.00000 0.05382 0.05428 2.18297 D17 1.65208 -0.00208 0.00000 0.02355 0.02327 1.67535 D18 -0.48564 -0.00766 0.00000 -0.00002 0.00021 -0.48543 D19 -2.70044 -0.01031 0.00000 0.02127 0.02055 -2.67989 D20 -2.46350 -0.00094 0.00000 0.01615 0.01628 -2.44722 D21 1.68197 -0.00652 0.00000 -0.00742 -0.00678 1.67518 D22 -0.53284 -0.00916 0.00000 0.01387 0.01356 -0.51928 D23 -0.41786 -0.00382 0.00000 0.01015 0.01055 -0.40732 D24 -2.55558 -0.00940 0.00000 -0.01342 -0.01251 -2.56809 D25 1.51280 -0.01204 0.00000 0.00787 0.00783 1.52063 D26 1.40498 0.01965 0.00000 0.03851 0.03822 1.44321 D27 -2.79251 0.01778 0.00000 0.03637 0.03624 -2.75626 D28 -0.70078 0.01983 0.00000 0.04408 0.04393 -0.65686 D29 -0.79698 -0.00468 0.00000 0.00653 0.00638 -0.79060 D30 1.28872 -0.00655 0.00000 0.00438 0.00439 1.29311 D31 -2.90274 -0.00449 0.00000 0.01209 0.01208 -2.89066 D32 -2.87526 -0.00062 0.00000 0.02823 0.02824 -2.84701 D33 -0.78956 -0.00249 0.00000 0.02609 0.02626 -0.76330 D34 1.30216 -0.00044 0.00000 0.03380 0.03395 1.33611 D35 1.82996 -0.00198 0.00000 0.00166 0.00155 1.83152 D36 -0.32534 -0.00293 0.00000 0.00399 0.00316 -0.32218 D37 -2.23626 -0.00362 0.00000 0.00791 0.00740 -2.22886 D38 -0.28155 0.00164 0.00000 -0.01011 -0.00943 -0.29098 D39 -2.43686 0.00069 0.00000 -0.00778 -0.00782 -2.44468 D40 1.93541 0.00000 0.00000 -0.00386 -0.00359 1.93183 D41 -2.47549 0.00036 0.00000 0.00537 0.00621 -2.46928 D42 1.65239 -0.00059 0.00000 0.00770 0.00782 1.66021 D43 -0.25853 -0.00128 0.00000 0.01162 0.01206 -0.24647 D44 1.21400 -0.00899 0.00000 -0.03166 -0.03279 1.18121 D45 -0.85116 -0.00631 0.00000 -0.02771 -0.02875 -0.87991 D46 -2.95780 -0.00674 0.00000 -0.02387 -0.02480 -2.98260 D47 -3.01820 0.00646 0.00000 0.04064 0.04094 -2.97726 D48 1.19982 0.00914 0.00000 0.04460 0.04499 1.24481 D49 -0.90682 0.00870 0.00000 0.04843 0.04894 -0.85789 D50 -0.86247 -0.00261 0.00000 0.00507 0.00524 -0.85723 D51 -2.92763 0.00007 0.00000 0.00902 0.00929 -2.91834 D52 1.24891 -0.00036 0.00000 0.01286 0.01324 1.26215 D53 -0.58470 -0.01241 0.00000 -0.01829 -0.01798 -0.60268 D54 1.58060 -0.01425 0.00000 -0.03050 -0.03022 1.55038 D55 -2.55027 0.00194 0.00000 0.00479 0.00495 -2.54532 D56 -2.59867 -0.00011 0.00000 0.03526 0.03593 -2.56274 D57 -0.43337 -0.00194 0.00000 0.02306 0.02369 -0.40968 D58 1.71895 0.01424 0.00000 0.05835 0.05886 1.77781 D59 1.57534 -0.01115 0.00000 -0.01585 -0.01571 1.55963 D60 -2.54255 -0.01298 0.00000 -0.02806 -0.02794 -2.57049 D61 -0.39022 0.00320 0.00000 0.00724 0.00722 -0.38300 D62 -1.19448 0.00082 0.00000 -0.01703 -0.01733 -1.21181 D63 1.95992 0.00239 0.00000 -0.02297 -0.02338 1.93655 D64 0.99361 -0.00841 0.00000 -0.03589 -0.03570 0.95791 D65 -2.13518 -0.00685 0.00000 -0.04183 -0.04175 -2.17692 D66 -3.09128 0.00225 0.00000 0.01416 0.01432 -3.07696 D67 0.06312 0.00382 0.00000 0.00822 0.00827 0.07139 D68 1.94519 -0.00131 0.00000 -0.01900 -0.01891 1.92628 D69 -1.23343 -0.00733 0.00000 -0.03776 -0.03775 -1.27119 D70 -2.47881 -0.00700 0.00000 -0.00644 -0.00637 -2.48518 D71 0.62575 -0.01302 0.00000 -0.02520 -0.02521 0.60055 D72 -0.30834 0.00507 0.00000 0.02845 0.02899 -0.27935 D73 2.79623 -0.00094 0.00000 0.00969 0.01015 2.80637 D74 -0.45304 0.00350 0.00000 0.01750 0.01723 -0.43581 D75 1.54222 0.00316 0.00000 0.01458 0.01448 1.55670 D76 -2.62977 0.00109 0.00000 0.01003 0.00981 -2.61996 D77 -2.62036 0.00746 0.00000 0.02457 0.02450 -2.59585 D78 -0.62510 0.00711 0.00000 0.02165 0.02175 -0.60335 D79 1.48609 0.00504 0.00000 0.01711 0.01708 1.50318 D80 1.57390 0.00435 0.00000 0.02397 0.02375 1.59765 D81 -2.71402 0.00401 0.00000 0.02105 0.02100 -2.69303 D82 -0.60283 0.00193 0.00000 0.01650 0.01633 -0.58650 D83 -0.54904 0.00718 0.00000 0.02341 0.02360 -0.52543 D84 2.55560 0.00252 0.00000 0.00591 0.00663 2.56223 D85 0.30487 -0.00733 0.00000 -0.01831 -0.01844 0.28643 D86 -2.82391 -0.00626 0.00000 -0.02484 -0.02480 -2.84871 Item Value Threshold Converged? Maximum Force 0.084486 0.000450 NO RMS Force 0.018491 0.000300 NO Maximum Displacement 0.147993 0.001800 NO RMS Displacement 0.035914 0.001200 NO Predicted change in Energy=-3.235300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395599 0.815741 -0.339421 2 1 0 2.092621 1.483842 -0.813133 3 6 0 1.285546 -0.530687 -0.607310 4 1 0 1.824825 -0.973026 -1.427290 5 6 0 0.407413 1.203160 0.667243 6 1 0 0.420102 2.240731 0.958937 7 6 0 0.392719 -1.381549 0.300314 8 1 0 0.416959 -2.414264 -0.003736 9 6 0 -1.880302 -0.573670 0.207050 10 1 0 -2.407417 -1.288864 -0.396931 11 6 0 -1.600681 0.735946 -0.328103 12 1 0 -1.581657 0.789086 -1.402935 13 6 0 0.537433 0.345641 1.974354 14 1 0 1.304409 0.714897 2.639183 15 1 0 -0.431345 0.424277 2.447786 16 6 0 0.886153 -1.128315 1.673833 17 1 0 1.956302 -1.279607 1.631414 18 1 0 0.472612 -1.764392 2.442006 19 6 0 -2.624959 1.661742 0.293096 20 6 0 -2.649593 -0.240499 1.495573 21 8 0 -3.208477 2.622344 -0.244278 22 8 0 -3.053728 -1.056374 2.346371 23 8 0 -2.873501 1.191350 1.617798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075454 0.000000 3 C 1.377223 2.179922 0.000000 4 H 2.137143 2.546586 1.076500 0.000000 5 C 1.462866 2.260580 2.324183 3.336452 0.000000 6 H 2.160538 2.551555 3.298921 4.242117 1.077868 7 C 2.498622 3.512819 1.531302 2.280884 2.610666 8 H 3.391659 4.319514 2.160234 2.466934 3.679139 9 C 3.600086 4.588926 3.269193 4.069216 2.933009 10 H 4.346907 5.302024 3.775853 4.367295 3.907162 11 C 2.997364 3.799353 3.164272 3.982824 2.289420 12 H 3.161618 3.785614 3.255099 3.835330 2.900602 13 C 2.512170 3.388834 2.827121 3.868777 1.568689 14 H 2.981705 3.623678 3.477290 4.433521 2.220709 15 H 3.355516 4.257543 3.632255 4.696697 2.116721 16 C 2.844659 3.803148 2.391713 3.243792 2.584220 17 H 2.930710 3.692024 2.454115 3.076840 3.081042 18 H 3.904527 4.875591 3.388395 4.174469 3.458381 19 C 4.157004 4.848810 4.572694 5.449983 3.089590 20 C 4.565788 5.549060 4.471201 5.394454 3.480742 21 O 4.946755 5.451735 5.501784 6.297645 3.989938 22 O 5.524021 6.551341 5.275403 6.168285 4.461442 23 O 4.711369 5.536907 5.021372 6.002612 3.415858 6 7 8 9 10 6 H 0.000000 7 C 3.681772 0.000000 8 H 4.753497 1.076817 0.000000 9 C 3.711878 2.414123 2.951207 0.000000 10 H 4.721364 2.887128 3.065653 1.074312 0.000000 11 C 2.829207 2.975288 3.754984 1.442106 2.180691 12 H 3.419466 3.392768 4.026621 2.130339 2.451896 13 C 2.153185 2.409676 3.397709 3.132720 4.119070 14 H 2.435856 3.270561 4.190971 4.209282 5.197182 15 H 2.498227 2.924333 3.845373 2.848906 3.864211 16 C 3.475450 1.481270 2.165190 3.179993 3.893770 17 H 3.899348 2.055970 2.516097 4.152913 4.812101 18 H 4.271213 2.177108 2.531223 3.456740 4.071887 19 C 3.170326 4.285797 5.094625 2.357750 3.038015 20 C 3.983404 3.462124 4.046841 1.537239 2.176991 21 O 3.841866 5.412611 6.210400 3.490308 3.995315 22 O 4.986318 4.021205 4.405966 2.487293 2.827981 23 O 3.518965 4.361624 5.143632 2.468187 3.229215 11 12 13 14 15 11 C 0.000000 12 H 1.076313 0.000000 13 C 3.166256 4.011641 0.000000 14 H 4.152683 4.967252 1.080092 0.000000 15 H 3.028207 4.035387 1.081134 1.770292 0.000000 16 C 3.696967 4.385546 1.544171 2.122326 2.178381 17 H 4.533684 5.099404 2.184543 2.327790 3.044756 18 H 4.268927 5.052113 2.162207 2.622525 2.368003 19 C 1.513979 2.174059 3.815688 4.673390 3.314506 20 C 2.319365 3.256053 3.275656 4.225488 2.503849 21 O 2.480026 2.711063 4.912997 5.684966 4.448726 22 O 3.532218 4.430576 3.873045 4.713438 3.013222 23 O 2.369386 3.309909 3.532255 4.327258 2.690986 16 17 18 19 20 16 C 0.000000 17 H 1.081623 0.000000 18 H 1.079676 1.758811 0.000000 19 C 4.692416 5.606299 5.094228 0.000000 20 C 3.649862 4.723607 3.600853 2.250573 0.000000 21 O 5.874741 6.739316 6.325345 1.245801 3.396366 22 O 3.997517 5.065709 3.597987 3.433356 1.246128 23 O 4.418029 5.425202 4.540066 1.427541 1.454395 21 22 23 21 O 0.000000 22 O 4.502041 0.000000 23 O 2.372188 2.369718 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.141921 -1.567517 0.148767 2 1 0 -2.615757 -2.509329 0.361066 3 6 0 -2.507773 -0.710149 -0.865045 4 1 0 -3.231106 -1.010471 -1.603590 5 6 0 -0.999082 -1.015644 0.876320 6 1 0 -0.642114 -1.607506 1.703407 7 6 0 -1.873521 0.683117 -0.902765 8 1 0 -2.264630 1.255934 -1.726445 9 6 0 0.522031 0.488908 -1.129940 10 1 0 0.728630 0.748288 -2.151794 11 6 0 0.647815 -0.884526 -0.708603 12 1 0 0.555818 -1.608884 -1.499358 13 6 0 -1.293978 0.425238 1.421921 14 1 0 -1.835441 0.413127 2.356410 15 1 0 -0.317261 0.865715 1.566331 16 6 0 -2.135947 1.262708 0.434907 17 1 0 -3.195210 1.128584 0.607766 18 1 0 -1.892711 2.308835 0.545154 19 6 0 1.970157 -0.971006 0.023563 20 6 0 1.465274 1.214757 -0.157037 21 8 0 2.791022 -1.907952 0.005396 22 8 0 1.647115 2.445410 -0.084516 23 8 0 2.160795 0.270092 0.702687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565397 0.6907926 0.5515293 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.9103105856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000613 -0.005056 0.002384 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.101514586837 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053696003 -0.033508153 0.026401756 2 1 0.001552001 0.010615253 -0.008387278 3 6 -0.044190450 -0.011996288 0.028530094 4 1 0.001375962 -0.011213720 -0.010060317 5 6 0.029821794 -0.019889766 0.010785618 6 1 -0.016310572 0.019848786 -0.004902942 7 6 0.040100087 0.040325787 -0.047792271 8 1 -0.021169450 -0.016231208 -0.007096257 9 6 0.022542559 0.036404890 0.029918281 10 1 0.010324600 -0.023932204 -0.007454088 11 6 0.005634935 -0.002643950 0.022328816 12 1 0.020672736 0.010534897 -0.016293907 13 6 -0.011898043 -0.008225364 -0.055566549 14 1 0.017787641 0.018135927 0.010867858 15 1 -0.024243884 -0.001443758 0.016110050 16 6 -0.041797697 0.041467228 -0.007267690 17 1 0.030614287 -0.003293356 0.005980612 18 1 -0.012759484 -0.017099310 0.016738754 19 6 0.014920988 0.029520876 -0.010368473 20 6 0.008388052 -0.035293602 0.025688905 21 8 0.021191436 -0.041390364 0.041841786 22 8 0.012132841 0.054923878 -0.030492149 23 8 -0.010994333 -0.035616480 -0.029510609 ------------------------------------------------------------------- Cartesian Forces: Max 0.055566549 RMS 0.025478319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060713665 RMS 0.014762537 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 --- -0.06536 -0.00920 0.00195 0.00383 0.00725 Eigenvalues --- 0.00923 0.01009 0.01379 0.01603 0.01758 Eigenvalues --- 0.01887 0.02124 0.02516 0.02620 0.02835 Eigenvalues --- 0.02985 0.03187 0.03292 0.03462 0.03729 Eigenvalues --- 0.03844 0.04017 0.04232 0.04409 0.04573 Eigenvalues --- 0.04886 0.06003 0.06662 0.06765 0.07135 Eigenvalues --- 0.08203 0.08954 0.09562 0.09629 0.10033 Eigenvalues --- 0.11578 0.13065 0.14322 0.16043 0.19029 Eigenvalues --- 0.19518 0.20773 0.24139 0.26625 0.30713 Eigenvalues --- 0.30960 0.33816 0.35621 0.39113 0.39882 Eigenvalues --- 0.40026 0.40109 0.40168 0.40618 0.40637 Eigenvalues --- 0.41486 0.42470 0.44319 0.48199 0.51162 Eigenvalues --- 0.64170 0.93765 0.94567 Eigenvectors required to have negative eigenvalues: R10 R7 R5 D58 R13 1 0.67017 0.56771 -0.14803 0.11968 -0.11129 D16 D65 R3 D56 D7 1 0.09585 -0.09099 -0.08895 0.08664 -0.08316 RFO step: Lambda0=1.536616784D-02 Lambda=-1.12451449D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.04199287 RMS(Int)= 0.00103954 Iteration 2 RMS(Cart)= 0.00116099 RMS(Int)= 0.00048142 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00048142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03231 0.01129 0.00000 0.00965 0.00965 2.04196 R2 2.60257 0.00062 0.00000 0.01418 0.01443 2.61700 R3 2.76442 -0.03249 0.00000 -0.03399 -0.03378 2.73063 R4 2.03429 0.01296 0.00000 0.01085 0.01085 2.04514 R5 2.89374 -0.05769 0.00000 -0.10171 -0.10159 2.79216 R6 2.03688 0.01759 0.00000 0.01379 0.01379 2.05067 R7 4.32638 -0.05590 0.00000 -0.14004 -0.14016 4.18622 R8 2.96439 -0.03446 0.00000 -0.03248 -0.03304 2.93136 R9 2.03489 0.01709 0.00000 0.01126 0.01126 2.04615 R10 4.56203 -0.05238 0.00000 0.17129 0.17098 4.73301 R11 2.79919 0.00921 0.00000 0.00207 0.00287 2.80206 R12 2.03016 0.01506 0.00000 0.00711 0.00711 2.03727 R13 2.72518 -0.00552 0.00000 -0.02087 -0.02110 2.70409 R14 2.90496 -0.02072 0.00000 -0.02539 -0.02540 2.87956 R15 2.03394 0.01716 0.00000 0.01058 0.01058 2.04452 R16 2.86101 -0.02107 0.00000 -0.00517 -0.00526 2.85575 R17 2.04108 0.02552 0.00000 0.01746 0.01746 2.05854 R18 2.04305 0.02867 0.00000 0.01921 0.01921 2.06226 R19 2.91806 -0.00689 0.00000 -0.00570 -0.00552 2.91254 R20 2.04397 0.03052 0.00000 0.02021 0.02021 2.06418 R21 2.04029 0.02687 0.00000 0.01671 0.01671 2.05701 R22 2.35422 -0.05989 0.00000 -0.01865 -0.01865 2.33557 R23 2.69766 -0.02327 0.00000 -0.01512 -0.01503 2.68263 R24 2.35484 -0.06071 0.00000 -0.01783 -0.01783 2.33701 R25 2.74841 -0.03734 0.00000 -0.01975 -0.01975 2.72865 A1 2.18150 -0.00296 0.00000 -0.01262 -0.01271 2.16879 A2 2.18511 -0.00904 0.00000 -0.01010 -0.01020 2.17491 A3 1.91642 0.01198 0.00000 0.02262 0.02279 1.93922 A4 2.10580 0.00896 0.00000 -0.00077 -0.00079 2.10501 A5 2.06522 -0.00344 0.00000 -0.00219 -0.00218 2.06303 A6 2.11208 -0.00553 0.00000 0.00306 0.00304 2.11513 A7 2.01885 0.01159 0.00000 0.00894 0.00852 2.02737 A8 1.81242 -0.01986 0.00000 -0.01383 -0.01307 1.79935 A9 1.95264 0.01055 0.00000 0.01868 0.01776 1.97040 A10 1.90120 -0.00345 0.00000 -0.02194 -0.02217 1.87903 A11 1.87522 -0.00013 0.00000 0.00567 0.00598 1.88120 A12 1.90012 -0.00001 0.00000 0.00010 -0.00001 1.90011 A13 1.93094 0.00208 0.00000 0.02623 0.02495 1.95588 A14 1.91785 -0.00524 0.00000 -0.03495 -0.03452 1.88333 A15 1.83422 0.01177 0.00000 0.04529 0.04344 1.87765 A16 1.90840 -0.00366 0.00000 -0.00045 0.00009 1.90849 A17 2.00234 0.00989 0.00000 0.02564 0.02357 2.02592 A18 1.86738 -0.01540 0.00000 -0.06597 -0.06522 1.80216 A19 1.83476 -0.01054 0.00000 -0.03419 -0.03337 1.80140 A20 1.70689 -0.00218 0.00000 -0.03973 -0.04004 1.66685 A21 2.10753 0.00093 0.00000 0.01318 0.01334 2.12087 A22 2.08411 0.00536 0.00000 0.02551 0.02414 2.10825 A23 1.94979 0.00493 0.00000 0.01945 0.01865 1.96844 A24 1.78366 0.00180 0.00000 0.01431 0.01435 1.79801 A25 1.76610 0.00115 0.00000 0.03261 0.03254 1.79864 A26 1.99170 -0.00490 0.00000 -0.03913 -0.03957 1.95212 A27 1.86527 -0.01200 0.00000 -0.02963 -0.02947 1.83580 A28 2.00297 0.00577 0.00000 0.02019 0.02059 2.02355 A29 1.84614 -0.00319 0.00000 -0.00362 -0.00355 1.84258 A30 1.97307 0.01109 0.00000 0.01938 0.01840 1.99147 A31 1.96585 -0.00371 0.00000 -0.00618 -0.00609 1.95976 A32 1.82436 0.00095 0.00000 0.00371 0.00419 1.82855 A33 1.95880 -0.00116 0.00000 0.00142 0.00042 1.95922 A34 1.91973 -0.00026 0.00000 -0.00188 -0.00203 1.91770 A35 1.86059 0.00271 0.00000 0.00026 0.00064 1.86124 A36 1.93586 0.00141 0.00000 0.00267 0.00285 1.93872 A37 1.84254 0.00276 0.00000 0.01399 0.01470 1.85724 A38 1.84347 -0.00008 0.00000 -0.00610 -0.00606 1.83741 A39 2.01686 0.00010 0.00000 -0.00086 -0.00133 2.01553 A40 1.94398 -0.00323 0.00000 -0.00658 -0.00693 1.93705 A41 1.91493 0.00035 0.00000 -0.00039 -0.00046 1.91447 A42 1.90124 -0.00008 0.00000 -0.00039 -0.00030 1.90094 A43 2.22864 0.02207 0.00000 0.02233 0.02239 2.25103 A44 1.87239 -0.00260 0.00000 -0.00054 -0.00089 1.87151 A45 2.18072 -0.01972 0.00000 -0.02277 -0.02264 2.15808 A46 2.20518 0.02574 0.00000 0.03769 0.03778 2.24296 A47 1.93998 -0.00400 0.00000 -0.00743 -0.00761 1.93237 A48 2.13800 -0.02174 0.00000 -0.03023 -0.03014 2.10785 A49 1.79222 0.01435 0.00000 0.01374 0.01376 1.80598 D1 -0.14567 0.00332 0.00000 -0.00989 -0.01005 -0.15573 D2 2.98255 0.00270 0.00000 -0.00177 -0.00189 2.98066 D3 2.97858 0.00224 0.00000 -0.01659 -0.01649 2.96209 D4 -0.17639 0.00161 0.00000 -0.00846 -0.00833 -0.18471 D5 -0.03194 0.00800 0.00000 -0.00485 -0.00490 -0.03684 D6 2.05000 -0.00356 0.00000 -0.03663 -0.03661 2.01340 D7 -2.18676 -0.00996 0.00000 -0.03547 -0.03573 -2.22249 D8 3.12704 0.00902 0.00000 0.00189 0.00160 3.12863 D9 -1.07420 -0.00255 0.00000 -0.02989 -0.03011 -1.10432 D10 0.97222 -0.00894 0.00000 -0.02873 -0.02924 0.94298 D11 -3.11579 -0.00503 0.00000 -0.02587 -0.02642 3.14097 D12 1.05842 0.00162 0.00000 -0.01938 -0.01955 1.03887 D13 -0.94520 0.01576 0.00000 0.04969 0.05017 -0.89503 D14 0.01238 -0.00555 0.00000 -0.01774 -0.01824 -0.00586 D15 -2.09660 0.00111 0.00000 -0.01126 -0.01136 -2.10796 D16 2.18297 0.01525 0.00000 0.05782 0.05836 2.24133 D17 1.67535 -0.00118 0.00000 0.02462 0.02430 1.69965 D18 -0.48543 -0.00635 0.00000 -0.00087 -0.00050 -0.48592 D19 -2.67989 -0.00810 0.00000 0.02401 0.02308 -2.65680 D20 -2.44722 -0.00078 0.00000 0.01565 0.01576 -2.43146 D21 1.67518 -0.00595 0.00000 -0.00983 -0.00903 1.66615 D22 -0.51928 -0.00770 0.00000 0.01504 0.01455 -0.50473 D23 -0.40732 -0.00287 0.00000 0.01026 0.01068 -0.39663 D24 -2.56809 -0.00804 0.00000 -0.01523 -0.01411 -2.58220 D25 1.52063 -0.00979 0.00000 0.00965 0.00947 1.53011 D26 1.44321 0.01811 0.00000 0.03616 0.03585 1.47906 D27 -2.75626 0.01641 0.00000 0.03292 0.03276 -2.72351 D28 -0.65686 0.01808 0.00000 0.03923 0.03907 -0.61778 D29 -0.79060 -0.00428 0.00000 0.00702 0.00688 -0.78372 D30 1.29311 -0.00598 0.00000 0.00378 0.00378 1.29690 D31 -2.89066 -0.00430 0.00000 0.01009 0.01010 -2.88057 D32 -2.84701 -0.00011 0.00000 0.02983 0.02984 -2.81717 D33 -0.76330 -0.00181 0.00000 0.02659 0.02675 -0.73655 D34 1.33611 -0.00014 0.00000 0.03290 0.03306 1.36917 D35 1.83152 -0.00183 0.00000 -0.00376 -0.00402 1.82750 D36 -0.32218 -0.00316 0.00000 -0.00343 -0.00459 -0.32677 D37 -2.22886 -0.00420 0.00000 0.00146 0.00076 -2.22810 D38 -0.29098 0.00127 0.00000 -0.01377 -0.01310 -0.30408 D39 -2.44468 -0.00007 0.00000 -0.01345 -0.01368 -2.45836 D40 1.93183 -0.00110 0.00000 -0.00855 -0.00833 1.92350 D41 -2.46928 0.00126 0.00000 -0.00271 -0.00163 -2.47091 D42 1.66021 -0.00008 0.00000 -0.00239 -0.00220 1.65801 D43 -0.24647 -0.00111 0.00000 0.00251 0.00315 -0.24332 D44 1.18121 -0.00989 0.00000 -0.03768 -0.03882 1.14238 D45 -0.87991 -0.00747 0.00000 -0.03388 -0.03490 -0.91481 D46 -2.98260 -0.00737 0.00000 -0.02848 -0.02940 -3.01201 D47 -2.97726 0.00700 0.00000 0.04274 0.04299 -2.93427 D48 1.24481 0.00942 0.00000 0.04655 0.04691 1.29173 D49 -0.85789 0.00952 0.00000 0.05194 0.05241 -0.80547 D50 -0.85723 -0.00252 0.00000 0.01063 0.01073 -0.84650 D51 -2.91834 -0.00010 0.00000 0.01443 0.01465 -2.90369 D52 1.26215 0.00000 0.00000 0.01983 0.02015 1.28229 D53 -0.60268 -0.01097 0.00000 -0.01901 -0.01889 -0.62157 D54 1.55038 -0.01308 0.00000 -0.03384 -0.03353 1.51685 D55 -2.54532 0.00268 0.00000 0.00199 0.00206 -2.54325 D56 -2.56274 0.00119 0.00000 0.03910 0.03965 -2.52309 D57 -0.40968 -0.00092 0.00000 0.02427 0.02500 -0.38468 D58 1.77781 0.01484 0.00000 0.06010 0.06060 1.83841 D59 1.55963 -0.01018 0.00000 -0.01448 -0.01445 1.54518 D60 -2.57049 -0.01230 0.00000 -0.02931 -0.02910 -2.59959 D61 -0.38300 0.00347 0.00000 0.00652 0.00650 -0.37650 D62 -1.21181 0.00103 0.00000 -0.01783 -0.01813 -1.22994 D63 1.93655 0.00207 0.00000 -0.02270 -0.02309 1.91346 D64 0.95791 -0.00867 0.00000 -0.03688 -0.03665 0.92126 D65 -2.17692 -0.00764 0.00000 -0.04175 -0.04161 -2.21853 D66 -3.07696 0.00210 0.00000 0.01596 0.01605 -3.06090 D67 0.07139 0.00314 0.00000 0.01109 0.01110 0.08249 D68 1.92628 -0.00174 0.00000 -0.02938 -0.02930 1.89698 D69 -1.27119 -0.00747 0.00000 -0.04938 -0.04936 -1.32055 D70 -2.48518 -0.00643 0.00000 -0.00603 -0.00598 -2.49116 D71 0.60055 -0.01216 0.00000 -0.02603 -0.02605 0.57450 D72 -0.27935 0.00594 0.00000 0.02990 0.03050 -0.24885 D73 2.80637 0.00021 0.00000 0.00990 0.01044 2.81681 D74 -0.43581 0.00308 0.00000 0.01954 0.01918 -0.41663 D75 1.55670 0.00296 0.00000 0.01695 0.01678 1.57348 D76 -2.61996 0.00100 0.00000 0.01194 0.01164 -2.60832 D77 -2.59585 0.00658 0.00000 0.02620 0.02609 -2.56976 D78 -0.60335 0.00647 0.00000 0.02361 0.02370 -0.57965 D79 1.50318 0.00450 0.00000 0.01859 0.01855 1.52173 D80 1.59765 0.00445 0.00000 0.02681 0.02655 1.62420 D81 -2.69303 0.00434 0.00000 0.02422 0.02416 -2.66887 D82 -0.58650 0.00237 0.00000 0.01920 0.01901 -0.56749 D83 -0.52543 0.00775 0.00000 0.02624 0.02647 -0.49896 D84 2.56223 0.00389 0.00000 0.00872 0.00950 2.57172 D85 0.28643 -0.00710 0.00000 -0.02187 -0.02198 0.26445 D86 -2.84871 -0.00632 0.00000 -0.02682 -0.02679 -2.87551 Item Value Threshold Converged? Maximum Force 0.060714 0.000450 NO RMS Force 0.014763 0.000300 NO Maximum Displacement 0.182300 0.001800 NO RMS Displacement 0.042113 0.001200 NO Predicted change in Energy=-3.077208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337805 0.804240 -0.347260 2 1 0 2.005805 1.492553 -0.844865 3 6 0 1.275533 -0.553015 -0.615239 4 1 0 1.810426 -0.973649 -1.456787 5 6 0 0.372161 1.180736 0.659603 6 1 0 0.359206 2.228429 0.942018 7 6 0 0.467159 -1.405362 0.280962 8 1 0 0.487349 -2.445439 -0.019435 9 6 0 -1.892798 -0.568941 0.217397 10 1 0 -2.397531 -1.301476 -0.391605 11 6 0 -1.566924 0.721516 -0.308075 12 1 0 -1.505681 0.791942 -1.385953 13 6 0 0.495942 0.341453 1.958266 14 1 0 1.247445 0.740891 2.638224 15 1 0 -0.490718 0.397994 2.421123 16 6 0 0.891442 -1.120607 1.672925 17 1 0 1.977302 -1.239207 1.672770 18 1 0 0.465525 -1.771134 2.434689 19 6 0 -2.557366 1.676204 0.317476 20 6 0 -2.654962 -0.237074 1.494475 21 8 0 -3.112008 2.660114 -0.184344 22 8 0 -3.087130 -1.011291 2.356581 23 8 0 -2.846950 1.188630 1.618874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080559 0.000000 3 C 1.384859 2.184118 0.000000 4 H 2.148328 2.548484 1.082241 0.000000 5 C 1.444988 2.242643 2.333923 3.345010 0.000000 6 H 2.155970 2.538849 3.316796 4.256009 1.085167 7 C 2.456630 3.468836 1.477546 2.238418 2.615395 8 H 3.375079 4.300560 2.134826 2.445951 3.691003 9 C 3.555456 4.536217 3.275952 4.084183 2.896024 10 H 4.288210 5.234636 3.755211 4.353044 3.864920 11 C 2.906171 3.694189 3.130230 3.949635 2.215251 12 H 3.027285 3.621349 3.184033 3.757512 2.803882 13 C 2.497670 3.385596 2.833860 3.888438 1.551207 14 H 2.987522 3.643077 3.501429 4.475010 2.207833 15 H 3.342526 4.254100 3.639170 4.713264 2.111918 16 C 2.825849 3.796008 2.388594 3.265154 2.567616 17 H 2.943663 3.715078 2.489643 3.145234 3.075566 18 H 3.890073 4.876432 3.382602 4.193845 3.445749 19 C 4.046549 4.712462 4.531059 5.408081 2.990764 20 C 4.518684 5.494257 4.472080 5.402978 3.445383 21 O 4.824070 5.290699 5.455308 6.249296 3.878175 22 O 5.494266 6.515864 5.298544 6.207193 4.432991 23 O 4.639570 5.450836 5.001945 5.985507 3.359008 6 7 8 9 10 6 H 0.000000 7 C 3.695008 0.000000 8 H 4.773453 1.082777 0.000000 9 C 3.663588 2.504603 3.040137 0.000000 10 H 4.673155 2.944417 3.125651 1.078075 0.000000 11 C 2.746543 3.001344 3.785888 1.430942 2.188465 12 H 3.310703 3.390996 4.039824 2.138363 2.483249 13 C 2.147588 2.421887 3.417329 3.092818 4.073487 14 H 2.424634 3.282061 4.218245 4.175785 5.161102 15 H 2.502122 2.958024 3.872732 2.785175 3.799417 16 C 3.468939 1.482788 2.186905 3.189810 3.887460 17 H 3.895732 2.060404 2.557052 4.188680 4.837839 18 H 4.270348 2.184567 2.545170 3.453018 4.050384 19 C 3.033381 4.318001 5.135342 2.343575 3.065113 20 C 3.933080 3.547555 4.128306 1.523796 2.180944 21 O 3.674829 5.436455 6.248939 3.474862 4.030835 22 O 4.937004 4.134786 4.525388 2.489620 2.848207 23 O 3.437841 4.416120 5.196928 2.442048 3.231815 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 C 3.088069 3.923422 0.000000 14 H 4.074521 4.876096 1.089334 0.000000 15 H 2.951509 3.959694 1.091299 1.784915 0.000000 16 C 3.655317 4.331372 1.541252 2.126902 2.185478 17 H 4.508849 5.060882 2.185045 2.320685 3.054764 18 H 4.226927 5.005230 2.165855 2.638768 2.370591 19 C 1.511198 2.188523 3.714357 4.553819 3.214060 20 C 2.313419 3.267504 3.236972 4.182505 2.438429 21 O 2.482087 2.741207 4.794191 5.536708 4.333221 22 O 3.523356 4.445132 3.850581 4.683802 2.954929 23 O 2.360041 3.314415 3.465231 4.243066 2.611616 16 17 18 19 20 16 C 0.000000 17 H 1.092318 0.000000 18 H 1.088520 1.774525 0.000000 19 C 4.642593 5.558746 5.050208 0.000000 20 C 3.659160 4.742776 3.602052 2.248440 0.000000 21 O 5.811274 6.674927 6.268496 1.235933 3.379500 22 O 4.038362 5.115468 3.633843 3.414854 1.236693 23 O 4.394436 5.400991 4.516442 1.419585 1.443941 21 22 23 21 O 0.000000 22 O 4.464990 0.000000 23 O 2.342459 2.332714 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.089230 -1.544889 0.145795 2 1 0 -2.530555 -2.510809 0.345392 3 6 0 -2.521774 -0.679897 -0.845430 4 1 0 -3.252727 -1.000645 -1.576234 5 6 0 -0.953638 -0.999294 0.853432 6 1 0 -0.554853 -1.607155 1.659076 7 6 0 -1.963642 0.687940 -0.870930 8 1 0 -2.368467 1.277323 -1.684043 9 6 0 0.519750 0.501504 -1.137469 10 1 0 0.678007 0.773448 -2.168608 11 6 0 0.600460 -0.864639 -0.719458 12 1 0 0.454797 -1.605941 -1.493916 13 6 0 -1.219949 0.420615 1.418392 14 1 0 -1.714924 0.393141 2.388389 15 1 0 -0.230571 0.869924 1.519311 16 6 0 -2.117722 1.259974 0.488371 17 1 0 -3.172664 1.127169 0.738607 18 1 0 -1.862124 2.313659 0.584770 19 6 0 1.916574 -0.987714 0.012947 20 6 0 1.478211 1.208501 -0.186962 21 8 0 2.717874 -1.928678 0.018877 22 8 0 1.707945 2.419361 -0.084747 23 8 0 2.156661 0.253977 0.657761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701943 0.7009786 0.5586195 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7531782851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002293 -0.006936 0.004261 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.710905658727E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041547237 -0.025414798 0.021185676 2 1 -0.000842771 0.008346709 -0.008370968 3 6 -0.032837665 -0.010376147 0.019395910 4 1 -0.000360853 -0.007531898 -0.009350008 5 6 0.030263710 -0.008530775 0.011551310 6 1 -0.014676849 0.015174813 -0.005678004 7 6 0.041997544 0.025498660 -0.035752289 8 1 -0.020432139 -0.013034466 -0.003621892 9 6 0.010543346 0.034055937 0.021384059 10 1 0.013410846 -0.021649117 -0.004929778 11 6 -0.000324686 -0.004885161 0.011554772 12 1 0.019580691 0.009182549 -0.011026009 13 6 -0.011696092 -0.009592104 -0.043568521 14 1 0.012367884 0.015459277 0.007969483 15 1 -0.017471219 -0.002501300 0.013453529 16 6 -0.038166628 0.033140615 -0.005463895 17 1 0.022610762 -0.002025690 0.006745785 18 1 -0.009891312 -0.013535923 0.011400863 19 6 0.018478147 0.020871768 -0.003670498 20 6 0.009510632 -0.026814347 0.018701121 21 8 0.013401659 -0.028036157 0.029960360 22 8 0.008493497 0.038157807 -0.020170891 23 8 -0.012411269 -0.025960249 -0.021700115 ------------------------------------------------------------------- Cartesian Forces: Max 0.043568521 RMS 0.019922683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043639750 RMS 0.011296524 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 --- -0.07140 -0.00812 0.00197 0.00381 0.00724 Eigenvalues --- 0.00916 0.01009 0.01374 0.01599 0.01770 Eigenvalues --- 0.01887 0.02122 0.02520 0.02595 0.02836 Eigenvalues --- 0.02981 0.03239 0.03298 0.03479 0.03723 Eigenvalues --- 0.03842 0.04012 0.04224 0.04393 0.04578 Eigenvalues --- 0.04887 0.06007 0.06679 0.06848 0.07152 Eigenvalues --- 0.08240 0.09089 0.09517 0.09640 0.10015 Eigenvalues --- 0.11618 0.13035 0.14342 0.16036 0.19347 Eigenvalues --- 0.19522 0.20812 0.24643 0.26613 0.30703 Eigenvalues --- 0.30949 0.33794 0.35627 0.39109 0.39882 Eigenvalues --- 0.40027 0.40106 0.40167 0.40617 0.40637 Eigenvalues --- 0.41486 0.42498 0.44315 0.48178 0.51150 Eigenvalues --- 0.64268 0.93765 0.94673 Eigenvectors required to have negative eigenvalues: R10 R7 R5 D58 R13 1 0.69882 0.51017 -0.13148 0.12876 -0.11050 D16 D56 D65 R3 D7 1 0.10627 0.09854 -0.09608 -0.08672 -0.08671 RFO step: Lambda0=5.399901880D-03 Lambda=-8.47005112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.04484172 RMS(Int)= 0.00115250 Iteration 2 RMS(Cart)= 0.00132920 RMS(Int)= 0.00060258 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00060258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04196 0.00865 0.00000 0.00947 0.00947 2.05143 R2 2.61700 0.00361 0.00000 0.01749 0.01787 2.63487 R3 2.73063 -0.02435 0.00000 -0.04677 -0.04574 2.68489 R4 2.04514 0.01002 0.00000 0.01075 0.01075 2.05589 R5 2.79216 -0.04032 0.00000 -0.09692 -0.09751 2.69465 R6 2.05067 0.01335 0.00000 0.01048 0.01048 2.06115 R7 4.18622 -0.04364 0.00000 0.15873 0.15874 4.34496 R8 2.93136 -0.02490 0.00000 -0.04925 -0.04896 2.88240 R9 2.04615 0.01314 0.00000 0.01293 0.01293 2.05908 R10 4.73301 -0.03936 0.00000 -0.12477 -0.12520 4.60782 R11 2.80206 0.00773 0.00000 0.01122 0.01121 2.81327 R12 2.03727 0.01122 0.00000 0.00869 0.00869 2.04596 R13 2.70409 -0.00316 0.00000 -0.02027 -0.02027 2.68382 R14 2.87956 -0.01471 0.00000 -0.01190 -0.01210 2.86746 R15 2.04452 0.01269 0.00000 0.00668 0.00668 2.05120 R16 2.85575 -0.01487 0.00000 -0.02601 -0.02566 2.83010 R17 2.05854 0.01918 0.00000 0.01729 0.01729 2.07583 R18 2.06226 0.02137 0.00000 0.01872 0.01872 2.08098 R19 2.91254 -0.00492 0.00000 -0.00886 -0.00887 2.90367 R20 2.06418 0.02270 0.00000 0.01723 0.01723 2.08141 R21 2.05701 0.01994 0.00000 0.01523 0.01523 2.07224 R22 2.33557 -0.04050 0.00000 -0.01451 -0.01451 2.32107 R23 2.68263 -0.01604 0.00000 -0.00188 -0.00195 2.68068 R24 2.33701 -0.04092 0.00000 -0.01391 -0.01391 2.32310 R25 2.72865 -0.02691 0.00000 -0.03404 -0.03452 2.69414 A1 2.16879 -0.00281 0.00000 -0.01476 -0.01515 2.15364 A2 2.17491 -0.00716 0.00000 -0.00711 -0.00757 2.16734 A3 1.93922 0.00995 0.00000 0.02144 0.02214 1.96135 A4 2.10501 0.00657 0.00000 -0.00738 -0.00690 2.09811 A5 2.06303 -0.00346 0.00000 0.00103 0.00002 2.06306 A6 2.11513 -0.00311 0.00000 0.00640 0.00689 2.12201 A7 2.02737 0.00865 0.00000 0.03155 0.02876 2.05613 A8 1.79935 -0.01659 0.00000 -0.07239 -0.07130 1.72805 A9 1.97040 0.00971 0.00000 0.04149 0.03867 2.00907 A10 1.87903 -0.00323 0.00000 -0.00741 -0.00687 1.87216 A11 1.88120 0.00114 0.00000 0.02821 0.02662 1.90782 A12 1.90011 -0.00161 0.00000 -0.03332 -0.03274 1.86737 A13 1.95588 0.00224 0.00000 0.01586 0.01602 1.97190 A14 1.88333 -0.00555 0.00000 -0.00966 -0.00954 1.87379 A15 1.87765 0.01067 0.00000 0.03719 0.03593 1.91358 A16 1.90849 -0.00304 0.00000 -0.02754 -0.02801 1.88048 A17 2.02592 0.00735 0.00000 -0.00086 -0.00186 2.02406 A18 1.80216 -0.01378 0.00000 -0.01857 -0.01774 1.78442 A19 1.80140 -0.00995 0.00000 -0.04430 -0.04431 1.75708 A20 1.66685 -0.00160 0.00000 0.03305 0.03286 1.69970 A21 2.12087 0.00053 0.00000 -0.02809 -0.02851 2.09236 A22 2.10825 0.00474 0.00000 0.01508 0.01510 2.12335 A23 1.96844 0.00436 0.00000 0.01896 0.01733 1.98578 A24 1.79801 0.00174 0.00000 0.00671 0.00753 1.80553 A25 1.79864 0.00126 0.00000 -0.03699 -0.03718 1.76146 A26 1.95212 -0.00520 0.00000 -0.00667 -0.00592 1.94621 A27 1.83580 -0.01104 0.00000 -0.04645 -0.04627 1.78953 A28 2.02355 0.00558 0.00000 0.02820 0.02709 2.05065 A29 1.84258 -0.00216 0.00000 0.01229 0.01071 1.85329 A30 1.99147 0.00940 0.00000 0.03686 0.03575 2.02722 A31 1.95976 -0.00350 0.00000 -0.01047 -0.01039 1.94937 A32 1.82855 0.00168 0.00000 0.01424 0.01438 1.84292 A33 1.95922 -0.00080 0.00000 -0.00395 -0.00427 1.95495 A34 1.91770 -0.00063 0.00000 -0.00773 -0.00774 1.90995 A35 1.86124 0.00265 0.00000 0.00889 0.00896 1.87020 A36 1.93872 0.00049 0.00000 -0.00164 -0.00156 1.93716 A37 1.85724 0.00313 0.00000 0.01575 0.01552 1.87276 A38 1.83741 -0.00003 0.00000 0.00255 0.00270 1.84010 A39 2.01553 -0.00060 0.00000 -0.01037 -0.01041 2.00513 A40 1.93705 -0.00316 0.00000 -0.01082 -0.01116 1.92589 A41 1.91447 0.00061 0.00000 0.00376 0.00422 1.91870 A42 1.90094 -0.00015 0.00000 -0.00138 -0.00144 1.89950 A43 2.25103 0.01763 0.00000 0.03555 0.03540 2.28642 A44 1.87151 -0.00181 0.00000 -0.00019 0.00006 1.87156 A45 2.15808 -0.01610 0.00000 -0.03593 -0.03602 2.12206 A46 2.24296 0.02045 0.00000 0.02976 0.02999 2.27295 A47 1.93237 -0.00317 0.00000 -0.00442 -0.00488 1.92749 A48 2.10785 -0.01728 0.00000 -0.02534 -0.02511 2.08274 A49 1.80598 0.01123 0.00000 0.01678 0.01637 1.82235 D1 -0.15573 0.00246 0.00000 0.02018 0.01974 -0.13598 D2 2.98066 0.00244 0.00000 0.02909 0.02833 3.00899 D3 2.96209 0.00117 0.00000 0.00126 0.00095 2.96303 D4 -0.18471 0.00116 0.00000 0.01018 0.00953 -0.17518 D5 -0.03684 0.00678 0.00000 0.03078 0.03117 -0.00567 D6 2.01340 -0.00390 0.00000 -0.01083 -0.01108 2.00232 D7 -2.22249 -0.01103 0.00000 -0.07356 -0.07487 -2.29736 D8 3.12863 0.00800 0.00000 0.04989 0.05026 -3.10429 D9 -1.10432 -0.00268 0.00000 0.00829 0.00801 -1.09631 D10 0.94298 -0.00981 0.00000 -0.05445 -0.05578 0.88720 D11 3.14097 -0.00463 0.00000 0.01121 0.01094 -3.13127 D12 1.03887 0.00143 0.00000 0.04204 0.04227 1.08114 D13 -0.89503 0.01484 0.00000 0.05049 0.05056 -0.84446 D14 -0.00586 -0.00462 0.00000 0.02014 0.01961 0.01375 D15 -2.10796 0.00144 0.00000 0.05097 0.05094 -2.05703 D16 2.24133 0.01485 0.00000 0.05941 0.05923 2.30056 D17 1.69965 -0.00016 0.00000 -0.01551 -0.01534 1.68431 D18 -0.48592 -0.00483 0.00000 -0.02185 -0.02105 -0.50697 D19 -2.65680 -0.00589 0.00000 -0.03215 -0.03101 -2.68782 D20 -2.43146 -0.00058 0.00000 -0.02125 -0.02153 -2.45299 D21 1.66615 -0.00525 0.00000 -0.02760 -0.02724 1.63891 D22 -0.50473 -0.00631 0.00000 -0.03789 -0.03721 -0.54193 D23 -0.39663 -0.00183 0.00000 -0.00952 -0.01086 -0.40749 D24 -2.58220 -0.00650 0.00000 -0.01586 -0.01657 -2.59877 D25 1.53011 -0.00756 0.00000 -0.02616 -0.02653 1.50357 D26 1.47906 0.01602 0.00000 0.06888 0.06937 1.54843 D27 -2.72351 0.01443 0.00000 0.06279 0.06331 -2.66020 D28 -0.61778 0.01565 0.00000 0.06763 0.06815 -0.54963 D29 -0.78372 -0.00385 0.00000 -0.02782 -0.02832 -0.81205 D30 1.29690 -0.00543 0.00000 -0.03391 -0.03439 1.26251 D31 -2.88057 -0.00422 0.00000 -0.02907 -0.02954 -2.91011 D32 -2.81717 0.00020 0.00000 -0.01672 -0.01676 -2.83393 D33 -0.73655 -0.00138 0.00000 -0.02281 -0.02283 -0.75938 D34 1.36917 -0.00016 0.00000 -0.01797 -0.01798 1.35119 D35 1.82750 -0.00167 0.00000 0.01298 0.01285 1.84036 D36 -0.32677 -0.00347 0.00000 -0.00246 -0.00169 -0.32845 D37 -2.22810 -0.00465 0.00000 -0.02436 -0.02338 -2.25148 D38 -0.30408 0.00086 0.00000 0.01619 0.01560 -0.28848 D39 -2.45836 -0.00094 0.00000 0.00076 0.00106 -2.45730 D40 1.92350 -0.00212 0.00000 -0.02114 -0.02063 1.90287 D41 -2.47091 0.00181 0.00000 0.04245 0.04134 -2.42957 D42 1.65801 0.00002 0.00000 0.02702 0.02680 1.68480 D43 -0.24332 -0.00117 0.00000 0.00512 0.00510 -0.23822 D44 1.14238 -0.01054 0.00000 -0.03430 -0.03501 1.10738 D45 -0.91481 -0.00837 0.00000 -0.03049 -0.03083 -0.94564 D46 -3.01201 -0.00781 0.00000 -0.02442 -0.02480 -3.03681 D47 -2.93427 0.00700 0.00000 0.01771 0.01718 -2.91709 D48 1.29173 0.00917 0.00000 0.02151 0.02136 1.31308 D49 -0.80547 0.00974 0.00000 0.02759 0.02739 -0.77808 D50 -0.84650 -0.00234 0.00000 -0.02990 -0.03018 -0.87668 D51 -2.90369 -0.00017 0.00000 -0.02609 -0.02600 -2.92969 D52 1.28229 0.00039 0.00000 -0.02002 -0.01997 1.26232 D53 -0.62157 -0.00918 0.00000 -0.01387 -0.01359 -0.63516 D54 1.51685 -0.01154 0.00000 -0.03256 -0.03270 1.48415 D55 -2.54325 0.00318 0.00000 0.04683 0.04710 -2.49615 D56 -2.52309 0.00240 0.00000 0.01292 0.01314 -2.50996 D57 -0.38468 0.00004 0.00000 -0.00577 -0.00598 -0.39065 D58 1.83841 0.01476 0.00000 0.07362 0.07382 1.91223 D59 1.54518 -0.00870 0.00000 -0.03048 -0.03008 1.51510 D60 -2.59959 -0.01106 0.00000 -0.04916 -0.04920 -2.64878 D61 -0.37650 0.00366 0.00000 0.03023 0.03060 -0.34590 D62 -1.22994 0.00125 0.00000 0.03015 0.03004 -1.19989 D63 1.91346 0.00186 0.00000 0.02646 0.02628 1.93974 D64 0.92126 -0.00861 0.00000 -0.04175 -0.04218 0.87908 D65 -2.21853 -0.00800 0.00000 -0.04544 -0.04594 -2.26447 D66 -3.06090 0.00181 0.00000 -0.00421 -0.00388 -3.06478 D67 0.08249 0.00242 0.00000 -0.00790 -0.00764 0.07485 D68 1.89698 -0.00229 0.00000 0.01198 0.01202 1.90900 D69 -1.32055 -0.00743 0.00000 0.00166 0.00181 -1.31873 D70 -2.49116 -0.00597 0.00000 -0.04214 -0.04229 -2.53345 D71 0.57450 -0.01111 0.00000 -0.05245 -0.05249 0.52201 D72 -0.24885 0.00630 0.00000 0.03068 0.03130 -0.21755 D73 2.81681 0.00117 0.00000 0.02036 0.02109 2.83790 D74 -0.41663 0.00246 0.00000 -0.00631 -0.00621 -0.42284 D75 1.57348 0.00259 0.00000 0.00005 -0.00009 1.57339 D76 -2.60832 0.00078 0.00000 -0.00613 -0.00625 -2.61457 D77 -2.56976 0.00551 0.00000 0.00315 0.00331 -2.56645 D78 -0.57965 0.00564 0.00000 0.00950 0.00943 -0.57022 D79 1.52173 0.00383 0.00000 0.00332 0.00327 1.52500 D80 1.62420 0.00437 0.00000 0.00797 0.00808 1.63228 D81 -2.66887 0.00450 0.00000 0.01432 0.01420 -2.65467 D82 -0.56749 0.00269 0.00000 0.00814 0.00804 -0.55945 D83 -0.49896 0.00790 0.00000 0.04265 0.04273 -0.45623 D84 2.57172 0.00489 0.00000 0.03676 0.03735 2.60907 D85 0.26445 -0.00669 0.00000 -0.02228 -0.02258 0.24187 D86 -2.87551 -0.00618 0.00000 -0.02570 -0.02594 -2.90144 Item Value Threshold Converged? Maximum Force 0.043640 0.000450 NO RMS Force 0.011297 0.000300 NO Maximum Displacement 0.198881 0.001800 NO RMS Displacement 0.045073 0.001200 NO Predicted change in Energy=-2.938242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315550 0.798592 -0.333502 2 1 0 1.970031 1.475738 -0.873492 3 6 0 1.222168 -0.564250 -0.612878 4 1 0 1.723701 -0.980117 -1.484148 5 6 0 0.420947 1.202724 0.693625 6 1 0 0.395036 2.260409 0.958738 7 6 0 0.454186 -1.381633 0.267699 8 1 0 0.447000 -2.431424 -0.024119 9 6 0 -1.844993 -0.573270 0.190992 10 1 0 -2.311029 -1.350179 -0.401804 11 6 0 -1.568982 0.711321 -0.348138 12 1 0 -1.484476 0.794333 -1.427100 13 6 0 0.476324 0.364786 1.966940 14 1 0 1.222492 0.750648 2.674757 15 1 0 -0.526870 0.440248 2.414784 16 6 0 0.841081 -1.099480 1.677306 17 1 0 1.933315 -1.236599 1.714463 18 1 0 0.376408 -1.755125 2.423427 19 6 0 -2.524245 1.655907 0.313755 20 6 0 -2.581011 -0.263774 1.481332 21 8 0 -3.095946 2.655239 -0.114152 22 8 0 -2.981886 -1.016349 2.366877 23 8 0 -2.797769 1.139762 1.606457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085570 0.000000 3 C 1.394313 2.188326 0.000000 4 H 2.157401 2.542597 1.087930 0.000000 5 C 1.420784 2.220373 2.339039 3.347336 0.000000 6 H 2.157346 2.540352 3.336589 4.270135 1.090713 7 C 2.420076 3.429966 1.425947 2.200421 2.619431 8 H 3.359032 4.278664 2.105673 2.422384 3.704438 9 C 3.485130 4.459369 3.170768 3.963230 2.922547 10 H 4.215917 5.151288 3.625703 4.193740 3.896277 11 C 2.885890 3.658545 3.080210 3.872111 2.299253 12 H 3.006014 3.564325 3.136022 3.666651 2.880086 13 C 2.486869 3.396090 2.841628 3.908289 1.525299 14 H 3.010080 3.697924 3.540833 4.532466 2.184429 15 H 3.328062 4.256702 3.637978 4.720612 2.107632 16 C 2.805555 3.796425 2.382569 3.284517 2.538559 17 H 2.952591 3.749084 2.524737 3.215717 3.046254 18 H 3.873514 4.883419 3.369367 4.205351 3.426816 19 C 3.987224 4.651938 4.452343 5.312826 3.003969 20 C 4.427803 5.411385 4.352031 5.276151 3.432616 21 O 4.791300 5.256610 5.409247 6.190452 3.889839 22 O 5.390178 6.421213 5.172756 6.080646 4.393556 23 O 4.560617 5.384695 4.897856 5.872768 3.346245 6 7 8 9 10 6 H 0.000000 7 C 3.707492 0.000000 8 H 4.793955 1.089619 0.000000 9 C 3.692817 2.438352 2.958419 0.000000 10 H 4.712771 2.845283 2.986379 1.082675 0.000000 11 C 2.822227 2.975385 3.747801 1.420216 2.191642 12 H 3.372561 3.371288 4.013037 2.149077 2.516616 13 C 2.148595 2.436778 3.432778 3.069601 4.039974 14 H 2.430799 3.306182 4.243925 4.163089 5.134635 15 H 2.506584 2.981894 3.891422 2.776673 3.784444 16 C 3.464700 1.488720 2.196411 3.114646 3.784356 17 H 3.894418 2.074122 2.580583 4.127539 4.744043 18 H 4.274362 2.189225 2.540245 3.363803 3.920233 19 C 3.050184 4.254388 5.064457 2.333599 3.097425 20 C 3.937189 3.454698 4.016707 1.517395 2.190746 21 O 3.673410 5.389396 6.199573 3.475811 4.091725 22 O 4.911578 4.043089 4.413225 2.494658 2.868290 23 O 3.445198 4.327229 5.093198 2.417809 3.235713 11 12 13 14 15 11 C 0.000000 12 H 1.085446 0.000000 13 C 3.108528 3.943191 0.000000 14 H 4.114823 4.914755 1.098481 0.000000 15 H 2.965335 3.975230 1.101207 1.795606 0.000000 16 C 3.631780 4.316489 1.536558 2.136201 2.187676 17 H 4.507194 5.067090 2.179680 2.318746 3.058558 18 H 4.189208 4.978874 2.170803 2.656675 2.373952 19 C 1.497622 2.203180 3.661069 4.520162 3.143510 20 C 2.306940 3.283437 3.158829 4.113387 2.363572 21 O 2.482980 2.789917 4.726334 5.482189 4.231058 22 O 3.514604 4.462630 3.745224 4.570981 2.855009 23 O 2.348173 3.323631 3.383817 4.177938 2.509919 16 17 18 19 20 16 C 0.000000 17 H 1.101434 0.000000 18 H 1.096580 1.787584 0.000000 19 C 4.558163 5.495308 4.949711 0.000000 20 C 3.528105 4.623838 3.443544 2.247585 0.000000 21 O 5.727776 6.616926 6.160184 1.228255 3.366210 22 O 3.885550 4.963200 3.439059 3.400838 1.229333 23 O 4.273225 5.295461 4.373009 1.418555 1.425677 21 22 23 21 O 0.000000 22 O 4.432728 0.000000 23 O 2.312158 2.293677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.043811 -1.541454 0.156586 2 1 0 -2.473850 -2.525146 0.317452 3 6 0 -2.461561 -0.677305 -0.854770 4 1 0 -3.165211 -1.019031 -1.610873 5 6 0 -0.961820 -1.010577 0.908979 6 1 0 -0.540912 -1.630249 1.701757 7 6 0 -1.938959 0.649376 -0.866175 8 1 0 -2.329095 1.253273 -1.684938 9 6 0 0.476147 0.477526 -1.154775 10 1 0 0.576900 0.783926 -2.188290 11 6 0 0.610545 -0.881122 -0.763587 12 1 0 0.447463 -1.639626 -1.522711 13 6 0 -1.171919 0.406057 1.433898 14 1 0 -1.657874 0.406091 2.419041 15 1 0 -0.164291 0.841381 1.522419 16 6 0 -2.052785 1.243723 0.494003 17 1 0 -3.113895 1.140970 0.770848 18 1 0 -1.770359 2.301215 0.560608 19 6 0 1.899176 -0.971888 -0.005918 20 6 0 1.405088 1.211594 -0.205722 21 8 0 2.735222 -1.869452 0.057473 22 8 0 1.608934 2.415985 -0.067352 23 8 0 2.109659 0.284919 0.617326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2757895 0.7221498 0.5770755 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4209383601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001881 -0.001895 -0.005698 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.419631842818E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0009 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 -0.033211093 -0.010205967 0.018569154 2 1 -0.003059080 0.006280838 -0.008042703 3 6 -0.016789489 -0.005605044 0.003689203 4 1 -0.002714672 -0.004053759 -0.008783703 5 6 0.038998563 0.001065774 0.009236607 6 1 -0.013193962 0.010974080 -0.006498346 7 6 0.035951677 0.002119025 -0.017929679 8 1 -0.019258733 -0.009476923 -0.000860493 9 6 0.000540750 0.035222059 0.010992390 10 1 0.017185311 -0.019181515 -0.002480112 11 6 -0.012060772 -0.015741173 0.002201641 12 1 0.018809238 0.009245941 -0.006642166 13 6 -0.013313585 -0.011040150 -0.030677320 14 1 0.008552979 0.011890429 0.005667950 15 1 -0.011325903 -0.002030371 0.011362754 16 6 -0.032449280 0.026131276 -0.002959494 17 1 0.015549005 -0.002438555 0.006251702 18 1 -0.007732582 -0.009705948 0.007139117 19 6 0.019199247 0.016225312 0.003148661 20 6 0.011091016 -0.021635877 0.013885296 21 8 0.009027386 -0.016636826 0.018856826 22 8 0.003477507 0.023244312 -0.011536807 23 8 -0.013273529 -0.014646937 -0.014590479 ------------------------------------------------------------------- Cartesian Forces: Max 0.038998563 RMS 0.015437269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027431392 RMS 0.008048534 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08674 -0.00856 0.00153 0.00352 0.00724 Eigenvalues --- 0.00887 0.01008 0.01295 0.01558 0.01787 Eigenvalues --- 0.01876 0.02064 0.02219 0.02554 0.02833 Eigenvalues --- 0.02975 0.03250 0.03347 0.03494 0.03696 Eigenvalues --- 0.03831 0.04000 0.04170 0.04259 0.04556 Eigenvalues --- 0.04879 0.05938 0.06644 0.06814 0.07169 Eigenvalues --- 0.08272 0.09169 0.09507 0.09692 0.09997 Eigenvalues --- 0.11734 0.13013 0.14409 0.16043 0.19461 Eigenvalues --- 0.20109 0.20835 0.26383 0.26722 0.30677 Eigenvalues --- 0.30940 0.33684 0.35823 0.39143 0.39881 Eigenvalues --- 0.40048 0.40108 0.40166 0.40615 0.40634 Eigenvalues --- 0.41496 0.42568 0.44305 0.48144 0.51118 Eigenvalues --- 0.64561 0.93766 0.94834 Eigenvectors required to have negative eigenvalues: R10 R7 D58 D16 R13 1 -0.62194 -0.52572 -0.16177 -0.13077 0.12073 D7 D65 D56 D13 R3 1 0.11871 0.11828 -0.11347 -0.10012 0.10003 RFO step: Lambda0=6.444487382D-05 Lambda=-6.45962747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04617749 RMS(Int)= 0.00335050 Iteration 2 RMS(Cart)= 0.00536872 RMS(Int)= 0.00044550 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00044548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00607 0.00000 0.00614 0.00614 2.05757 R2 2.63487 0.00979 0.00000 0.01089 0.01106 2.64593 R3 2.68489 -0.01883 0.00000 -0.02981 -0.02916 2.65573 R4 2.05589 0.00733 0.00000 0.00455 0.00455 2.06044 R5 2.69465 -0.01508 0.00000 0.01233 0.01185 2.70650 R6 2.06115 0.00938 0.00000 0.00586 0.00586 2.06701 R7 4.34496 -0.02724 0.00000 0.07986 0.07993 4.42489 R8 2.88240 -0.01212 0.00000 -0.01982 -0.01956 2.86283 R9 2.05908 0.00949 0.00000 0.00637 0.00637 2.06545 R10 4.60782 -0.02743 0.00000 -0.24263 -0.24303 4.36479 R11 2.81327 0.00653 0.00000 0.00426 0.00410 2.81737 R12 2.04596 0.00772 0.00000 0.00653 0.00653 2.05249 R13 2.68382 -0.00396 0.00000 -0.01032 -0.01021 2.67361 R14 2.86746 -0.00777 0.00000 -0.00175 -0.00190 2.86556 R15 2.05120 0.00877 0.00000 0.00330 0.00330 2.05450 R16 2.83010 -0.00720 0.00000 -0.01420 -0.01396 2.81614 R17 2.07583 0.01364 0.00000 0.01185 0.01185 2.08768 R18 2.08098 0.01480 0.00000 0.01185 0.01185 2.09283 R19 2.90367 -0.00175 0.00000 -0.00668 -0.00657 2.89711 R20 2.08141 0.01593 0.00000 0.01166 0.01166 2.09307 R21 2.07224 0.01394 0.00000 0.01065 0.01065 2.08288 R22 2.32107 -0.02431 0.00000 -0.00675 -0.00675 2.31431 R23 2.68068 -0.01022 0.00000 -0.00118 -0.00119 2.67950 R24 2.32310 -0.02367 0.00000 -0.00677 -0.00677 2.31633 R25 2.69414 -0.01502 0.00000 -0.01411 -0.01434 2.67980 A1 2.15364 -0.00272 0.00000 -0.01030 -0.01064 2.14300 A2 2.16734 -0.00571 0.00000 -0.00733 -0.00769 2.15966 A3 1.96135 0.00837 0.00000 0.01705 0.01765 1.97900 A4 2.09811 0.00519 0.00000 0.00502 0.00522 2.10334 A5 2.06306 -0.00506 0.00000 -0.00580 -0.00633 2.05672 A6 2.12201 -0.00013 0.00000 0.00073 0.00094 2.12295 A7 2.05613 0.00432 0.00000 0.02218 0.02034 2.07647 A8 1.72805 -0.01305 0.00000 -0.06689 -0.06616 1.66188 A9 2.00907 0.00940 0.00000 0.03190 0.02986 2.03893 A10 1.87216 -0.00207 0.00000 0.00253 0.00294 1.87510 A11 1.90782 0.00196 0.00000 0.02001 0.01894 1.92676 A12 1.86737 -0.00426 0.00000 -0.02805 -0.02772 1.83965 A13 1.97190 0.00315 0.00000 0.00984 0.00980 1.98169 A14 1.87379 -0.00672 0.00000 -0.01194 -0.01223 1.86156 A15 1.91358 0.00924 0.00000 0.01306 0.01235 1.92594 A16 1.88048 -0.00300 0.00000 -0.02928 -0.02935 1.85113 A17 2.02406 0.00533 0.00000 0.00531 0.00528 2.02933 A18 1.78442 -0.01100 0.00000 0.00954 0.01012 1.79454 A19 1.75708 -0.00980 0.00000 -0.04596 -0.04629 1.71079 A20 1.69970 0.00016 0.00000 0.04495 0.04516 1.74486 A21 2.09236 -0.00091 0.00000 -0.02852 -0.02929 2.06307 A22 2.12335 0.00439 0.00000 0.01512 0.01543 2.13878 A23 1.98578 0.00356 0.00000 0.01115 0.00967 1.99545 A24 1.80553 0.00203 0.00000 0.00453 0.00514 1.81067 A25 1.76146 0.00212 0.00000 -0.02331 -0.02328 1.73819 A26 1.94621 -0.00591 0.00000 -0.01834 -0.01799 1.92822 A27 1.78953 -0.01049 0.00000 -0.03771 -0.03730 1.75223 A28 2.05065 0.00499 0.00000 0.02426 0.02347 2.07412 A29 1.85329 -0.00116 0.00000 0.01069 0.00947 1.86277 A30 2.02722 0.00768 0.00000 0.02944 0.02827 2.05549 A31 1.94937 -0.00366 0.00000 -0.01309 -0.01296 1.93642 A32 1.84292 0.00229 0.00000 0.01374 0.01347 1.85639 A33 1.95495 0.00028 0.00000 0.00166 0.00194 1.95689 A34 1.90995 -0.00097 0.00000 -0.00925 -0.00916 1.90079 A35 1.87020 0.00266 0.00000 0.01237 0.01216 1.88236 A36 1.93716 -0.00076 0.00000 -0.00638 -0.00635 1.93081 A37 1.87276 0.00310 0.00000 0.01206 0.01204 1.88480 A38 1.84010 -0.00002 0.00000 0.00297 0.00279 1.84289 A39 2.00513 -0.00107 0.00000 -0.00943 -0.00925 1.99588 A40 1.92589 -0.00294 0.00000 -0.00724 -0.00727 1.91862 A41 1.91870 0.00095 0.00000 0.00299 0.00302 1.92171 A42 1.89950 -0.00021 0.00000 -0.00162 -0.00162 1.89788 A43 2.28642 0.01215 0.00000 0.02364 0.02356 2.30998 A44 1.87156 -0.00043 0.00000 0.00266 0.00279 1.87435 A45 2.12206 -0.01198 0.00000 -0.02663 -0.02668 2.09538 A46 2.27295 0.01425 0.00000 0.01670 0.01690 2.28985 A47 1.92749 -0.00252 0.00000 -0.00403 -0.00443 1.92305 A48 2.08274 -0.01173 0.00000 -0.01267 -0.01247 2.07028 A49 1.82235 0.00713 0.00000 0.01239 0.01209 1.83444 D1 -0.13598 0.00167 0.00000 0.01915 0.01903 -0.11695 D2 3.00899 0.00275 0.00000 0.03548 0.03530 3.04429 D3 2.96303 0.00016 0.00000 0.00453 0.00433 2.96736 D4 -0.17518 0.00124 0.00000 0.02087 0.02060 -0.15458 D5 -0.00567 0.00578 0.00000 0.02783 0.02815 0.02248 D6 2.00232 -0.00346 0.00000 -0.00365 -0.00353 1.99879 D7 -2.29736 -0.01246 0.00000 -0.06320 -0.06392 -2.36128 D8 -3.10429 0.00722 0.00000 0.04266 0.04309 -3.06120 D9 -1.09631 -0.00202 0.00000 0.01117 0.01141 -1.08490 D10 0.88720 -0.01103 0.00000 -0.04837 -0.04898 0.83822 D11 -3.13127 -0.00486 0.00000 -0.00222 -0.00230 -3.13357 D12 1.08114 0.00139 0.00000 0.03597 0.03606 1.11720 D13 -0.84446 0.01318 0.00000 0.02476 0.02475 -0.81972 D14 0.01375 -0.00378 0.00000 0.01434 0.01416 0.02791 D15 -2.05703 0.00248 0.00000 0.05253 0.05252 -2.00450 D16 2.30056 0.01427 0.00000 0.04132 0.04121 2.34176 D17 1.68431 0.00162 0.00000 -0.02211 -0.02143 1.66288 D18 -0.50697 -0.00258 0.00000 -0.02705 -0.02617 -0.53315 D19 -2.68782 -0.00193 0.00000 -0.02853 -0.02773 -2.71555 D20 -2.45299 -0.00053 0.00000 -0.02798 -0.02784 -2.48083 D21 1.63891 -0.00474 0.00000 -0.03292 -0.03258 1.60633 D22 -0.54193 -0.00409 0.00000 -0.03440 -0.03414 -0.57607 D23 -0.40749 -0.00146 0.00000 -0.01767 -0.01844 -0.42593 D24 -2.59877 -0.00566 0.00000 -0.02260 -0.02318 -2.62195 D25 1.50357 -0.00501 0.00000 -0.02409 -0.02474 1.47883 D26 1.54843 0.01360 0.00000 0.05027 0.05075 1.59919 D27 -2.66020 0.01186 0.00000 0.04046 0.04086 -2.61934 D28 -0.54963 0.01256 0.00000 0.04240 0.04290 -0.50673 D29 -0.81205 -0.00387 0.00000 -0.03368 -0.03386 -0.84590 D30 1.26251 -0.00561 0.00000 -0.04350 -0.04375 1.21876 D31 -2.91011 -0.00491 0.00000 -0.04156 -0.04171 -2.95182 D32 -2.83393 -0.00015 0.00000 -0.03177 -0.03171 -2.86564 D33 -0.75938 -0.00189 0.00000 -0.04159 -0.04160 -0.80098 D34 1.35119 -0.00119 0.00000 -0.03965 -0.03957 1.31163 D35 1.84036 -0.00121 0.00000 0.00161 0.00136 1.84172 D36 -0.32845 -0.00310 0.00000 -0.01548 -0.01489 -0.34335 D37 -2.25148 -0.00533 0.00000 -0.04064 -0.03957 -2.29104 D38 -0.28848 0.00058 0.00000 0.01334 0.01253 -0.27595 D39 -2.45730 -0.00131 0.00000 -0.00375 -0.00373 -2.46102 D40 1.90287 -0.00354 0.00000 -0.02891 -0.02840 1.87447 D41 -2.42957 0.00157 0.00000 0.01584 0.01487 -2.41470 D42 1.68480 -0.00032 0.00000 -0.00125 -0.00139 1.68341 D43 -0.23822 -0.00255 0.00000 -0.02641 -0.02606 -0.26428 D44 1.10738 -0.01133 0.00000 -0.02641 -0.02652 1.08086 D45 -0.94564 -0.00941 0.00000 -0.02528 -0.02531 -0.97094 D46 -3.03681 -0.00850 0.00000 -0.01981 -0.01983 -3.05664 D47 -2.91709 0.00624 0.00000 0.00408 0.00393 -2.91316 D48 1.31308 0.00816 0.00000 0.00521 0.00514 1.31822 D49 -0.77808 0.00906 0.00000 0.01068 0.01061 -0.76747 D50 -0.87668 -0.00202 0.00000 -0.02264 -0.02256 -0.89924 D51 -2.92969 -0.00010 0.00000 -0.02151 -0.02135 -2.95104 D52 1.26232 0.00081 0.00000 -0.01604 -0.01588 1.24645 D53 -0.63516 -0.00657 0.00000 -0.00499 -0.00458 -0.63974 D54 1.48415 -0.00971 0.00000 -0.03172 -0.03169 1.45246 D55 -2.49615 0.00433 0.00000 0.04107 0.04133 -2.45483 D56 -2.50996 0.00383 0.00000 0.01522 0.01534 -2.49462 D57 -0.39065 0.00069 0.00000 -0.01150 -0.01177 -0.40243 D58 1.91223 0.01473 0.00000 0.06129 0.06125 1.97348 D59 1.51510 -0.00686 0.00000 -0.01756 -0.01712 1.49798 D60 -2.64878 -0.01000 0.00000 -0.04428 -0.04423 -2.69301 D61 -0.34590 0.00404 0.00000 0.02851 0.02879 -0.31711 D62 -1.19989 0.00240 0.00000 0.03713 0.03704 -1.16285 D63 1.93974 0.00292 0.00000 0.04022 0.04005 1.97979 D64 0.87908 -0.00902 0.00000 -0.04146 -0.04180 0.83728 D65 -2.26447 -0.00851 0.00000 -0.03837 -0.03879 -2.30325 D66 -3.06478 0.00123 0.00000 -0.00906 -0.00887 -3.07365 D67 0.07485 0.00174 0.00000 -0.00598 -0.00586 0.06899 D68 1.90900 -0.00339 0.00000 -0.00516 -0.00523 1.90377 D69 -1.31873 -0.00780 0.00000 -0.01128 -0.01132 -1.33005 D70 -2.53345 -0.00524 0.00000 -0.04084 -0.04102 -2.57447 D71 0.52201 -0.00965 0.00000 -0.04697 -0.04712 0.47489 D72 -0.21755 0.00716 0.00000 0.02809 0.02854 -0.18901 D73 2.83790 0.00275 0.00000 0.02196 0.02244 2.86034 D74 -0.42284 0.00157 0.00000 -0.00964 -0.00918 -0.43202 D75 1.57339 0.00174 0.00000 -0.00321 -0.00304 1.57035 D76 -2.61457 0.00022 0.00000 -0.00790 -0.00773 -2.62230 D77 -2.56645 0.00416 0.00000 -0.00276 -0.00250 -2.56895 D78 -0.57022 0.00433 0.00000 0.00367 0.00364 -0.56657 D79 1.52500 0.00281 0.00000 -0.00102 -0.00104 1.52396 D80 1.63228 0.00413 0.00000 0.00451 0.00482 1.63711 D81 -2.65467 0.00431 0.00000 0.01094 0.01097 -2.64371 D82 -0.55945 0.00278 0.00000 0.00625 0.00628 -0.55317 D83 -0.45623 0.00806 0.00000 0.04036 0.04043 -0.41580 D84 2.60907 0.00553 0.00000 0.03776 0.03800 2.64707 D85 0.24187 -0.00611 0.00000 -0.02204 -0.02220 0.21966 D86 -2.90144 -0.00563 0.00000 -0.01930 -0.01959 -2.92103 Item Value Threshold Converged? Maximum Force 0.027431 0.000450 NO RMS Force 0.008049 0.000300 NO Maximum Displacement 0.213460 0.001800 NO RMS Displacement 0.050628 0.001200 NO Predicted change in Energy=-2.274889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290134 0.805786 -0.333853 2 1 0 1.927965 1.474833 -0.909245 3 6 0 1.168275 -0.559125 -0.621313 4 1 0 1.634247 -0.980982 -1.512236 5 6 0 0.457239 1.231539 0.714974 6 1 0 0.422457 2.295755 0.965301 7 6 0 0.396298 -1.365362 0.276061 8 1 0 0.354214 -2.419335 -0.010296 9 6 0 -1.775109 -0.585846 0.165240 10 1 0 -2.198071 -1.398012 -0.418861 11 6 0 -1.546048 0.701420 -0.375295 12 1 0 -1.432510 0.805660 -1.451508 13 6 0 0.463200 0.392416 1.976282 14 1 0 1.214456 0.765413 2.695287 15 1 0 -0.544385 0.495336 2.424268 16 6 0 0.778515 -1.080051 1.688597 17 1 0 1.871861 -1.249252 1.741105 18 1 0 0.284113 -1.725770 2.432566 19 6 0 -2.483110 1.630432 0.317274 20 6 0 -2.503433 -0.306200 1.465540 21 8 0 -3.064171 2.643218 -0.052158 22 8 0 -2.881658 -1.057815 2.356878 23 8 0 -2.753450 1.083449 1.597213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088820 0.000000 3 C 1.400166 2.190210 0.000000 4 H 2.167842 2.545760 1.090338 0.000000 5 C 1.405353 2.204612 2.344720 3.352769 0.000000 6 H 2.158859 2.540549 3.350213 4.282946 1.093814 7 C 2.425864 3.437682 1.432217 2.208680 2.634436 8 H 3.373727 4.295270 2.120476 2.441959 3.723642 9 C 3.403152 4.371919 3.046783 3.820179 2.930609 10 H 4.126926 5.051523 3.475198 4.006999 3.905226 11 C 2.838404 3.598894 3.002840 3.773246 2.341553 12 H 2.943117 3.469097 3.052202 3.549757 2.906228 13 C 2.488256 3.412247 2.854832 3.927764 1.514946 14 H 3.030354 3.742328 3.571606 4.574862 2.170781 15 H 3.327021 4.264298 3.649748 4.735189 2.113512 16 C 2.812194 3.820660 2.399784 3.314728 2.528756 17 H 2.977757 3.801070 2.559751 3.273019 3.034539 18 H 3.882515 4.910581 3.386589 4.235449 3.424291 19 C 3.916807 4.581063 4.359784 5.207611 2.993815 20 C 4.343440 5.333757 4.230882 5.142263 3.419586 21 O 4.734498 5.198186 5.337839 6.110792 3.870614 22 O 5.302536 6.341478 5.051759 5.947213 4.368664 23 O 4.489619 5.324581 4.795814 5.760419 3.332987 6 7 8 9 10 6 H 0.000000 7 C 3.725521 0.000000 8 H 4.815445 1.092991 0.000000 9 C 3.711201 2.309748 2.815406 0.000000 10 H 4.735713 2.686026 2.779241 1.086133 0.000000 11 C 2.866027 2.910079 3.671965 1.414814 2.198783 12 H 3.391496 3.323005 3.958542 2.160447 2.551198 13 C 2.155561 2.446428 3.444461 3.040871 4.003087 14 H 2.441733 3.325994 4.266476 4.143011 5.101339 15 H 2.510951 2.993639 3.902549 2.790492 3.795105 16 C 3.470734 1.490889 2.204530 3.014275 3.660948 17 H 3.907648 2.082576 2.596103 4.027884 4.609981 18 H 4.283067 2.189291 2.540379 3.268117 3.794640 19 C 3.050395 4.155415 4.955635 2.331580 3.129635 20 C 3.947307 3.308342 3.848321 1.516390 2.199151 21 O 3.648633 5.305778 6.108726 3.483646 4.149233 22 O 4.909184 3.894789 4.234160 2.500097 2.878845 23 O 3.457655 4.202741 4.950874 2.407123 3.245096 11 12 13 14 15 11 C 0.000000 12 H 1.087194 0.000000 13 C 3.108452 3.938811 0.000000 14 H 4.129521 4.919751 1.104753 0.000000 15 H 2.980495 3.988321 1.107480 1.799976 0.000000 16 C 3.582859 4.278410 1.533083 2.146906 2.184747 17 H 4.468374 5.033319 2.175938 2.324117 3.057539 18 H 4.138215 4.943779 2.174161 2.672181 2.370609 19 C 1.490235 2.216438 3.600796 4.480535 3.080020 20 C 2.306633 3.300345 3.090280 4.059966 2.323679 21 O 2.485898 2.827917 4.650056 5.420447 4.134658 22 O 3.513336 4.480667 3.665528 4.496313 2.807074 23 O 2.344046 3.334179 3.311806 4.129309 2.431021 16 17 18 19 20 16 C 0.000000 17 H 1.107607 0.000000 18 H 1.102214 1.796144 0.000000 19 C 4.457066 5.411621 4.836949 0.000000 20 C 3.379316 4.484248 3.274252 2.251549 0.000000 21 O 5.626650 6.536935 6.039280 1.224682 3.364060 22 O 3.720747 4.797058 3.236355 3.397867 1.225750 23 O 4.142929 5.182249 4.220937 1.417928 1.418087 21 22 23 21 O 0.000000 22 O 4.419775 0.000000 23 O 2.291255 2.275641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.998603 -1.549261 0.147113 2 1 0 -2.417809 -2.547270 0.264469 3 6 0 -2.397456 -0.674237 -0.870587 4 1 0 -3.075488 -1.010386 -1.655516 5 6 0 -0.961069 -1.039514 0.946300 6 1 0 -0.526602 -1.677780 1.721079 7 6 0 -1.867148 0.656090 -0.854867 8 1 0 -2.230441 1.280614 -1.675000 9 6 0 0.414131 0.463189 -1.160637 10 1 0 0.457978 0.801538 -2.191792 11 6 0 0.596576 -0.891531 -0.795743 12 1 0 0.411590 -1.664038 -1.538039 13 6 0 -1.126213 0.376153 1.459796 14 1 0 -1.615466 0.382486 2.450286 15 1 0 -0.104948 0.792354 1.561321 16 6 0 -1.969387 1.238795 0.513619 17 1 0 -3.039703 1.165704 0.789070 18 1 0 -1.657086 2.293558 0.583037 19 6 0 1.869865 -0.960297 -0.024507 20 6 0 1.330106 1.217174 -0.216215 21 8 0 2.727102 -1.829026 0.076983 22 8 0 1.512995 2.418627 -0.056443 23 8 0 2.066548 0.305881 0.582641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703380 0.7513661 0.5982594 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1067852559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002248 -0.002093 -0.003792 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.200212860814E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022998087 -0.017262875 0.007955333 2 1 -0.003475867 0.004759926 -0.006844029 3 6 -0.016391931 -0.003245132 0.009533908 4 1 -0.003143935 -0.002748283 -0.006162112 5 6 0.027394850 0.003541864 0.011333127 6 1 -0.011392925 0.008349959 -0.006301478 7 6 0.031098406 0.005510081 -0.019963027 8 1 -0.016530871 -0.006124563 0.000149432 9 6 0.001891717 0.021902817 0.009958852 10 1 0.015804284 -0.014677921 -0.001694359 11 6 -0.008741059 -0.008987417 0.000012412 12 1 0.016045447 0.008797121 -0.003844501 13 6 -0.012499747 -0.009119662 -0.023674362 14 1 0.006444279 0.008814326 0.003983696 15 1 -0.007488543 -0.000889232 0.009589034 16 6 -0.024515352 0.021453038 -0.003204552 17 1 0.011222689 -0.002596082 0.005707115 18 1 -0.006315943 -0.006952755 0.004741421 19 6 0.016775452 0.011320072 0.003852931 20 6 0.011007475 -0.017194852 0.009198166 21 8 0.006837256 -0.009825985 0.013132538 22 8 0.001402486 0.015665008 -0.006919366 23 8 -0.012430082 -0.010489455 -0.010540177 ------------------------------------------------------------------- Cartesian Forces: Max 0.031098406 RMS 0.012120130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025090550 RMS 0.006402223 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 --- -0.08739 -0.00435 0.00158 0.00334 0.00721 Eigenvalues --- 0.00922 0.01011 0.01355 0.01560 0.01793 Eigenvalues --- 0.01864 0.02148 0.02385 0.02560 0.02827 Eigenvalues --- 0.02967 0.03231 0.03356 0.03507 0.03688 Eigenvalues --- 0.03848 0.03992 0.04205 0.04302 0.04557 Eigenvalues --- 0.04882 0.05933 0.06635 0.06795 0.07179 Eigenvalues --- 0.08248 0.09110 0.09508 0.09689 0.09996 Eigenvalues --- 0.11698 0.13104 0.14420 0.16067 0.19519 Eigenvalues --- 0.20215 0.20813 0.26559 0.26672 0.30680 Eigenvalues --- 0.30958 0.33948 0.35790 0.39143 0.39881 Eigenvalues --- 0.40050 0.40104 0.40166 0.40614 0.40636 Eigenvalues --- 0.41564 0.42567 0.44300 0.48145 0.51165 Eigenvalues --- 0.64659 0.93764 0.94873 Eigenvectors required to have negative eigenvalues: R10 R7 D58 D16 R13 1 0.67568 0.48918 0.14928 0.12364 -0.11982 D65 D56 D7 D13 R3 1 -0.11086 0.10980 -0.10606 0.09832 -0.09581 RFO step: Lambda0=3.663468973D-04 Lambda=-5.10510174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.04729534 RMS(Int)= 0.00413179 Iteration 2 RMS(Cart)= 0.00689323 RMS(Int)= 0.00043987 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00043980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00451 0.00000 0.00555 0.00555 2.06312 R2 2.64593 0.00201 0.00000 0.00444 0.00443 2.65036 R3 2.65573 -0.00826 0.00000 -0.00558 -0.00582 2.64991 R4 2.06044 0.00475 0.00000 0.00368 0.00368 2.06412 R5 2.70650 -0.01878 0.00000 0.00878 0.00902 2.71552 R6 2.06701 0.00704 0.00000 0.00721 0.00721 2.07422 R7 4.42489 -0.02492 0.00000 -0.25417 -0.25445 4.17044 R8 2.86283 -0.00923 0.00000 -0.00410 -0.00450 2.85833 R9 2.06545 0.00650 0.00000 0.00300 0.00300 2.06845 R10 4.36479 -0.02509 0.00000 0.05119 0.05142 4.41622 R11 2.81737 0.00475 0.00000 -0.00356 -0.00312 2.81425 R12 2.05249 0.00573 0.00000 0.00283 0.00283 2.05532 R13 2.67361 0.00043 0.00000 -0.00316 -0.00313 2.67049 R14 2.86556 -0.00610 0.00000 -0.01625 -0.01615 2.84941 R15 2.05450 0.00632 0.00000 0.00442 0.00442 2.05892 R16 2.81614 -0.00476 0.00000 0.00476 0.00458 2.82072 R17 2.08768 0.00995 0.00000 0.01003 0.01003 2.09771 R18 2.09283 0.01061 0.00000 0.00985 0.00985 2.10268 R19 2.89711 -0.00173 0.00000 -0.00562 -0.00563 2.89148 R20 2.09307 0.01175 0.00000 0.01207 0.01207 2.10515 R21 2.08288 0.01011 0.00000 0.00985 0.00985 2.09274 R22 2.31431 -0.01533 0.00000 -0.00390 -0.00390 2.31041 R23 2.67950 -0.00580 0.00000 -0.01010 -0.01010 2.66939 R24 2.31633 -0.01507 0.00000 -0.00371 -0.00371 2.31262 R25 2.67980 -0.00907 0.00000 0.00387 0.00392 2.68372 A1 2.14300 -0.00189 0.00000 -0.00802 -0.00798 2.13502 A2 2.15966 -0.00383 0.00000 -0.00979 -0.00972 2.14994 A3 1.97900 0.00566 0.00000 0.01716 0.01698 1.99599 A4 2.10334 0.00301 0.00000 0.00830 0.00803 2.11137 A5 2.05672 -0.00146 0.00000 -0.00740 -0.00712 2.04961 A6 2.12295 -0.00156 0.00000 -0.00131 -0.00159 2.12136 A7 2.07647 0.00431 0.00000 0.00011 -0.00019 2.07628 A8 1.66188 -0.01173 0.00000 -0.01489 -0.01487 1.64702 A9 2.03893 0.00565 0.00000 0.01312 0.01273 2.05166 A10 1.87510 -0.00206 0.00000 -0.01923 -0.01917 1.85593 A11 1.92676 0.00128 0.00000 0.00730 0.00741 1.93417 A12 1.83965 -0.00160 0.00000 0.00584 0.00587 1.84552 A13 1.98169 0.00215 0.00000 0.02404 0.02279 2.00448 A14 1.86156 -0.00485 0.00000 -0.04422 -0.04393 1.81763 A15 1.92594 0.00731 0.00000 0.02448 0.02282 1.94876 A16 1.85113 -0.00322 0.00000 -0.00062 -0.00002 1.85111 A17 2.02933 0.00395 0.00000 0.02355 0.02229 2.05162 A18 1.79454 -0.00812 0.00000 -0.04387 -0.04365 1.75089 A19 1.71079 -0.00824 0.00000 -0.04504 -0.04444 1.66635 A20 1.74486 -0.00026 0.00000 -0.03040 -0.02998 1.71488 A21 2.06307 -0.00024 0.00000 0.01836 0.01851 2.08158 A22 2.13878 0.00381 0.00000 0.02774 0.02633 2.16511 A23 1.99545 0.00236 0.00000 0.01411 0.01350 2.00895 A24 1.81067 0.00177 0.00000 0.00996 0.00959 1.82026 A25 1.73819 0.00123 0.00000 0.04958 0.04975 1.78793 A26 1.92822 -0.00518 0.00000 -0.05864 -0.05915 1.86907 A27 1.75223 -0.00811 0.00000 -0.02974 -0.03005 1.72218 A28 2.07412 0.00388 0.00000 0.02117 0.02180 2.09592 A29 1.86277 -0.00073 0.00000 -0.00052 -0.00030 1.86247 A30 2.05549 0.00588 0.00000 0.01322 0.01146 2.06696 A31 1.93642 -0.00211 0.00000 -0.00931 -0.00934 1.92708 A32 1.85639 0.00192 0.00000 0.00934 0.00967 1.86606 A33 1.95689 -0.00089 0.00000 0.00355 0.00304 1.95993 A34 1.90079 -0.00128 0.00000 -0.00821 -0.00827 1.89253 A35 1.88236 0.00212 0.00000 0.00878 0.00905 1.89141 A36 1.93081 0.00015 0.00000 -0.00488 -0.00486 1.92595 A37 1.88480 0.00277 0.00000 0.01490 0.01532 1.90011 A38 1.84289 -0.00028 0.00000 -0.00424 -0.00417 1.83872 A39 1.99588 -0.00073 0.00000 -0.00483 -0.00519 1.99069 A40 1.91862 -0.00211 0.00000 -0.00477 -0.00493 1.91369 A41 1.92171 0.00045 0.00000 0.00093 0.00086 1.92258 A42 1.89788 -0.00024 0.00000 -0.00238 -0.00235 1.89554 A43 2.30998 0.00943 0.00000 0.01211 0.01230 2.32229 A44 1.87435 -0.00086 0.00000 0.00270 0.00222 1.87657 A45 2.09538 -0.00879 0.00000 -0.01560 -0.01534 2.08004 A46 2.28985 0.01067 0.00000 0.02275 0.02277 2.31263 A47 1.92305 -0.00223 0.00000 -0.00431 -0.00435 1.91870 A48 2.07028 -0.00844 0.00000 -0.01844 -0.01842 2.05186 A49 1.83444 0.00614 0.00000 0.01050 0.01033 1.84476 D1 -0.11695 0.00133 0.00000 -0.01269 -0.01267 -0.12962 D2 3.04429 0.00233 0.00000 0.01102 0.01127 3.05556 D3 2.96736 0.00010 0.00000 -0.02516 -0.02514 2.94222 D4 -0.15458 0.00110 0.00000 -0.00146 -0.00120 -0.15578 D5 0.02248 0.00483 0.00000 -0.01123 -0.01122 0.01126 D6 1.99879 -0.00371 0.00000 -0.04366 -0.04343 1.95536 D7 -2.36128 -0.01067 0.00000 -0.04171 -0.04168 -2.40296 D8 -3.06120 0.00599 0.00000 0.00130 0.00130 -3.05991 D9 -1.08490 -0.00254 0.00000 -0.03113 -0.03092 -1.11581 D10 0.83822 -0.00950 0.00000 -0.02918 -0.02917 0.80905 D11 -3.13357 -0.00410 0.00000 -0.04035 -0.04076 3.10885 D12 1.11720 0.00172 0.00000 -0.02475 -0.02486 1.09235 D13 -0.81972 0.01025 0.00000 0.03756 0.03783 -0.78189 D14 0.02791 -0.00315 0.00000 -0.01648 -0.01680 0.01111 D15 -2.00450 0.00268 0.00000 -0.00087 -0.00089 -2.00539 D16 2.34176 0.01121 0.00000 0.06144 0.06180 2.40356 D17 1.66288 -0.00060 0.00000 0.01683 0.01647 1.67935 D18 -0.53315 -0.00338 0.00000 -0.00879 -0.00796 -0.54111 D19 -2.71555 -0.00302 0.00000 0.02160 0.02044 -2.69511 D20 -2.48083 -0.00158 0.00000 0.00458 0.00457 -2.47626 D21 1.60633 -0.00437 0.00000 -0.02103 -0.01986 1.58647 D22 -0.57607 -0.00400 0.00000 0.00936 0.00854 -0.56754 D23 -0.42593 -0.00190 0.00000 0.00675 0.00685 -0.41908 D24 -2.62195 -0.00468 0.00000 -0.01886 -0.01758 -2.63954 D25 1.47883 -0.00431 0.00000 0.01152 0.01081 1.48964 D26 1.59919 0.01179 0.00000 0.02957 0.02948 1.62867 D27 -2.61934 0.01026 0.00000 0.02023 0.02021 -2.59912 D28 -0.50673 0.01117 0.00000 0.02241 0.02238 -0.48435 D29 -0.84590 -0.00350 0.00000 0.00484 0.00477 -0.84113 D30 1.21876 -0.00503 0.00000 -0.00449 -0.00449 1.21427 D31 -2.95182 -0.00412 0.00000 -0.00231 -0.00233 -2.95415 D32 -2.86564 -0.00083 0.00000 0.02065 0.02046 -2.84519 D33 -0.80098 -0.00236 0.00000 0.01132 0.01119 -0.78979 D34 1.31163 -0.00144 0.00000 0.01349 0.01335 1.32498 D35 1.84172 -0.00173 0.00000 -0.01896 -0.01905 1.82267 D36 -0.34335 -0.00309 0.00000 -0.02512 -0.02634 -0.36969 D37 -2.29104 -0.00495 0.00000 -0.02484 -0.02553 -2.31657 D38 -0.27595 -0.00003 0.00000 -0.02370 -0.02312 -0.29908 D39 -2.46102 -0.00139 0.00000 -0.02987 -0.03041 -2.49143 D40 1.87447 -0.00325 0.00000 -0.02958 -0.02960 1.84487 D41 -2.41470 0.00089 0.00000 -0.02880 -0.02754 -2.44224 D42 1.68341 -0.00047 0.00000 -0.03496 -0.03482 1.64859 D43 -0.26428 -0.00233 0.00000 -0.03468 -0.03401 -0.29829 D44 1.08086 -0.00854 0.00000 -0.03866 -0.03905 1.04181 D45 -0.97094 -0.00730 0.00000 -0.03819 -0.03860 -1.00954 D46 -3.05664 -0.00639 0.00000 -0.02957 -0.02995 -3.08659 D47 -2.91316 0.00539 0.00000 0.04191 0.04218 -2.87098 D48 1.31822 0.00663 0.00000 0.04239 0.04263 1.36085 D49 -0.76747 0.00754 0.00000 0.05100 0.05128 -0.71619 D50 -0.89924 -0.00192 0.00000 0.02390 0.02387 -0.87538 D51 -2.95104 -0.00067 0.00000 0.02437 0.02431 -2.92673 D52 1.24645 0.00024 0.00000 0.03299 0.03296 1.27941 D53 -0.63974 -0.00520 0.00000 -0.01341 -0.01364 -0.65338 D54 1.45246 -0.00879 0.00000 -0.03964 -0.03937 1.41309 D55 -2.45483 0.00325 0.00000 0.00121 0.00117 -2.45366 D56 -2.49462 0.00382 0.00000 0.05406 0.05436 -2.44026 D57 -0.40243 0.00023 0.00000 0.02783 0.02863 -0.37380 D58 1.97348 0.01227 0.00000 0.06868 0.06917 2.04264 D59 1.49798 -0.00492 0.00000 -0.00195 -0.00211 1.49587 D60 -2.69301 -0.00851 0.00000 -0.02818 -0.02784 -2.72085 D61 -0.31711 0.00353 0.00000 0.01267 0.01270 -0.30441 D62 -1.16285 0.00178 0.00000 -0.01035 -0.01033 -1.17319 D63 1.97979 0.00219 0.00000 -0.01059 -0.01048 1.96931 D64 0.83728 -0.00770 0.00000 -0.04655 -0.04628 0.79101 D65 -2.30325 -0.00729 0.00000 -0.04679 -0.04642 -2.34968 D66 -3.07365 0.00105 0.00000 0.01197 0.01171 -3.06194 D67 0.06899 0.00146 0.00000 0.01173 0.01157 0.08056 D68 1.90377 -0.00334 0.00000 -0.06550 -0.06560 1.83818 D69 -1.33005 -0.00686 0.00000 -0.07695 -0.07694 -1.40699 D70 -2.57447 -0.00506 0.00000 -0.02278 -0.02288 -2.59735 D71 0.47489 -0.00858 0.00000 -0.03423 -0.03423 0.44066 D72 -0.18901 0.00585 0.00000 0.02172 0.02228 -0.16674 D73 2.86034 0.00233 0.00000 0.01027 0.01093 2.87128 D74 -0.43202 0.00192 0.00000 0.01431 0.01399 -0.41803 D75 1.57035 0.00200 0.00000 0.01496 0.01483 1.58518 D76 -2.62230 0.00066 0.00000 0.00960 0.00938 -2.61291 D77 -2.56895 0.00369 0.00000 0.01769 0.01753 -2.55142 D78 -0.56657 0.00377 0.00000 0.01834 0.01837 -0.54821 D79 1.52396 0.00243 0.00000 0.01297 0.01292 1.53688 D80 1.63711 0.00386 0.00000 0.02512 0.02490 1.66201 D81 -2.64371 0.00395 0.00000 0.02577 0.02574 -2.61797 D82 -0.55317 0.00260 0.00000 0.02041 0.02029 -0.53288 D83 -0.41580 0.00739 0.00000 0.03791 0.03806 -0.37774 D84 2.64707 0.00547 0.00000 0.02973 0.03015 2.67722 D85 0.21966 -0.00554 0.00000 -0.02998 -0.03002 0.18964 D86 -2.92103 -0.00520 0.00000 -0.03021 -0.03017 -2.95120 Item Value Threshold Converged? Maximum Force 0.025091 0.000450 NO RMS Force 0.006402 0.000300 NO Maximum Displacement 0.271134 0.001800 NO RMS Displacement 0.053008 0.001200 NO Predicted change in Energy=-1.791686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223817 0.802655 -0.363553 2 1 0 1.816986 1.492749 -0.966759 3 6 0 1.155912 -0.570003 -0.643251 4 1 0 1.601835 -0.981320 -1.551581 5 6 0 0.401272 1.219059 0.693040 6 1 0 0.336265 2.289740 0.925871 7 6 0 0.432258 -1.398970 0.280914 8 1 0 0.378704 -2.456905 0.005223 9 6 0 -1.758526 -0.592084 0.177072 10 1 0 -2.144577 -1.416346 -0.418324 11 6 0 -1.477195 0.693044 -0.338992 12 1 0 -1.304532 0.827249 -1.406352 13 6 0 0.418348 0.393384 1.960251 14 1 0 1.155822 0.804974 2.680640 15 1 0 -0.595734 0.471748 2.411451 16 6 0 0.770404 -1.071644 1.693836 17 1 0 1.872589 -1.212447 1.773514 18 1 0 0.275984 -1.724549 2.439261 19 6 0 -2.391280 1.645101 0.358193 20 6 0 -2.506519 -0.323158 1.458390 21 8 0 -2.920693 2.693726 0.019215 22 8 0 -2.925712 -1.059669 2.341273 23 8 0 -2.734399 1.071176 1.602488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091758 0.000000 3 C 1.402509 2.190119 0.000000 4 H 2.176436 2.551338 1.092287 0.000000 5 C 1.402271 2.198656 2.357096 3.364721 0.000000 6 H 2.159116 2.531754 3.363346 4.294097 1.097631 7 C 2.426738 3.440378 1.436991 2.213680 2.650450 8 H 3.387468 4.314298 2.141254 2.469218 3.739828 9 C 3.336457 4.294084 3.027766 3.798917 2.865517 10 H 4.033986 4.945462 3.414691 3.938162 3.829078 11 C 2.703347 3.447499 2.936174 3.708678 2.206903 12 H 2.735066 3.221802 2.930601 3.426220 2.733264 13 C 2.493261 3.425227 2.872341 3.952647 1.512566 14 H 3.044953 3.770105 3.597057 4.615351 2.165956 15 H 3.334804 4.275040 3.672154 4.758817 2.122600 16 C 2.819827 3.840600 2.421205 3.351442 2.526889 17 H 3.008088 3.851009 2.601367 3.344096 3.040463 18 H 3.891133 4.932207 3.407218 4.270490 3.424881 19 C 3.781477 4.414546 4.300251 5.146872 2.844641 20 C 4.301435 5.279352 4.229803 5.135336 3.379266 21 O 4.571611 4.985990 5.263981 6.035447 3.696502 22 O 5.291779 6.320688 5.080041 5.971526 4.356385 23 O 4.427742 5.243459 4.782398 5.741412 3.268240 6 7 8 9 10 6 H 0.000000 7 C 3.745900 0.000000 8 H 4.835290 1.094577 0.000000 9 C 3.640571 2.336960 2.841627 0.000000 10 H 4.657951 2.670077 2.762082 1.087630 0.000000 11 C 2.727261 2.899451 3.672196 1.413160 2.213870 12 H 3.204740 3.289280 3.951138 2.174362 2.591447 13 C 2.161677 2.456196 3.456567 2.981553 3.937173 14 H 2.440373 3.337604 4.289712 4.088160 5.042864 15 H 2.525998 3.015882 3.913626 2.734278 3.737839 16 C 3.475219 1.489239 2.218962 2.987648 3.616235 17 H 3.917155 2.082594 2.628160 4.014782 4.580759 18 H 4.290512 2.188352 2.543902 3.246415 3.757645 19 C 2.859601 4.152675 4.962243 2.331991 3.168013 20 C 3.897722 3.343685 3.871573 1.507843 2.201844 21 O 3.404850 5.297256 6.116797 3.488853 4.205531 22 O 4.884915 3.954259 4.281187 2.502944 2.890115 23 O 3.372193 4.227989 4.968905 2.398035 3.258733 11 12 13 14 15 11 C 0.000000 12 H 1.089533 0.000000 13 C 2.994896 3.806649 0.000000 14 H 4.007928 4.770466 1.110061 0.000000 15 H 2.896702 3.899282 1.112693 1.803178 0.000000 16 C 3.506881 4.185967 1.530106 2.155000 2.182513 17 H 4.394841 4.936194 2.174484 2.325214 3.055503 18 H 4.078858 4.878365 2.176087 2.689027 2.363130 19 C 1.492660 2.227897 3.468054 4.322211 2.969278 20 C 2.307110 3.312848 3.052891 4.022353 2.278443 21 O 2.492935 2.850957 4.495374 5.221929 4.008168 22 O 3.514829 4.498153 3.665962 4.500110 2.789079 23 O 2.343691 3.340231 3.244566 4.045627 2.363815 16 17 18 19 20 16 C 0.000000 17 H 1.113995 0.000000 18 H 1.107428 1.804056 0.000000 19 C 4.377316 5.324406 4.774901 0.000000 20 C 3.369554 4.479590 3.266240 2.257822 0.000000 21 O 5.532319 6.427387 5.966281 1.222619 3.368138 22 O 3.752412 4.834189 3.271471 3.396175 1.223786 23 O 4.108974 5.144757 4.192692 1.412583 1.420162 21 22 23 21 O 0.000000 22 O 4.413610 0.000000 23 O 2.274671 2.263383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.945340 -1.535173 0.110284 2 1 0 -2.326837 -2.555216 0.187153 3 6 0 -2.415574 -0.629039 -0.851397 4 1 0 -3.099869 -0.950698 -1.639666 5 6 0 -0.891352 -1.048656 0.896907 6 1 0 -0.413700 -1.721626 1.620615 7 6 0 -1.919657 0.718267 -0.789940 8 1 0 -2.289204 1.380861 -1.578930 9 6 0 0.378218 0.498087 -1.154181 10 1 0 0.355771 0.859235 -2.179856 11 6 0 0.510778 -0.862793 -0.797173 12 1 0 0.253320 -1.642831 -1.512951 13 6 0 -1.030644 0.344590 1.469024 14 1 0 -1.463968 0.302302 2.490139 15 1 0 -0.004791 0.769734 1.539476 16 6 0 -1.919831 1.240874 0.604590 17 1 0 -2.976611 1.163461 0.948407 18 1 0 -1.596534 2.296518 0.691141 19 6 0 1.792873 -0.985709 -0.042749 20 6 0 1.341128 1.217319 -0.243631 21 8 0 2.612611 -1.885895 0.069016 22 8 0 1.583759 2.403926 -0.068282 23 8 0 2.073483 0.275925 0.527274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708573 0.7740572 0.6088033 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.1528373928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.009488 -0.010533 0.007820 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.283624685937E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 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 -0.011939702 -0.024956208 -0.000550827 2 1 -0.003578805 0.003192631 -0.005430847 3 6 -0.017983516 -0.001864537 0.015849526 4 1 -0.002697661 -0.001932751 -0.003595662 5 6 0.014701833 0.006064390 0.013013687 6 1 -0.009318873 0.005637956 -0.005605219 7 6 0.025910098 0.013589911 -0.022126754 8 1 -0.014055113 -0.003675221 0.001055626 9 6 0.005204892 0.009846976 0.008204440 10 1 0.013772943 -0.010733357 -0.001020704 11 6 -0.004182938 0.001015325 -0.001921739 12 1 0.012094892 0.006523673 -0.001799561 13 6 -0.009232914 -0.007128134 -0.018146356 14 1 0.004259101 0.006352078 0.002283417 15 1 -0.003733530 -0.000374471 0.007998246 16 6 -0.018336322 0.015752931 -0.003787236 17 1 0.007457495 -0.001913231 0.005484935 18 1 -0.004545703 -0.004911647 0.002588471 19 6 0.012294012 0.005881153 0.003558981 20 6 0.008427278 -0.013081085 0.007166507 21 8 0.005436734 -0.005490148 0.009486943 22 8 0.001115884 0.010865053 -0.004720542 23 8 -0.011070084 -0.008661288 -0.007985332 ------------------------------------------------------------------- Cartesian Forces: Max 0.025910098 RMS 0.009819443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023886489 RMS 0.005278310 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08918 -0.00286 0.00238 0.00331 0.00713 Eigenvalues --- 0.00851 0.01010 0.01288 0.01498 0.01790 Eigenvalues --- 0.01890 0.02115 0.02490 0.02611 0.02829 Eigenvalues --- 0.02967 0.03171 0.03365 0.03472 0.03673 Eigenvalues --- 0.03872 0.03986 0.04193 0.04371 0.04534 Eigenvalues --- 0.04921 0.05973 0.06624 0.06746 0.07149 Eigenvalues --- 0.08200 0.09029 0.09507 0.09694 0.10013 Eigenvalues --- 0.11647 0.13184 0.14432 0.16109 0.19515 Eigenvalues --- 0.20403 0.20801 0.26580 0.26743 0.30678 Eigenvalues --- 0.30976 0.34258 0.35741 0.39137 0.39881 Eigenvalues --- 0.40046 0.40098 0.40166 0.40612 0.40636 Eigenvalues --- 0.41634 0.42560 0.44295 0.48120 0.51199 Eigenvalues --- 0.64817 0.93764 0.94861 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 D16 1 -0.68056 -0.55725 0.12052 -0.11490 -0.09823 R3 R5 D13 D65 D56 1 0.09689 0.08790 -0.08696 0.08587 -0.08273 RFO step: Lambda0=3.278019868D-03 Lambda=-4.37371761D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.06620294 RMS(Int)= 0.00218538 Iteration 2 RMS(Cart)= 0.00253982 RMS(Int)= 0.00086386 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00086385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 0.00307 0.00000 0.00601 0.00601 2.06913 R2 2.65036 -0.00593 0.00000 0.00598 0.00647 2.65682 R3 2.64991 -0.00016 0.00000 -0.00075 0.00068 2.65059 R4 2.06412 0.00262 0.00000 0.00820 0.00820 2.07233 R5 2.71552 -0.02377 0.00000 -0.11688 -0.11771 2.59781 R6 2.07422 0.00486 0.00000 0.00369 0.00369 2.07791 R7 4.17044 -0.02128 0.00000 0.12882 0.12920 4.29964 R8 2.85833 -0.00823 0.00000 -0.01737 -0.01701 2.84132 R9 2.06845 0.00397 0.00000 0.00747 0.00747 2.07592 R10 4.41622 -0.02389 0.00000 -0.11639 -0.11754 4.29867 R11 2.81425 0.00320 0.00000 0.00684 0.00695 2.82120 R12 2.05532 0.00380 0.00000 0.00356 0.00356 2.05888 R13 2.67049 0.00389 0.00000 -0.01443 -0.01489 2.65559 R14 2.84941 -0.00457 0.00000 -0.01061 -0.01056 2.83885 R15 2.05892 0.00448 0.00000 0.00292 0.00292 2.06184 R16 2.82072 -0.00356 0.00000 -0.00976 -0.00970 2.81102 R17 2.09771 0.00667 0.00000 0.01262 0.01262 2.11034 R18 2.10268 0.00662 0.00000 0.00945 0.00945 2.11213 R19 2.89148 -0.00240 0.00000 -0.00771 -0.00747 2.88401 R20 2.10515 0.00801 0.00000 0.01338 0.01338 2.11852 R21 2.09274 0.00667 0.00000 0.01028 0.01028 2.10301 R22 2.31041 -0.00969 0.00000 0.00003 0.00003 2.31044 R23 2.66939 -0.00241 0.00000 0.00079 0.00065 2.67005 R24 2.31262 -0.01033 0.00000 -0.00164 -0.00164 2.31098 R25 2.68372 -0.00639 0.00000 -0.00034 -0.00045 2.68326 A1 2.13502 -0.00084 0.00000 -0.01059 -0.01098 2.12404 A2 2.14994 -0.00213 0.00000 -0.01097 -0.01148 2.13846 A3 1.99599 0.00290 0.00000 0.01978 0.02034 2.01632 A4 2.11137 0.00082 0.00000 -0.01648 -0.01583 2.09553 A5 2.04961 0.00212 0.00000 0.01420 0.01255 2.06216 A6 2.12136 -0.00296 0.00000 0.00135 0.00208 2.12344 A7 2.07628 0.00486 0.00000 0.02831 0.02488 2.10116 A8 1.64702 -0.01040 0.00000 -0.08964 -0.08853 1.55849 A9 2.05166 0.00234 0.00000 0.02142 0.01782 2.06948 A10 1.85593 -0.00204 0.00000 -0.01153 -0.01112 1.84480 A11 1.93417 0.00081 0.00000 0.03195 0.03078 1.96495 A12 1.84552 0.00108 0.00000 -0.01764 -0.01756 1.82796 A13 2.00448 0.00114 0.00000 0.03286 0.03075 2.03524 A14 1.81763 -0.00276 0.00000 -0.03771 -0.03863 1.77900 A15 1.94876 0.00515 0.00000 0.04881 0.04744 1.99620 A16 1.85111 -0.00375 0.00000 -0.06765 -0.06737 1.78374 A17 2.05162 0.00231 0.00000 -0.00554 -0.00759 2.04402 A18 1.75089 -0.00473 0.00000 0.00702 0.00812 1.75901 A19 1.66635 -0.00675 0.00000 -0.08604 -0.08539 1.58096 A20 1.71488 -0.00050 0.00000 0.03740 0.03673 1.75161 A21 2.08158 0.00096 0.00000 -0.02012 -0.02066 2.06091 A22 2.16511 0.00281 0.00000 0.02853 0.02846 2.19357 A23 2.00895 0.00154 0.00000 0.01798 0.01467 2.02362 A24 1.82026 0.00115 0.00000 0.01353 0.01373 1.83399 A25 1.78793 -0.00011 0.00000 -0.00753 -0.00797 1.77996 A26 1.86907 -0.00418 0.00000 -0.06840 -0.06778 1.80130 A27 1.72218 -0.00491 0.00000 -0.02181 -0.02066 1.70151 A28 2.09592 0.00294 0.00000 0.03393 0.03249 2.12841 A29 1.86247 -0.00054 0.00000 0.01196 0.01041 1.87288 A30 2.06696 0.00421 0.00000 0.02842 0.02577 2.09273 A31 1.92708 -0.00081 0.00000 -0.01086 -0.01083 1.91625 A32 1.86606 0.00177 0.00000 0.01716 0.01758 1.88364 A33 1.95993 -0.00189 0.00000 0.00044 -0.00031 1.95961 A34 1.89253 -0.00150 0.00000 -0.01815 -0.01821 1.87432 A35 1.89141 0.00178 0.00000 0.00987 0.01013 1.90154 A36 1.92595 0.00061 0.00000 0.00054 0.00063 1.92657 A37 1.90011 0.00212 0.00000 0.02167 0.02117 1.92128 A38 1.83872 -0.00014 0.00000 -0.00083 -0.00043 1.83829 A39 1.99069 -0.00049 0.00000 -0.01016 -0.01038 1.98031 A40 1.91369 -0.00143 0.00000 -0.01070 -0.01110 1.90259 A41 1.92258 0.00020 0.00000 0.00522 0.00589 1.92846 A42 1.89554 -0.00038 0.00000 -0.00615 -0.00627 1.88927 A43 2.32229 0.00684 0.00000 0.01289 0.01323 2.33552 A44 1.87657 -0.00114 0.00000 0.00647 0.00573 1.88231 A45 2.08004 -0.00586 0.00000 -0.01934 -0.01893 2.06111 A46 2.31263 0.00764 0.00000 0.01633 0.01664 2.32927 A47 1.91870 -0.00163 0.00000 -0.00644 -0.00707 1.91164 A48 2.05186 -0.00600 0.00000 -0.00990 -0.00959 2.04227 A49 1.84476 0.00533 0.00000 0.01308 0.01211 1.85687 D1 -0.12962 0.00128 0.00000 0.02475 0.02425 -0.10538 D2 3.05556 0.00187 0.00000 0.04878 0.04830 3.10386 D3 2.94222 0.00016 0.00000 -0.00335 -0.00388 2.93834 D4 -0.15578 0.00075 0.00000 0.02068 0.02018 -0.13560 D5 0.01126 0.00367 0.00000 0.01726 0.01747 0.02873 D6 1.95536 -0.00378 0.00000 -0.04387 -0.04433 1.91103 D7 -2.40296 -0.00797 0.00000 -0.11085 -0.11155 -2.51451 D8 -3.05991 0.00474 0.00000 0.04560 0.04581 -3.01409 D9 -1.11581 -0.00271 0.00000 -0.01552 -0.01598 -1.13179 D10 0.80905 -0.00690 0.00000 -0.08251 -0.08320 0.72585 D11 3.10885 -0.00322 0.00000 -0.02554 -0.02755 3.08130 D12 1.09235 0.00249 0.00000 0.06379 0.06332 1.15567 D13 -0.78189 0.00727 0.00000 0.05547 0.05612 -0.72577 D14 0.01111 -0.00273 0.00000 -0.00089 -0.00262 0.00849 D15 -2.00539 0.00298 0.00000 0.08844 0.08825 -1.91714 D16 2.40356 0.00776 0.00000 0.08012 0.08105 2.48461 D17 1.67935 -0.00293 0.00000 -0.05806 -0.05723 1.62212 D18 -0.54111 -0.00416 0.00000 -0.05847 -0.05792 -0.59903 D19 -2.69511 -0.00493 0.00000 -0.05355 -0.05391 -2.74903 D20 -2.47626 -0.00233 0.00000 -0.06592 -0.06479 -2.54105 D21 1.58647 -0.00356 0.00000 -0.06632 -0.06548 1.52099 D22 -0.56754 -0.00434 0.00000 -0.06141 -0.06147 -0.62900 D23 -0.41908 -0.00185 0.00000 -0.04328 -0.04321 -0.46229 D24 -2.63954 -0.00308 0.00000 -0.04368 -0.04390 -2.68344 D25 1.48964 -0.00385 0.00000 -0.03877 -0.03990 1.44975 D26 1.62867 0.00942 0.00000 0.07299 0.07298 1.70164 D27 -2.59912 0.00821 0.00000 0.05539 0.05544 -2.54368 D28 -0.48435 0.00900 0.00000 0.06770 0.06787 -0.41648 D29 -0.84113 -0.00287 0.00000 -0.04425 -0.04463 -0.88576 D30 1.21427 -0.00407 0.00000 -0.06185 -0.06217 1.15210 D31 -2.95415 -0.00329 0.00000 -0.04953 -0.04975 -3.00389 D32 -2.84519 -0.00146 0.00000 -0.03655 -0.03647 -2.88166 D33 -0.78979 -0.00267 0.00000 -0.05415 -0.05400 -0.84380 D34 1.32498 -0.00188 0.00000 -0.04183 -0.04158 1.28340 D35 1.82267 -0.00226 0.00000 -0.05092 -0.05068 1.77199 D36 -0.36969 -0.00338 0.00000 -0.06747 -0.06619 -0.43588 D37 -2.31657 -0.00481 0.00000 -0.10089 -0.09869 -2.41526 D38 -0.29908 -0.00043 0.00000 -0.03793 -0.03966 -0.33873 D39 -2.49143 -0.00156 0.00000 -0.05448 -0.05517 -2.54660 D40 1.84487 -0.00299 0.00000 -0.08789 -0.08767 1.75720 D41 -2.44224 0.00067 0.00000 -0.00778 -0.00930 -2.45154 D42 1.64859 -0.00045 0.00000 -0.02433 -0.02481 1.62378 D43 -0.29829 -0.00188 0.00000 -0.05774 -0.05731 -0.35560 D44 1.04181 -0.00571 0.00000 -0.06569 -0.06662 0.97519 D45 -1.00954 -0.00501 0.00000 -0.06338 -0.06384 -1.07338 D46 -3.08659 -0.00417 0.00000 -0.04956 -0.05014 -3.13673 D47 -2.87098 0.00460 0.00000 0.03657 0.03560 -2.83538 D48 1.36085 0.00530 0.00000 0.03889 0.03838 1.39923 D49 -0.71619 0.00614 0.00000 0.05271 0.05208 -0.66412 D50 -0.87538 -0.00202 0.00000 -0.04304 -0.04311 -0.91849 D51 -2.92673 -0.00132 0.00000 -0.04073 -0.04033 -2.96706 D52 1.27941 -0.00048 0.00000 -0.02691 -0.02664 1.25277 D53 -0.65338 -0.00386 0.00000 0.02953 0.03030 -0.62307 D54 1.41309 -0.00767 0.00000 -0.04515 -0.04551 1.36758 D55 -2.45366 0.00167 0.00000 0.05236 0.05259 -2.40107 D56 -2.44026 0.00406 0.00000 0.10093 0.10189 -2.33837 D57 -0.37380 0.00026 0.00000 0.02625 0.02608 -0.34772 D58 2.04264 0.00959 0.00000 0.12377 0.12418 2.16682 D59 1.49587 -0.00262 0.00000 0.02719 0.02808 1.52394 D60 -2.72085 -0.00642 0.00000 -0.04749 -0.04774 -2.76859 D61 -0.30441 0.00291 0.00000 0.05003 0.05036 -0.25405 D62 -1.17319 0.00122 0.00000 0.03458 0.03382 -1.13936 D63 1.96931 0.00175 0.00000 0.03857 0.03758 2.00689 D64 0.79101 -0.00605 0.00000 -0.08328 -0.08369 0.70732 D65 -2.34968 -0.00551 0.00000 -0.07930 -0.07993 -2.42961 D66 -3.06194 0.00061 0.00000 -0.01152 -0.01098 -3.07292 D67 0.08056 0.00115 0.00000 -0.00754 -0.00723 0.07333 D68 1.83818 -0.00293 0.00000 -0.06791 -0.06760 1.77058 D69 -1.40699 -0.00532 0.00000 -0.06892 -0.06850 -1.47549 D70 -2.59735 -0.00492 0.00000 -0.08082 -0.08110 -2.67845 D71 0.44066 -0.00732 0.00000 -0.08184 -0.08199 0.35867 D72 -0.16674 0.00366 0.00000 0.01762 0.01808 -0.14866 D73 2.87128 0.00126 0.00000 0.01661 0.01718 2.88846 D74 -0.41803 0.00207 0.00000 0.02646 0.02623 -0.39180 D75 1.58518 0.00229 0.00000 0.03163 0.03124 1.61642 D76 -2.61291 0.00106 0.00000 0.02061 0.02025 -2.59267 D77 -2.55142 0.00309 0.00000 0.03302 0.03308 -2.51833 D78 -0.54821 0.00331 0.00000 0.03819 0.03810 -0.51011 D79 1.53688 0.00208 0.00000 0.02717 0.02710 1.56399 D80 1.66201 0.00348 0.00000 0.04880 0.04874 1.71075 D81 -2.61797 0.00370 0.00000 0.05396 0.05376 -2.56421 D82 -0.53288 0.00247 0.00000 0.04294 0.04276 -0.49012 D83 -0.37774 0.00632 0.00000 0.07370 0.07416 -0.30357 D84 2.67722 0.00516 0.00000 0.07484 0.07539 2.75262 D85 0.18964 -0.00481 0.00000 -0.04175 -0.04226 0.14738 D86 -2.95120 -0.00437 0.00000 -0.03845 -0.03922 -2.99042 Item Value Threshold Converged? Maximum Force 0.023886 0.000450 NO RMS Force 0.005278 0.000300 NO Maximum Displacement 0.293946 0.001800 NO RMS Displacement 0.066275 0.001200 NO Predicted change in Energy=-2.412396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189129 0.782617 -0.379184 2 1 0 1.730517 1.449042 -1.058644 3 6 0 1.080333 -0.596779 -0.628324 4 1 0 1.457115 -1.016607 -1.568735 5 6 0 0.459884 1.257523 0.720836 6 1 0 0.390149 2.337078 0.917770 7 6 0 0.422660 -1.372994 0.296208 8 1 0 0.301197 -2.436358 0.048676 9 6 0 -1.708588 -0.594827 0.132605 10 1 0 -1.989027 -1.457428 -0.470976 11 6 0 -1.467645 0.701772 -0.352769 12 1 0 -1.232580 0.891365 -1.401223 13 6 0 0.445200 0.438459 1.981638 14 1 0 1.204660 0.834070 2.698452 15 1 0 -0.558572 0.558732 2.458305 16 6 0 0.734645 -1.036410 1.716832 17 1 0 1.835038 -1.218604 1.829732 18 1 0 0.198172 -1.676844 2.452028 19 6 0 -2.372565 1.625032 0.383065 20 6 0 -2.489067 -0.398541 1.401104 21 8 0 -2.873063 2.708804 0.118924 22 8 0 -2.907362 -1.163886 2.258308 23 8 0 -2.769200 0.982291 1.577190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094938 0.000000 3 C 1.405931 2.189361 0.000000 4 H 2.173489 2.532660 1.096628 0.000000 5 C 1.402632 2.194935 2.375632 3.377614 0.000000 6 H 2.176420 2.547824 3.387370 4.309098 1.099584 7 C 2.385432 3.392639 1.374700 2.162203 2.664829 8 H 3.366494 4.285492 2.109367 2.442920 3.757890 9 C 3.249006 4.174197 2.890864 3.618581 2.911956 10 H 3.889332 4.756883 3.191622 3.643528 3.845588 11 C 2.658135 3.359303 2.873040 3.603557 2.275270 12 H 2.630792 3.034520 2.856836 3.301951 2.738912 13 C 2.499070 3.452047 2.878717 3.968165 1.503563 14 H 3.078105 3.843239 3.623566 4.658072 2.155219 15 H 3.340049 4.289699 3.680829 4.770927 2.131751 16 C 2.812241 3.856488 2.410919 3.364121 2.515876 17 H 3.049819 3.933189 2.645427 3.425377 3.041694 18 H 3.879009 4.944094 3.381319 4.264668 3.417021 19 C 3.738495 4.352560 4.228694 5.045218 2.876094 20 C 4.253667 5.221955 4.110778 4.977379 3.449873 21 O 4.523241 4.915956 5.207168 5.956285 3.684705 22 O 5.246568 6.272120 4.955398 5.806601 4.423278 23 O 4.419913 5.235736 4.709210 5.635085 3.352026 6 7 8 9 10 6 H 0.000000 7 C 3.761918 0.000000 8 H 4.852723 1.098530 0.000000 9 C 3.690155 2.274759 2.727180 0.000000 10 H 4.689070 2.532181 2.544301 1.089512 0.000000 11 C 2.782066 2.880812 3.624613 1.405279 2.224401 12 H 3.178217 3.278477 3.940612 2.188145 2.637120 13 C 2.177062 2.474377 3.467224 3.020828 3.941467 14 H 2.468459 3.354614 4.305027 4.136705 5.049345 15 H 2.536895 3.060890 3.939046 2.839387 3.832988 16 C 3.483906 1.492915 2.220467 2.945192 3.518828 17 H 3.944902 2.090536 2.647215 3.978268 4.469202 18 H 4.301439 2.188671 2.522613 3.191586 3.657313 19 C 2.902672 4.099876 4.873982 2.330530 3.221498 20 C 4.000888 3.263206 3.710436 1.502254 2.208159 21 O 3.380073 5.249219 6.045954 3.502881 4.299651 22 O 4.992732 3.870738 4.098354 2.505894 2.894563 23 O 3.500253 4.168484 4.842608 2.387264 3.279617 11 12 13 14 15 11 C 0.000000 12 H 1.091080 0.000000 13 C 3.029482 3.803132 0.000000 14 H 4.058160 4.769775 1.116741 0.000000 15 H 2.957873 3.932034 1.117693 1.800686 0.000000 16 C 3.486345 4.160355 1.526152 2.164068 2.183272 17 H 4.399871 4.929637 2.168083 2.316360 3.046867 18 H 4.037282 4.846679 2.181008 2.716328 2.360192 19 C 1.487528 2.240874 3.450100 4.333956 2.955365 20 C 2.308692 3.331013 3.106044 4.104396 2.400179 21 O 2.495170 2.881860 4.431145 5.176526 3.930952 22 O 3.517270 4.518973 3.726087 4.592851 2.919628 23 O 2.344670 3.352672 3.285072 4.131678 2.417155 16 17 18 19 20 16 C 0.000000 17 H 1.121073 0.000000 18 H 1.112867 1.810128 0.000000 19 C 4.303134 5.280438 4.668156 0.000000 20 C 3.301346 4.422003 3.155909 2.268220 0.000000 21 O 5.440175 6.365345 5.840358 1.222633 3.383346 22 O 3.684245 4.762040 3.153569 3.403029 1.222916 23 O 4.046181 5.109474 4.079417 1.412929 1.419922 21 22 23 21 O 0.000000 22 O 4.424463 0.000000 23 O 2.262339 2.255901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.926471 -1.517554 0.000109 2 1 0 -2.286918 -2.549520 -0.063241 3 6 0 -2.345019 -0.531628 -0.910611 4 1 0 -2.970883 -0.806107 -1.768253 5 6 0 -0.932913 -1.120093 0.906885 6 1 0 -0.461660 -1.856536 1.573711 7 6 0 -1.881791 0.750895 -0.736388 8 1 0 -2.177265 1.488131 -1.495299 9 6 0 0.342824 0.506739 -1.143822 10 1 0 0.216179 0.919160 -2.144276 11 6 0 0.508863 -0.853636 -0.832982 12 1 0 0.213650 -1.644134 -1.524661 13 6 0 -1.033895 0.243564 1.532142 14 1 0 -1.499442 0.162113 2.543944 15 1 0 0.003436 0.635412 1.672270 16 6 0 -1.856932 1.209332 0.684180 17 1 0 -2.924411 1.175965 1.025033 18 1 0 -1.484233 2.250686 0.807263 19 6 0 1.772651 -0.979596 -0.058570 20 6 0 1.309031 1.232360 -0.251250 21 8 0 2.580848 -1.882935 0.101521 22 8 0 1.545160 2.415816 -0.053265 23 8 0 2.078176 0.289936 0.481163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562985 0.7891405 0.6215100 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.2137607752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.015624 0.000774 0.000668 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.171253179631E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9996 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 -0.015235255 0.000812781 0.013095828 2 1 -0.004398765 0.001823470 -0.003598475 3 6 0.007200138 0.013693587 -0.017599622 4 1 -0.002738849 0.000082632 -0.003885808 5 6 0.028596143 0.000730915 -0.000397222 6 1 -0.006869362 0.002341702 -0.005271083 7 6 0.010570708 -0.022368502 0.012225778 8 1 -0.010957901 -0.002760547 0.002799904 9 6 -0.007215018 0.014753415 0.001898740 10 1 0.013310695 -0.007288077 -0.000222066 11 6 -0.012370765 -0.007102561 -0.005810637 12 1 0.009526818 0.005647803 0.000937223 13 6 -0.010843517 -0.003985461 -0.012664930 14 1 0.002623828 0.003704375 0.000037820 15 1 -0.003091319 -0.000495827 0.004531925 16 6 -0.012732488 0.010560840 -0.000614260 17 1 0.002918189 -0.002039623 0.004191424 18 1 -0.003239060 -0.002216241 0.000443086 19 6 0.008720699 0.005472790 0.006017011 20 6 0.006538480 -0.006369918 0.008365386 21 8 0.005453937 -0.005791973 0.006808521 22 8 0.001409805 0.008651124 -0.004560634 23 8 -0.007177140 -0.007856705 -0.006727911 ------------------------------------------------------------------- Cartesian Forces: Max 0.028596143 RMS 0.008510876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021349671 RMS 0.004060407 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 --- -0.09411 -0.00407 0.00236 0.00329 0.00716 Eigenvalues --- 0.00866 0.01023 0.01451 0.01699 0.01874 Eigenvalues --- 0.01883 0.02160 0.02523 0.02563 0.02813 Eigenvalues --- 0.02971 0.03265 0.03330 0.03408 0.03718 Eigenvalues --- 0.03876 0.03968 0.04182 0.04323 0.04497 Eigenvalues --- 0.04868 0.05892 0.06596 0.06737 0.07140 Eigenvalues --- 0.08220 0.08937 0.09508 0.09787 0.09989 Eigenvalues --- 0.11632 0.13155 0.14405 0.16044 0.19523 Eigenvalues --- 0.20404 0.21683 0.26562 0.28697 0.30643 Eigenvalues --- 0.31134 0.34608 0.35738 0.39119 0.39885 Eigenvalues --- 0.40041 0.40098 0.40167 0.40611 0.40634 Eigenvalues --- 0.41868 0.42563 0.44303 0.48068 0.51139 Eigenvalues --- 0.64964 0.93759 0.94881 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.63765 -0.57620 -0.14140 0.12327 -0.11426 D7 D56 R3 D65 D13 1 0.10404 -0.10201 0.10169 0.10109 -0.09524 RFO step: Lambda0=4.146017913D-05 Lambda=-3.27586386D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.08836807 RMS(Int)= 0.00272541 Iteration 2 RMS(Cart)= 0.00348557 RMS(Int)= 0.00099113 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00099112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06913 0.00117 0.00000 0.00488 0.00488 2.07401 R2 2.65682 0.00434 0.00000 -0.00976 -0.00988 2.64695 R3 2.65059 -0.01136 0.00000 -0.02106 -0.02064 2.62995 R4 2.07233 0.00236 0.00000 -0.00001 -0.00001 2.07231 R5 2.59781 0.02135 0.00000 0.10497 0.10443 2.70224 R6 2.07791 0.00179 0.00000 0.00267 0.00267 2.08058 R7 4.29964 -0.00927 0.00000 0.00578 0.00566 4.30530 R8 2.84132 -0.00320 0.00000 -0.02433 -0.02448 2.81684 R9 2.07592 0.00325 0.00000 -0.00016 -0.00016 2.07576 R10 4.29867 -0.01006 0.00000 -0.19567 -0.19639 4.10228 R11 2.82120 0.00041 0.00000 -0.00959 -0.00883 2.81237 R12 2.05888 0.00247 0.00000 0.00367 0.00367 2.06255 R13 2.65559 -0.00041 0.00000 0.00707 0.00660 2.66220 R14 2.83885 -0.00203 0.00000 -0.01033 -0.01076 2.82809 R15 2.06184 0.00213 0.00000 -0.00091 -0.00091 2.06093 R16 2.81102 -0.00171 0.00000 -0.01125 -0.01097 2.80005 R17 2.11034 0.00312 0.00000 0.00861 0.00861 2.11895 R18 2.11213 0.00466 0.00000 0.00978 0.00978 2.12191 R19 2.88401 0.00014 0.00000 -0.00157 -0.00059 2.88342 R20 2.11852 0.00362 0.00000 0.00648 0.00648 2.12500 R21 2.10301 0.00313 0.00000 0.00765 0.00765 2.11067 R22 2.31044 -0.00884 0.00000 -0.00481 -0.00481 2.30563 R23 2.67005 -0.00294 0.00000 0.00346 0.00389 2.67394 R24 2.31098 -0.00909 0.00000 -0.00394 -0.00394 2.30704 R25 2.68326 -0.00769 0.00000 -0.02552 -0.02547 2.65779 A1 2.12404 -0.00195 0.00000 -0.00880 -0.00892 2.11512 A2 2.13846 -0.00339 0.00000 -0.01857 -0.01868 2.11977 A3 2.01632 0.00525 0.00000 0.02574 0.02579 2.04212 A4 2.09553 0.00276 0.00000 0.01499 0.01505 2.11059 A5 2.06216 -0.00593 0.00000 -0.01126 -0.01227 2.04989 A6 2.12344 0.00306 0.00000 -0.00621 -0.00604 2.11740 A7 2.10116 -0.00131 0.00000 0.00775 0.00576 2.10692 A8 1.55849 -0.00252 0.00000 -0.01678 -0.01570 1.54279 A9 2.06948 0.00513 0.00000 0.02865 0.02695 2.09643 A10 1.84480 -0.00143 0.00000 -0.02952 -0.02879 1.81601 A11 1.96495 0.00139 0.00000 0.01876 0.01709 1.98204 A12 1.82796 -0.00517 0.00000 -0.05113 -0.05198 1.77598 A13 2.03524 0.00336 0.00000 0.02677 0.02588 2.06111 A14 1.77900 -0.00479 0.00000 -0.02190 -0.02210 1.75690 A15 1.99620 0.00252 0.00000 0.00619 0.00525 2.00145 A16 1.78374 -0.00131 0.00000 -0.03685 -0.03570 1.74804 A17 2.04402 0.00118 0.00000 0.01324 0.01251 2.05654 A18 1.75901 -0.00465 0.00000 -0.01107 -0.01161 1.74740 A19 1.58096 -0.00476 0.00000 -0.06080 -0.06073 1.52023 A20 1.75161 0.00235 0.00000 0.07394 0.07408 1.82569 A21 2.06091 -0.00330 0.00000 -0.08063 -0.08164 1.97927 A22 2.19357 0.00155 0.00000 0.01588 0.01664 2.21021 A23 2.02362 0.00197 0.00000 0.02307 0.01847 2.04209 A24 1.83399 0.00061 0.00000 0.00778 0.00919 1.84319 A25 1.77996 0.00143 0.00000 -0.00578 -0.00765 1.77231 A26 1.80130 -0.00418 0.00000 -0.05093 -0.05053 1.75077 A27 1.70151 -0.00515 0.00000 -0.04313 -0.04055 1.66097 A28 2.12841 0.00308 0.00000 0.03075 0.03061 2.15902 A29 1.87288 -0.00128 0.00000 0.00443 0.00185 1.87473 A30 2.09273 0.00315 0.00000 0.02875 0.02592 2.11865 A31 1.91625 -0.00300 0.00000 -0.01712 -0.01661 1.89964 A32 1.88364 0.00013 0.00000 0.01013 0.00987 1.89351 A33 1.95961 0.00388 0.00000 0.02003 0.01955 1.97916 A34 1.87432 0.00030 0.00000 -0.00785 -0.00790 1.86642 A35 1.90154 -0.00007 0.00000 0.00159 0.00187 1.90341 A36 1.92657 -0.00142 0.00000 -0.00815 -0.00827 1.91830 A37 1.92128 -0.00055 0.00000 0.00968 0.00963 1.93091 A38 1.83829 0.00153 0.00000 0.01257 0.01213 1.85042 A39 1.98031 -0.00097 0.00000 -0.01392 -0.01348 1.96682 A40 1.90259 -0.00138 0.00000 0.00011 0.00049 1.90308 A41 1.92846 0.00196 0.00000 -0.00211 -0.00259 1.92587 A42 1.88927 -0.00069 0.00000 -0.00559 -0.00554 1.88372 A43 2.33552 0.00374 0.00000 0.02067 0.02082 2.35633 A44 1.88231 0.00016 0.00000 0.00444 0.00387 1.88617 A45 2.06111 -0.00397 0.00000 -0.02328 -0.02307 2.03805 A46 2.32927 0.00454 0.00000 0.01283 0.01355 2.34282 A47 1.91164 -0.00018 0.00000 -0.00047 -0.00192 1.90972 A48 2.04227 -0.00436 0.00000 -0.01236 -0.01163 2.03064 A49 1.85687 0.00258 0.00000 0.01656 0.01588 1.87275 D1 -0.10538 0.00033 0.00000 0.02245 0.02224 -0.08314 D2 3.10386 0.00207 0.00000 0.06352 0.06377 -3.11555 D3 2.93834 -0.00082 0.00000 0.00316 0.00253 2.94087 D4 -0.13560 0.00092 0.00000 0.04423 0.04406 -0.09154 D5 0.02873 0.00197 0.00000 0.01085 0.01070 0.03944 D6 1.91103 -0.00147 0.00000 -0.03267 -0.03171 1.87932 D7 -2.51451 -0.00807 0.00000 -0.09662 -0.09737 -2.61188 D8 -3.01409 0.00304 0.00000 0.02967 0.02986 -2.98424 D9 -1.13179 -0.00040 0.00000 -0.01385 -0.01256 -1.14435 D10 0.72585 -0.00700 0.00000 -0.07779 -0.07822 0.64763 D11 3.08130 -0.00390 0.00000 -0.04652 -0.04690 3.03439 D12 1.15567 -0.00078 0.00000 -0.00019 -0.00083 1.15483 D13 -0.72577 0.00628 0.00000 0.02226 0.02264 -0.70313 D14 0.00849 -0.00212 0.00000 -0.00561 -0.00606 0.00243 D15 -1.91714 0.00100 0.00000 0.04071 0.04001 -1.87713 D16 2.48461 0.00807 0.00000 0.06316 0.06348 2.54809 D17 1.62212 0.00224 0.00000 -0.08051 -0.07917 1.54295 D18 -0.59903 0.00001 0.00000 -0.08962 -0.08843 -0.68746 D19 -2.74903 -0.00019 0.00000 -0.08885 -0.08922 -2.83825 D20 -2.54105 -0.00017 0.00000 -0.08242 -0.08183 -2.62288 D21 1.52099 -0.00241 0.00000 -0.09153 -0.09110 1.42989 D22 -0.62900 -0.00260 0.00000 -0.09076 -0.09189 -0.72089 D23 -0.46229 -0.00167 0.00000 -0.09857 -0.09711 -0.55941 D24 -2.68344 -0.00391 0.00000 -0.10768 -0.10638 -2.78982 D25 1.44975 -0.00410 0.00000 -0.10691 -0.10716 1.34258 D26 1.70164 0.00539 0.00000 0.04535 0.04615 1.74780 D27 -2.54368 0.00419 0.00000 0.03240 0.03323 -2.51045 D28 -0.41648 0.00497 0.00000 0.04185 0.04247 -0.37402 D29 -0.88576 -0.00289 0.00000 -0.05020 -0.05062 -0.93639 D30 1.15210 -0.00409 0.00000 -0.06314 -0.06355 1.08855 D31 -3.00389 -0.00331 0.00000 -0.05370 -0.05431 -3.05820 D32 -2.88166 0.00111 0.00000 0.00523 0.00483 -2.87683 D33 -0.84380 -0.00009 0.00000 -0.00772 -0.00810 -0.85189 D34 1.28340 0.00068 0.00000 0.00172 0.00114 1.28454 D35 1.77199 0.00007 0.00000 -0.04606 -0.04756 1.72443 D36 -0.43588 -0.00075 0.00000 -0.05903 -0.05932 -0.49520 D37 -2.41526 -0.00162 0.00000 -0.08261 -0.07947 -2.49473 D38 -0.33873 -0.00128 0.00000 -0.05309 -0.05511 -0.39384 D39 -2.54660 -0.00210 0.00000 -0.06606 -0.06687 -2.61347 D40 1.75720 -0.00297 0.00000 -0.08964 -0.08702 1.67018 D41 -2.45154 -0.00038 0.00000 -0.05037 -0.05266 -2.50420 D42 1.62378 -0.00121 0.00000 -0.06334 -0.06442 1.55936 D43 -0.35560 -0.00208 0.00000 -0.08692 -0.08457 -0.44017 D44 0.97519 -0.00828 0.00000 -0.05598 -0.05563 0.91956 D45 -1.07338 -0.00723 0.00000 -0.06789 -0.06802 -1.14140 D46 -3.13673 -0.00684 0.00000 -0.06154 -0.06160 3.08485 D47 -2.83538 0.00283 0.00000 0.01853 0.01906 -2.81632 D48 1.39923 0.00388 0.00000 0.00663 0.00668 1.40591 D49 -0.66412 0.00427 0.00000 0.01297 0.01309 -0.65103 D50 -0.91849 -0.00112 0.00000 -0.02692 -0.02575 -0.94424 D51 -2.96706 -0.00007 0.00000 -0.03883 -0.03813 -3.00519 D52 1.25277 0.00032 0.00000 -0.03248 -0.03171 1.22106 D53 -0.62307 -0.00042 0.00000 0.06247 0.06475 -0.55832 D54 1.36758 -0.00310 0.00000 0.00826 0.00874 1.37632 D55 -2.40107 0.00500 0.00000 0.11010 0.11086 -2.29021 D56 -2.33837 0.00338 0.00000 0.07914 0.08022 -2.25815 D57 -0.34772 0.00070 0.00000 0.02494 0.02421 -0.32351 D58 2.16682 0.00880 0.00000 0.12677 0.12632 2.29315 D59 1.52394 -0.00281 0.00000 0.00875 0.01095 1.53489 D60 -2.76859 -0.00549 0.00000 -0.04546 -0.04506 -2.81365 D61 -0.25405 0.00262 0.00000 0.05638 0.05705 -0.19700 D62 -1.13936 0.00195 0.00000 0.04597 0.04514 -1.09422 D63 2.00689 0.00233 0.00000 0.04565 0.04427 2.05116 D64 0.70732 -0.00509 0.00000 -0.07066 -0.07132 0.63600 D65 -2.42961 -0.00470 0.00000 -0.07098 -0.07219 -2.50180 D66 -3.07292 0.00025 0.00000 -0.01102 -0.01035 -3.08328 D67 0.07333 0.00064 0.00000 -0.01134 -0.01122 0.06211 D68 1.77058 -0.00359 0.00000 -0.08790 -0.08716 1.68342 D69 -1.47549 -0.00463 0.00000 -0.06725 -0.06629 -1.54178 D70 -2.67845 -0.00418 0.00000 -0.10855 -0.10920 -2.78765 D71 0.35867 -0.00522 0.00000 -0.08791 -0.08834 0.27033 D72 -0.14866 0.00375 0.00000 -0.00809 -0.00766 -0.15632 D73 2.88846 0.00271 0.00000 0.01255 0.01321 2.90166 D74 -0.39180 -0.00019 0.00000 0.00673 0.00751 -0.38429 D75 1.61642 0.00056 0.00000 0.02719 0.02781 1.64424 D76 -2.59267 0.00004 0.00000 0.01915 0.01980 -2.57287 D77 -2.51833 0.00110 0.00000 0.01409 0.01434 -2.50399 D78 -0.51011 0.00185 0.00000 0.03456 0.03464 -0.47546 D79 1.56399 0.00133 0.00000 0.02652 0.02663 1.59061 D80 1.71075 0.00160 0.00000 0.02743 0.02759 1.73834 D81 -2.56421 0.00235 0.00000 0.04789 0.04789 -2.51632 D82 -0.49012 0.00183 0.00000 0.03985 0.03987 -0.45025 D83 -0.30357 0.00472 0.00000 0.07518 0.07622 -0.22735 D84 2.75262 0.00436 0.00000 0.09480 0.09544 2.84806 D85 0.14738 -0.00340 0.00000 -0.04124 -0.04184 0.10553 D86 -2.99042 -0.00311 0.00000 -0.04157 -0.04261 -3.03302 Item Value Threshold Converged? Maximum Force 0.021350 0.000450 NO RMS Force 0.004060 0.000300 NO Maximum Displacement 0.443863 0.001800 NO RMS Displacement 0.088607 0.001200 NO Predicted change in Energy=-2.045487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182731 0.768972 -0.416497 2 1 0 1.690149 1.426076 -1.134335 3 6 0 1.078039 -0.609299 -0.643174 4 1 0 1.432518 -1.054873 -1.580398 5 6 0 0.494266 1.283449 0.678120 6 1 0 0.411270 2.370771 0.829906 7 6 0 0.371998 -1.385365 0.328430 8 1 0 0.194188 -2.447518 0.112114 9 6 0 -1.638161 -0.603159 0.083632 10 1 0 -1.843086 -1.477173 -0.537159 11 6 0 -1.452505 0.720095 -0.362657 12 1 0 -1.206520 0.982621 -1.392210 13 6 0 0.402238 0.496785 1.940895 14 1 0 1.159199 0.890200 2.668595 15 1 0 -0.609667 0.670313 2.395609 16 6 0 0.632889 -0.998291 1.741573 17 1 0 1.716452 -1.230888 1.932088 18 1 0 0.022041 -1.585811 2.469026 19 6 0 -2.308489 1.594210 0.473240 20 6 0 -2.393515 -0.491727 1.370766 21 8 0 -2.773182 2.715997 0.353806 22 8 0 -2.775719 -1.295642 2.206272 23 8 0 -2.706105 0.857763 1.614177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097520 0.000000 3 C 1.400705 2.181437 0.000000 4 H 2.177950 2.533861 1.096622 0.000000 5 C 1.391710 2.176114 2.380988 3.383632 0.000000 6 H 2.171275 2.527098 3.390482 4.311328 1.100998 7 C 2.419375 3.432405 1.429961 2.208519 2.694402 8 H 3.406237 4.335465 2.175017 2.517443 3.785568 9 C 3.176524 4.083979 2.811766 3.521663 2.908600 10 H 3.770318 4.611857 3.049167 3.463563 3.815908 11 C 2.636239 3.312125 2.872218 3.599551 2.278267 12 H 2.589629 2.941741 2.883483 3.339359 2.696189 13 C 2.498110 3.461117 2.890941 3.983543 1.490608 14 H 3.087563 3.877029 3.636331 4.681020 2.135129 15 H 3.336220 4.280284 3.704047 4.791181 2.131754 16 C 2.843029 3.907199 2.456928 3.417324 2.521208 17 H 3.130520 4.057474 2.725054 3.528336 3.063996 18 H 3.901083 4.983800 3.428483 4.320784 3.415113 19 C 3.696115 4.312966 4.191707 5.022967 2.827364 20 C 4.192041 5.160408 4.015155 4.864672 3.459810 21 O 4.475882 4.878503 5.184927 5.970638 3.582400 22 O 5.177922 6.205754 4.841680 5.666224 4.436188 23 O 4.388003 5.215779 4.644099 5.567018 3.361516 6 7 8 9 10 6 H 0.000000 7 C 3.789668 0.000000 8 H 4.876296 1.098443 0.000000 9 C 3.688002 2.170831 2.599994 0.000000 10 H 4.664512 2.379973 2.348108 1.091456 0.000000 11 C 2.760543 2.870431 3.601497 1.408774 2.238525 12 H 3.079286 3.325609 3.998853 2.208873 2.680842 13 C 2.178578 2.478597 3.472268 2.970275 3.883136 14 H 2.476342 3.357715 4.313606 4.091134 4.989493 15 H 2.526914 3.076151 3.947328 2.832802 3.838508 16 C 3.497261 1.488242 2.224377 2.839466 3.398883 17 H 3.986258 2.098366 2.666417 3.881271 4.339142 18 H 4.300321 2.178255 2.515394 3.067895 3.539442 19 C 2.850851 4.010467 4.767532 2.330143 3.266634 20 C 4.043914 3.087574 3.479300 1.496560 2.216812 21 O 3.238301 5.168556 5.960334 3.518248 4.386522 22 O 5.049145 3.666396 3.812173 2.505828 2.903304 23 O 3.552789 4.019886 4.646803 2.370099 3.290133 11 12 13 14 15 11 C 0.000000 12 H 1.090600 0.000000 13 C 2.965854 3.732790 0.000000 14 H 4.004800 4.700564 1.121300 0.000000 15 H 2.884594 3.847250 1.122867 1.803264 0.000000 16 C 3.424836 4.138603 1.525838 2.168587 2.180813 17 H 4.372011 4.949176 2.170735 2.313437 3.039778 18 H 3.938263 4.797431 2.181898 2.731957 2.344044 19 C 1.481724 2.251284 3.272063 4.164142 2.726735 20 C 2.314901 3.349133 3.019675 4.026892 2.362784 21 O 2.498225 2.916778 4.186532 4.914815 3.610343 22 O 3.523278 4.538936 3.658228 4.524955 2.931314 23 O 2.344853 3.361950 3.146244 4.006673 2.245178 16 17 18 19 20 16 C 0.000000 17 H 1.124503 0.000000 18 H 1.116916 1.812541 0.000000 19 C 4.120854 5.129286 4.418944 0.000000 20 C 3.090829 4.213463 2.870210 2.272425 0.000000 21 O 5.227156 6.182693 5.549142 1.220086 3.386421 22 O 3.452965 4.500997 2.825013 3.401903 1.220831 23 O 3.822309 4.901280 3.760931 1.414988 1.406443 21 22 23 21 O 0.000000 22 O 4.418697 0.000000 23 O 2.246346 2.234406 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.948720 -1.481830 -0.070044 2 1 0 -2.322130 -2.501438 -0.229772 3 6 0 -2.367337 -0.420465 -0.882594 4 1 0 -3.018922 -0.595492 -1.747106 5 6 0 -0.936960 -1.214384 0.847383 6 1 0 -0.459163 -2.030309 1.411451 7 6 0 -1.805266 0.868801 -0.624414 8 1 0 -2.046051 1.686274 -1.317478 9 6 0 0.269916 0.515857 -1.155033 10 1 0 0.044484 0.977477 -2.118030 11 6 0 0.471530 -0.856202 -0.907144 12 1 0 0.146153 -1.647546 -1.583393 13 6 0 -0.890611 0.100784 1.547451 14 1 0 -1.319083 -0.021420 2.576427 15 1 0 0.184470 0.399107 1.674072 16 6 0 -1.653192 1.202770 0.817876 17 1 0 -2.696121 1.264342 1.233828 18 1 0 -1.158852 2.190872 0.981535 19 6 0 1.713624 -0.984892 -0.109553 20 6 0 1.240179 1.231957 -0.268758 21 8 0 2.505030 -1.885779 0.115588 22 8 0 1.469433 2.407335 -0.031359 23 8 0 2.036315 0.291413 0.409201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488115 0.8324202 0.6467638 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6855382279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.021369 -0.012864 0.007201 Ang= -2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.315946847733E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9993 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 -0.004275211 -0.010299194 -0.000520348 2 1 -0.002579576 0.000605031 -0.002436265 3 6 -0.015436490 -0.010828681 0.018080501 4 1 -0.001909128 -0.000507896 -0.000242975 5 6 0.007372884 0.003628545 0.001696812 6 1 -0.004538764 0.001546637 -0.004173642 7 6 0.021723593 0.013391081 -0.021100618 8 1 -0.004421723 -0.000313942 0.001062020 9 6 0.002332297 0.001098258 -0.000767661 10 1 0.005205964 -0.002365350 -0.002322232 11 6 -0.003121005 -0.000775928 -0.000563657 12 1 0.004937030 0.003866925 0.001230482 13 6 -0.005451088 -0.004023010 -0.001946640 14 1 0.001391205 0.001440615 0.000054806 15 1 0.000683379 0.000451971 0.003929040 16 6 -0.004288452 0.007960700 -0.001930451 17 1 0.000655441 -0.001192742 0.003326982 18 1 -0.002480257 -0.000866548 -0.000345780 19 6 0.004791195 0.000438711 0.003678167 20 6 0.004422297 -0.006747853 0.003534706 21 8 0.003356841 -0.000014810 0.003236181 22 8 0.000005171 0.001040851 -0.000233796 23 8 -0.008375600 0.002466628 -0.003245630 ------------------------------------------------------------------- Cartesian Forces: Max 0.021723593 RMS 0.006076846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026399387 RMS 0.002932079 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 --- -0.09429 -0.00478 0.00314 0.00359 0.00710 Eigenvalues --- 0.00947 0.01030 0.01446 0.01712 0.01850 Eigenvalues --- 0.01899 0.02209 0.02514 0.02737 0.02815 Eigenvalues --- 0.02949 0.03260 0.03306 0.03470 0.03710 Eigenvalues --- 0.03862 0.03938 0.04163 0.04294 0.04455 Eigenvalues --- 0.04883 0.05912 0.06544 0.06714 0.07136 Eigenvalues --- 0.08189 0.08835 0.09512 0.09828 0.09946 Eigenvalues --- 0.11574 0.13200 0.14453 0.15970 0.19535 Eigenvalues --- 0.20251 0.22552 0.26515 0.29980 0.30596 Eigenvalues --- 0.31864 0.35094 0.35776 0.39107 0.39887 Eigenvalues --- 0.40039 0.40098 0.40170 0.40609 0.40637 Eigenvalues --- 0.42158 0.42579 0.44305 0.48015 0.51109 Eigenvalues --- 0.65138 0.93753 0.94935 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.65303 -0.57103 -0.13280 0.12576 -0.11109 R3 D65 D7 D13 D56 1 0.10382 0.09848 0.09709 -0.09586 -0.09304 RFO step: Lambda0=1.181999439D-04 Lambda=-2.09053745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.12141503 RMS(Int)= 0.00571727 Iteration 2 RMS(Cart)= 0.00734575 RMS(Int)= 0.00172267 Iteration 3 RMS(Cart)= 0.00002416 RMS(Int)= 0.00172256 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07401 0.00076 0.00000 0.00362 0.00362 2.07763 R2 2.64695 -0.00230 0.00000 0.01221 0.01391 2.66086 R3 2.62995 -0.00003 0.00000 -0.00873 -0.00663 2.62332 R4 2.07231 -0.00020 0.00000 0.00536 0.00536 2.07767 R5 2.70224 -0.02640 0.00000 -0.14849 -0.14893 2.55330 R6 2.08058 0.00129 0.00000 0.00025 0.00025 2.08083 R7 4.30530 -0.00910 0.00000 -0.10204 -0.10225 4.20305 R8 2.81684 0.00004 0.00000 0.01985 0.01900 2.83584 R9 2.07576 0.00081 0.00000 0.00769 0.00769 2.08345 R10 4.10228 -0.00607 0.00000 -0.00140 -0.00254 4.09974 R11 2.81237 0.00257 0.00000 0.01207 0.01282 2.82519 R12 2.06255 0.00224 0.00000 0.00719 0.00719 2.06974 R13 2.66220 -0.00004 0.00000 -0.02137 -0.02343 2.63877 R14 2.82809 0.00124 0.00000 0.00668 0.00624 2.83433 R15 2.06093 0.00088 0.00000 0.00003 0.00003 2.06097 R16 2.80005 0.00068 0.00000 0.00620 0.00604 2.80610 R17 2.11895 0.00148 0.00000 0.00537 0.00537 2.12432 R18 2.12191 0.00105 0.00000 0.00241 0.00241 2.12432 R19 2.88342 -0.00240 0.00000 -0.00926 -0.00955 2.87386 R20 2.12500 0.00144 0.00000 0.00470 0.00470 2.12970 R21 2.11067 0.00159 0.00000 0.00679 0.00679 2.11745 R22 2.30563 -0.00161 0.00000 0.00322 0.00322 2.30885 R23 2.67394 -0.00005 0.00000 -0.01462 -0.01368 2.66026 R24 2.30704 -0.00085 0.00000 -0.00082 -0.00082 2.30622 R25 2.65779 0.00355 0.00000 0.03715 0.03801 2.69580 A1 2.11512 -0.00019 0.00000 -0.01572 -0.01575 2.09936 A2 2.11977 0.00008 0.00000 -0.00524 -0.00514 2.11463 A3 2.04212 0.00006 0.00000 0.01823 0.01779 2.05991 A4 2.11059 -0.00064 0.00000 -0.01920 -0.01816 2.09243 A5 2.04989 0.00366 0.00000 0.01811 0.01522 2.06511 A6 2.11740 -0.00304 0.00000 -0.00215 -0.00095 2.11645 A7 2.10692 0.00238 0.00000 0.01175 0.01008 2.11700 A8 1.54279 -0.00474 0.00000 -0.01544 -0.01576 1.52702 A9 2.09643 -0.00069 0.00000 0.01021 0.00826 2.10469 A10 1.81601 -0.00180 0.00000 -0.05816 -0.05587 1.76015 A11 1.98204 0.00053 0.00000 0.02444 0.02248 2.00451 A12 1.77598 0.00190 0.00000 -0.02716 -0.02848 1.74750 A13 2.06111 -0.00075 0.00000 0.01599 0.01473 2.07584 A14 1.75690 -0.00106 0.00000 -0.05979 -0.06169 1.69521 A15 2.00145 0.00276 0.00000 0.05664 0.05520 2.05665 A16 1.74804 -0.00128 0.00000 -0.02098 -0.01880 1.72924 A17 2.05654 0.00018 0.00000 -0.01267 -0.01535 2.04119 A18 1.74740 -0.00134 0.00000 -0.02058 -0.01993 1.72747 A19 1.52023 -0.00142 0.00000 -0.00379 -0.00089 1.51935 A20 1.82569 -0.00119 0.00000 0.03972 0.03455 1.86024 A21 1.97927 0.00065 0.00000 -0.08737 -0.08649 1.89278 A22 2.21021 0.00052 0.00000 0.01125 0.01064 2.22085 A23 2.04209 0.00028 0.00000 0.00593 0.00428 2.04637 A24 1.84319 0.00055 0.00000 0.01111 0.01265 1.85584 A25 1.77231 0.00059 0.00000 0.05041 0.04480 1.81711 A26 1.75077 -0.00252 0.00000 -0.12345 -0.12313 1.62764 A27 1.66097 -0.00198 0.00000 -0.01573 -0.01087 1.65010 A28 2.15902 0.00038 0.00000 0.04093 0.04253 2.20156 A29 1.87473 0.00077 0.00000 0.01270 0.01022 1.88495 A30 2.11865 0.00104 0.00000 -0.00015 -0.00483 2.11381 A31 1.89964 0.00139 0.00000 0.00315 0.00329 1.90292 A32 1.89351 0.00110 0.00000 0.00632 0.00737 1.90088 A33 1.97916 -0.00335 0.00000 -0.00806 -0.00995 1.96921 A34 1.86642 -0.00133 0.00000 -0.01706 -0.01735 1.84907 A35 1.90341 0.00075 0.00000 0.00300 0.00463 1.90804 A36 1.91830 0.00152 0.00000 0.01188 0.01139 1.92969 A37 1.93091 0.00185 0.00000 0.02872 0.02720 1.95812 A38 1.85042 -0.00047 0.00000 -0.00230 -0.00161 1.84881 A39 1.96682 -0.00030 0.00000 -0.01608 -0.01604 1.95078 A40 1.90308 -0.00055 0.00000 -0.00219 -0.00140 1.90168 A41 1.92587 -0.00055 0.00000 -0.00291 -0.00278 1.92310 A42 1.88372 -0.00005 0.00000 -0.00583 -0.00616 1.87756 A43 2.35633 0.00129 0.00000 -0.00811 -0.00714 2.34919 A44 1.88617 0.00036 0.00000 0.01437 0.01195 1.89812 A45 2.03805 -0.00169 0.00000 -0.00418 -0.00315 2.03490 A46 2.34282 0.00129 0.00000 0.00445 0.00573 2.34855 A47 1.90972 -0.00109 0.00000 -0.01002 -0.01259 1.89713 A48 2.03064 -0.00020 0.00000 0.00556 0.00685 2.03749 A49 1.87275 0.00044 0.00000 0.00474 0.00297 1.87571 D1 -0.08314 0.00062 0.00000 0.02879 0.02862 -0.05452 D2 -3.11555 0.00098 0.00000 0.06196 0.06290 -3.05265 D3 2.94087 0.00014 0.00000 0.00271 0.00192 2.94279 D4 -0.09154 0.00049 0.00000 0.03588 0.03619 -0.05535 D5 0.03944 0.00180 0.00000 -0.00180 -0.00211 0.03732 D6 1.87932 -0.00288 0.00000 -0.07772 -0.07611 1.80321 D7 -2.61188 -0.00354 0.00000 -0.11729 -0.11783 -2.72971 D8 -2.98424 0.00230 0.00000 0.02510 0.02558 -2.95866 D9 -1.14435 -0.00237 0.00000 -0.05082 -0.04842 -1.19277 D10 0.64763 -0.00303 0.00000 -0.09039 -0.09014 0.55749 D11 3.03439 -0.00104 0.00000 -0.03569 -0.03811 2.99629 D12 1.15483 0.00143 0.00000 0.02051 0.01711 1.17194 D13 -0.70313 0.00262 0.00000 0.05732 0.05793 -0.64520 D14 0.00243 -0.00084 0.00000 -0.00127 -0.00222 0.00022 D15 -1.87713 0.00162 0.00000 0.05494 0.05300 -1.82413 D16 2.54809 0.00282 0.00000 0.09175 0.09382 2.64192 D17 1.54295 -0.00358 0.00000 -0.15688 -0.15745 1.38550 D18 -0.68746 -0.00322 0.00000 -0.17185 -0.17092 -0.85838 D19 -2.83825 -0.00318 0.00000 -0.13928 -0.14214 -2.98038 D20 -2.62288 -0.00264 0.00000 -0.15590 -0.15597 -2.77885 D21 1.42989 -0.00228 0.00000 -0.17087 -0.16945 1.26045 D22 -0.72089 -0.00224 0.00000 -0.13830 -0.14066 -0.86155 D23 -0.55941 -0.00198 0.00000 -0.16144 -0.16062 -0.72003 D24 -2.78982 -0.00162 0.00000 -0.17640 -0.17410 -2.96391 D25 1.34258 -0.00158 0.00000 -0.14384 -0.14531 1.19727 D26 1.74780 0.00377 0.00000 0.04338 0.04368 1.79148 D27 -2.51045 0.00354 0.00000 0.02828 0.02886 -2.48159 D28 -0.37402 0.00405 0.00000 0.04265 0.04206 -0.33195 D29 -0.93639 -0.00173 0.00000 -0.06131 -0.06199 -0.99837 D30 1.08855 -0.00196 0.00000 -0.07641 -0.07681 1.01175 D31 -3.05820 -0.00145 0.00000 -0.06204 -0.06361 -3.12181 D32 -2.87683 -0.00088 0.00000 0.01143 0.00987 -2.86696 D33 -0.85189 -0.00111 0.00000 -0.00367 -0.00495 -0.85684 D34 1.28454 -0.00061 0.00000 0.01070 0.00825 1.29279 D35 1.72443 -0.00275 0.00000 -0.15758 -0.15680 1.56762 D36 -0.49520 -0.00272 0.00000 -0.17354 -0.17290 -0.66810 D37 -2.49473 -0.00299 0.00000 -0.16811 -0.16514 -2.65987 D38 -0.39384 -0.00118 0.00000 -0.14834 -0.14892 -0.54277 D39 -2.61347 -0.00116 0.00000 -0.16430 -0.16502 -2.77849 D40 1.67018 -0.00142 0.00000 -0.15887 -0.15726 1.51292 D41 -2.50420 -0.00055 0.00000 -0.12176 -0.12136 -2.62556 D42 1.55936 -0.00052 0.00000 -0.13771 -0.13746 1.42190 D43 -0.44017 -0.00079 0.00000 -0.13228 -0.12970 -0.56987 D44 0.91956 -0.00181 0.00000 -0.09982 -0.10069 0.81887 D45 -1.14140 -0.00186 0.00000 -0.11099 -0.11267 -1.25407 D46 3.08485 -0.00135 0.00000 -0.09370 -0.09571 2.98915 D47 -2.81632 0.00150 0.00000 0.00315 0.00363 -2.81269 D48 1.40591 0.00145 0.00000 -0.00802 -0.00836 1.39755 D49 -0.65103 0.00197 0.00000 0.00928 0.00861 -0.64242 D50 -0.94424 -0.00077 0.00000 -0.03865 -0.03513 -0.97937 D51 -3.00519 -0.00082 0.00000 -0.04981 -0.04712 -3.05231 D52 1.22106 -0.00031 0.00000 -0.03252 -0.03015 1.19091 D53 -0.55832 -0.00057 0.00000 0.14117 0.14538 -0.41294 D54 1.37632 -0.00318 0.00000 0.04097 0.04057 1.41689 D55 -2.29021 0.00116 0.00000 0.13718 0.13810 -2.15211 D56 -2.25815 0.00201 0.00000 0.11092 0.11472 -2.14343 D57 -0.32351 -0.00059 0.00000 0.01072 0.00991 -0.31360 D58 2.29315 0.00375 0.00000 0.10693 0.10744 2.40059 D59 1.53489 -0.00014 0.00000 0.06579 0.06894 1.60383 D60 -2.81365 -0.00274 0.00000 -0.03441 -0.03587 -2.84953 D61 -0.19700 0.00159 0.00000 0.06180 0.06166 -0.13534 D62 -1.09422 -0.00051 0.00000 0.01485 0.01121 -1.08301 D63 2.05116 -0.00006 0.00000 0.01896 0.01427 2.06543 D64 0.63600 -0.00174 0.00000 -0.03793 -0.03717 0.59883 D65 -2.50180 -0.00128 0.00000 -0.03382 -0.03411 -2.53591 D66 -3.08328 0.00026 0.00000 0.00413 0.00560 -3.07768 D67 0.06211 0.00071 0.00000 0.00824 0.00866 0.07077 D68 1.68342 -0.00275 0.00000 -0.19398 -0.19067 1.49275 D69 -1.54178 -0.00346 0.00000 -0.16095 -0.15783 -1.69961 D70 -2.78765 -0.00268 0.00000 -0.14372 -0.14506 -2.93272 D71 0.27033 -0.00339 0.00000 -0.11070 -0.11223 0.15811 D72 -0.15632 0.00131 0.00000 -0.03541 -0.03651 -0.19283 D73 2.90166 0.00059 0.00000 -0.00238 -0.00367 2.89799 D74 -0.38429 0.00190 0.00000 0.07163 0.07090 -0.31339 D75 1.64424 0.00206 0.00000 0.08392 0.08389 1.72813 D76 -2.57287 0.00135 0.00000 0.07374 0.07392 -2.49895 D77 -2.50399 0.00182 0.00000 0.07083 0.07006 -2.43393 D78 -0.47546 0.00198 0.00000 0.08312 0.08305 -0.39241 D79 1.59061 0.00127 0.00000 0.07295 0.07308 1.66369 D80 1.73834 0.00212 0.00000 0.08290 0.08181 1.82015 D81 -2.51632 0.00228 0.00000 0.09519 0.09480 -2.42152 D82 -0.45025 0.00157 0.00000 0.08501 0.08483 -0.36541 D83 -0.22735 0.00388 0.00000 0.11600 0.11699 -0.11036 D84 2.84806 0.00346 0.00000 0.14172 0.14275 2.99081 D85 0.10553 -0.00286 0.00000 -0.07755 -0.07845 0.02708 D86 -3.03302 -0.00250 0.00000 -0.07427 -0.07602 -3.10904 Item Value Threshold Converged? Maximum Force 0.026399 0.000450 NO RMS Force 0.002932 0.000300 NO Maximum Displacement 0.617077 0.001800 NO RMS Displacement 0.121686 0.001200 NO Predicted change in Energy=-1.971701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138933 0.707753 -0.473095 2 1 0 1.578821 1.308980 -1.281664 3 6 0 1.037941 -0.690723 -0.602382 4 1 0 1.352832 -1.178773 -1.535901 5 6 0 0.515336 1.309222 0.611555 6 1 0 0.412028 2.403516 0.677394 7 6 0 0.397166 -1.379527 0.367442 8 1 0 0.189838 -2.451229 0.212493 9 6 0 -1.588053 -0.589071 -0.007744 10 1 0 -1.726349 -1.422080 -0.705289 11 6 0 -1.426032 0.761057 -0.325191 12 1 0 -1.141192 1.163368 -1.298051 13 6 0 0.391132 0.584210 1.919575 14 1 0 1.160401 0.984399 2.634952 15 1 0 -0.608292 0.823373 2.375264 16 6 0 0.568266 -0.919729 1.779680 17 1 0 1.622989 -1.192576 2.068155 18 1 0 -0.123432 -1.457165 2.478432 19 6 0 -2.243928 1.557127 0.624711 20 6 0 -2.365538 -0.630564 1.274203 21 8 0 -2.600740 2.724328 0.680349 22 8 0 -2.735083 -1.520428 2.023172 23 8 0 -2.726014 0.702041 1.633761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099436 0.000000 3 C 1.408065 2.180089 0.000000 4 H 2.175842 2.510901 1.099458 0.000000 5 C 1.388201 2.171469 2.397193 3.391620 0.000000 6 H 2.174312 2.529293 3.406451 4.314694 1.101130 7 C 2.369274 3.368075 1.351149 2.139233 2.702393 8 H 3.368972 4.277961 2.117234 2.455317 3.795548 9 C 3.055284 3.905709 2.694396 3.366277 2.900224 10 H 3.577701 4.326089 2.861253 3.198511 3.770841 11 C 2.569778 3.200656 2.873266 3.598727 2.224160 12 H 2.467207 2.723957 2.944525 3.429629 2.532184 13 C 2.509848 3.490534 2.898980 3.996660 1.500661 14 H 3.120409 3.952254 3.647103 4.702378 2.148431 15 H 3.343548 4.288636 3.724103 4.811632 2.146918 16 C 2.837138 3.919208 2.438700 3.416976 2.517050 17 H 3.209909 4.181032 2.779552 3.614194 3.099608 18 H 3.871943 4.968656 3.380478 4.286226 3.397963 19 C 3.656551 4.278931 4.162841 5.008999 2.770410 20 C 4.138292 5.084511 3.887011 4.692920 3.535719 21 O 4.402519 4.829228 5.152473 5.981363 3.423039 22 O 5.118997 6.126765 4.670937 5.430909 4.534843 23 O 4.401896 5.234471 4.594288 5.497382 3.452525 6 7 8 9 10 6 H 0.000000 7 C 3.795749 0.000000 8 H 4.882013 1.102514 0.000000 9 C 3.664058 2.169489 2.583996 0.000000 10 H 4.595613 2.379470 2.360772 1.095262 0.000000 11 C 2.661074 2.895840 3.635783 1.396377 2.236236 12 H 2.802293 3.406865 4.137475 2.221626 2.716307 13 C 2.203026 2.503082 3.488343 3.001387 3.924136 14 H 2.531006 3.363373 4.314375 4.124761 5.028089 15 H 2.533904 3.145642 4.004697 2.938309 3.972646 16 C 3.504769 1.495027 2.223684 2.820272 3.419457 17 H 4.041352 2.104761 2.661129 3.870965 4.354622 18 H 4.293637 2.175621 2.494149 3.013266 3.564639 19 C 2.788056 3.957967 4.707446 2.331595 3.303402 20 C 4.156525 3.002615 3.312400 1.499864 2.225635 21 O 3.029803 5.091855 5.898526 3.532368 4.458392 22 O 5.206992 3.545740 3.563721 2.511518 2.910621 23 O 3.695533 3.961154 4.523859 2.378333 3.313967 11 12 13 14 15 11 C 0.000000 12 H 1.090617 0.000000 13 C 2.893499 3.610618 0.000000 14 H 3.937253 4.560469 1.124140 0.000000 15 H 2.822240 3.727308 1.124144 1.794893 0.000000 16 C 3.351529 4.090718 1.520783 2.169751 2.185729 17 H 4.340658 4.952022 2.167145 2.296621 3.022744 18 H 3.804941 4.707957 2.178144 2.762962 2.333792 19 C 1.484923 2.251241 3.093021 3.994814 2.505621 20 C 2.318910 3.366557 3.080813 4.109986 2.532623 21 O 2.499098 2.912206 3.881634 4.581922 3.233608 22 O 3.526130 4.557825 3.770073 4.671533 3.184432 23 O 2.351794 3.364522 3.132439 4.023224 2.247063 16 17 18 19 20 16 C 0.000000 17 H 1.126989 0.000000 18 H 1.120508 1.813372 0.000000 19 C 3.921377 4.959581 4.125377 0.000000 20 C 2.991041 4.105431 2.675906 2.285305 0.000000 21 O 4.952806 5.925203 5.182185 1.221790 3.415155 22 O 3.366339 4.370618 2.651789 3.415884 1.220400 23 O 3.674739 4.763622 3.485552 1.407751 1.426555 21 22 23 21 O 0.000000 22 O 4.454119 0.000000 23 O 2.239271 2.256344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.984882 -1.364242 -0.275564 2 1 0 -2.386299 -2.308633 -0.670217 3 6 0 -2.366783 -0.135916 -0.848290 4 1 0 -3.028727 -0.122971 -1.726055 5 6 0 -0.967965 -1.355159 0.669370 6 1 0 -0.509778 -2.290935 1.025565 7 6 0 -1.771031 0.991938 -0.402614 8 1 0 -1.957286 1.939551 -0.934475 9 6 0 0.217486 0.561734 -1.155877 10 1 0 -0.082670 1.071925 -2.077403 11 6 0 0.423904 -0.807640 -0.976781 12 1 0 0.063492 -1.603270 -1.629867 13 6 0 -0.779744 -0.175291 1.577372 14 1 0 -1.192955 -0.424535 2.592667 15 1 0 0.320947 -0.001846 1.726020 16 6 0 -1.453264 1.084321 1.055328 17 1 0 -2.442211 1.214930 1.579761 18 1 0 -0.825705 1.983027 1.287779 19 6 0 1.649891 -0.983608 -0.157643 20 6 0 1.217362 1.257030 -0.280432 21 8 0 2.361872 -1.934664 0.127566 22 8 0 1.448484 2.422834 -0.003198 23 8 0 2.056064 0.274800 0.325259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355991 0.8664270 0.6666912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0819505220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998768 -0.045919 -0.012883 0.013742 Ang= -5.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.415365585815E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9991 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 0.001587480 0.004302941 0.003283474 2 1 -0.001685702 0.000063509 -0.000649047 3 6 0.019361512 0.023799221 -0.033990167 4 1 -0.000216018 0.001032031 -0.002344108 5 6 0.011580357 -0.002731461 0.005943860 6 1 -0.001371813 0.000272316 -0.001948650 7 6 -0.006684337 -0.030523845 0.035855905 8 1 -0.003671362 -0.001089607 0.003379270 9 6 -0.015046009 -0.001459149 0.001967975 10 1 0.005673024 0.000306350 -0.000293797 11 6 -0.007793196 0.002570556 -0.004282133 12 1 -0.000214127 0.001480368 -0.000704626 13 6 -0.001437043 0.003203489 -0.007036692 14 1 0.000992477 0.000580523 -0.001912170 15 1 0.000835324 -0.000642492 0.001879062 16 6 -0.003127526 0.001562197 -0.000013380 17 1 -0.000975435 -0.000759722 0.001982797 18 1 -0.001156260 -0.000237263 -0.001064755 19 6 0.001027312 0.001848547 0.002856133 20 6 0.001024917 0.005900064 0.001241446 21 8 0.002565362 -0.002719585 0.001357354 22 8 0.000383006 0.005909158 -0.001991565 23 8 -0.001651945 -0.012668147 -0.003516185 ------------------------------------------------------------------- Cartesian Forces: Max 0.035855905 RMS 0.008792575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044256751 RMS 0.004158231 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 --- -0.09483 -0.00355 0.00306 0.00376 0.00702 Eigenvalues --- 0.00940 0.01034 0.01450 0.01696 0.01828 Eigenvalues --- 0.01933 0.02185 0.02482 0.02708 0.02795 Eigenvalues --- 0.02919 0.03199 0.03268 0.03490 0.03693 Eigenvalues --- 0.03842 0.03910 0.04114 0.04299 0.04399 Eigenvalues --- 0.04842 0.05933 0.06594 0.06699 0.07123 Eigenvalues --- 0.08154 0.08777 0.09492 0.09848 0.09883 Eigenvalues --- 0.11492 0.13129 0.14442 0.15802 0.19323 Eigenvalues --- 0.20148 0.22971 0.26411 0.30236 0.30466 Eigenvalues --- 0.32935 0.35046 0.36148 0.39060 0.39887 Eigenvalues --- 0.40033 0.40094 0.40176 0.40606 0.40639 Eigenvalues --- 0.42247 0.42745 0.44324 0.47883 0.50875 Eigenvalues --- 0.65064 0.93745 0.94969 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.65291 -0.56128 -0.14147 0.12971 -0.11977 R3 D7 D65 D13 D56 1 0.10595 0.10594 0.10211 -0.10147 -0.09893 RFO step: Lambda0=8.707054381D-04 Lambda=-1.68960518D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.09984506 RMS(Int)= 0.00428792 Iteration 2 RMS(Cart)= 0.00538717 RMS(Int)= 0.00134345 Iteration 3 RMS(Cart)= 0.00001614 RMS(Int)= 0.00134339 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07763 -0.00016 0.00000 0.00026 0.00026 2.07790 R2 2.66086 0.00019 0.00000 -0.03121 -0.02992 2.63094 R3 2.62332 -0.00025 0.00000 0.03612 0.03756 2.66088 R4 2.07767 0.00147 0.00000 -0.00285 -0.00285 2.07482 R5 2.55330 0.04426 0.00000 0.17387 0.17362 2.72693 R6 2.08083 0.00028 0.00000 0.00336 0.00336 2.08420 R7 4.20305 0.00809 0.00000 -0.12385 -0.12387 4.07918 R8 2.83584 -0.00263 0.00000 -0.03980 -0.04070 2.79514 R9 2.08345 0.00127 0.00000 -0.00386 -0.00386 2.07959 R10 4.09974 0.00649 0.00000 0.00100 -0.00007 4.09967 R11 2.82519 -0.00177 0.00000 -0.01542 -0.01455 2.81064 R12 2.06974 -0.00076 0.00000 -0.00004 -0.00004 2.06971 R13 2.63877 0.00502 0.00000 0.04546 0.04419 2.68296 R14 2.83433 -0.00327 0.00000 -0.02886 -0.02949 2.80484 R15 2.06097 0.00112 0.00000 0.00326 0.00326 2.06423 R16 2.80610 -0.00002 0.00000 0.00034 0.00072 2.80681 R17 2.12432 -0.00033 0.00000 0.00249 0.00249 2.12681 R18 2.12432 -0.00012 0.00000 -0.00027 -0.00027 2.12406 R19 2.87386 0.00230 0.00000 0.00285 0.00299 2.87685 R20 2.12970 -0.00022 0.00000 -0.00055 -0.00055 2.12915 R21 2.11745 0.00016 0.00000 0.00343 0.00343 2.12088 R22 2.30885 -0.00329 0.00000 -0.00499 -0.00499 2.30386 R23 2.66026 0.00010 0.00000 0.01264 0.01327 2.67353 R24 2.30622 -0.00565 0.00000 -0.00131 -0.00131 2.30491 R25 2.69580 -0.01166 0.00000 -0.05618 -0.05617 2.63963 A1 2.09936 -0.00105 0.00000 0.00967 0.00939 2.10875 A2 2.11463 -0.00132 0.00000 -0.01260 -0.01285 2.10178 A3 2.05991 0.00232 0.00000 0.00122 0.00161 2.06152 A4 2.09243 0.00148 0.00000 0.02625 0.02669 2.11912 A5 2.06511 -0.00631 0.00000 -0.01817 -0.01940 2.04571 A6 2.11645 0.00472 0.00000 -0.01000 -0.00938 2.10706 A7 2.11700 -0.00325 0.00000 -0.02295 -0.02242 2.09458 A8 1.52702 0.00272 0.00000 0.04345 0.04278 1.56980 A9 2.10469 0.00338 0.00000 0.01088 0.01043 2.11512 A10 1.76015 -0.00059 0.00000 -0.04916 -0.04742 1.71273 A11 2.00451 0.00015 0.00000 0.01165 0.01175 2.01626 A12 1.74750 -0.00300 0.00000 0.00452 0.00259 1.75009 A13 2.07584 0.00334 0.00000 0.01335 0.01365 2.08949 A14 1.69521 -0.00247 0.00000 -0.03644 -0.03824 1.65696 A15 2.05665 -0.00221 0.00000 -0.00983 -0.00959 2.04706 A16 1.72924 -0.00065 0.00000 -0.01240 -0.01029 1.71895 A17 2.04119 0.00035 0.00000 0.00956 0.00895 2.05014 A18 1.72747 0.00011 0.00000 0.02250 0.02154 1.74900 A19 1.51935 -0.00090 0.00000 0.02004 0.02383 1.54317 A20 1.86024 0.00142 0.00000 0.01297 0.00806 1.86830 A21 1.89278 -0.00141 0.00000 -0.03622 -0.03517 1.85761 A22 2.22085 0.00058 0.00000 -0.02965 -0.03057 2.19029 A23 2.04637 0.00081 0.00000 0.02610 0.02554 2.07191 A24 1.85584 -0.00083 0.00000 0.00234 0.00412 1.85996 A25 1.81711 0.00017 0.00000 0.04266 0.03803 1.85513 A26 1.62764 -0.00215 0.00000 -0.07609 -0.07544 1.55220 A27 1.65010 0.00127 0.00000 0.06461 0.06864 1.71874 A28 2.20156 0.00265 0.00000 0.01028 0.01116 2.21272 A29 1.88495 -0.00322 0.00000 -0.01687 -0.01894 1.86601 A30 2.11381 0.00099 0.00000 -0.00136 -0.00012 2.11369 A31 1.90292 -0.00335 0.00000 -0.01491 -0.01432 1.88861 A32 1.90088 -0.00030 0.00000 0.01971 0.01982 1.92071 A33 1.96921 0.00597 0.00000 0.02102 0.02012 1.98933 A34 1.84907 0.00095 0.00000 -0.00768 -0.00783 1.84124 A35 1.90804 -0.00043 0.00000 0.00082 0.00182 1.90986 A36 1.92969 -0.00319 0.00000 -0.02080 -0.02153 1.90815 A37 1.95812 -0.00172 0.00000 0.00717 0.00682 1.96494 A38 1.84881 0.00148 0.00000 0.00966 0.00931 1.85812 A39 1.95078 -0.00049 0.00000 -0.01194 -0.01146 1.93933 A40 1.90168 -0.00048 0.00000 0.00604 0.00724 1.90893 A41 1.92310 0.00177 0.00000 -0.00345 -0.00454 1.91856 A42 1.87756 -0.00056 0.00000 -0.00710 -0.00710 1.87046 A43 2.34919 0.00052 0.00000 0.01390 0.01406 2.36325 A44 1.89812 -0.00015 0.00000 -0.00375 -0.00425 1.89387 A45 2.03490 -0.00039 0.00000 -0.00951 -0.00926 2.02565 A46 2.34855 0.00158 0.00000 0.01444 0.01531 2.36385 A47 1.89713 0.00298 0.00000 0.01216 0.01037 1.90750 A48 2.03749 -0.00456 0.00000 -0.02665 -0.02575 2.01174 A49 1.87571 0.00147 0.00000 0.01673 0.01563 1.89134 D1 -0.05452 0.00031 0.00000 0.02123 0.02102 -0.03349 D2 -3.05265 0.00076 0.00000 0.03704 0.03742 -3.01524 D3 2.94279 -0.00021 0.00000 0.00693 0.00620 2.94898 D4 -0.05535 0.00024 0.00000 0.02275 0.02259 -0.03276 D5 0.03732 -0.00059 0.00000 0.00113 0.00096 0.03828 D6 1.80321 0.00013 0.00000 -0.03171 -0.03062 1.77258 D7 -2.72971 -0.00154 0.00000 -0.00001 -0.00071 -2.73042 D8 -2.95866 -0.00010 0.00000 0.01361 0.01380 -2.94486 D9 -1.19277 0.00063 0.00000 -0.01923 -0.01778 -1.21056 D10 0.55749 -0.00104 0.00000 0.01248 0.01213 0.56962 D11 2.99629 -0.00135 0.00000 -0.02975 -0.03006 2.96622 D12 1.17194 -0.00001 0.00000 0.00317 0.00176 1.17370 D13 -0.64520 0.00186 0.00000 0.00062 0.00082 -0.64438 D14 0.00022 -0.00059 0.00000 -0.01680 -0.01690 -0.01669 D15 -1.82413 0.00075 0.00000 0.01612 0.01492 -1.80921 D16 2.64192 0.00262 0.00000 0.01356 0.01398 2.65590 D17 1.38550 0.00430 0.00000 -0.10434 -0.10520 1.28030 D18 -0.85838 0.00221 0.00000 -0.09905 -0.09889 -0.95727 D19 -2.98038 0.00134 0.00000 -0.09538 -0.09411 -3.07449 D20 -2.77885 0.00148 0.00000 -0.12239 -0.12374 -2.90259 D21 1.26045 -0.00060 0.00000 -0.11710 -0.11742 1.14302 D22 -0.86155 -0.00147 0.00000 -0.11343 -0.11265 -0.97420 D23 -0.72003 0.00053 0.00000 -0.12355 -0.12447 -0.84450 D24 -2.96391 -0.00155 0.00000 -0.11825 -0.11815 -3.08207 D25 1.19727 -0.00242 0.00000 -0.11459 -0.11338 1.08389 D26 1.79148 -0.00070 0.00000 -0.06165 -0.06120 1.73028 D27 -2.48159 -0.00154 0.00000 -0.06815 -0.06771 -2.54929 D28 -0.33195 -0.00176 0.00000 -0.06613 -0.06662 -0.39857 D29 -0.99837 -0.00083 0.00000 -0.05561 -0.05581 -1.05419 D30 1.01175 -0.00167 0.00000 -0.06211 -0.06232 0.94943 D31 -3.12181 -0.00189 0.00000 -0.06009 -0.06123 3.10015 D32 -2.86696 0.00142 0.00000 -0.00534 -0.00641 -2.87337 D33 -0.85684 0.00058 0.00000 -0.01184 -0.01292 -0.86976 D34 1.29279 0.00036 0.00000 -0.00981 -0.01183 1.28096 D35 1.56762 0.00080 0.00000 -0.16221 -0.16070 1.40693 D36 -0.66810 0.00025 0.00000 -0.13983 -0.13809 -0.80620 D37 -2.65987 0.00118 0.00000 -0.13178 -0.13016 -2.79003 D38 -0.54277 -0.00188 0.00000 -0.16360 -0.16328 -0.70604 D39 -2.77849 -0.00243 0.00000 -0.14122 -0.14067 -2.91916 D40 1.51292 -0.00150 0.00000 -0.13317 -0.13274 1.38019 D41 -2.62556 -0.00210 0.00000 -0.17639 -0.17568 -2.80123 D42 1.42190 -0.00265 0.00000 -0.15401 -0.15307 1.26883 D43 -0.56987 -0.00172 0.00000 -0.14595 -0.14514 -0.71501 D44 0.81887 -0.00391 0.00000 -0.05062 -0.04989 0.76898 D45 -1.25407 -0.00330 0.00000 -0.06789 -0.06849 -1.32256 D46 2.98915 -0.00325 0.00000 -0.05887 -0.05947 2.92968 D47 -2.81269 0.00012 0.00000 -0.01963 -0.01820 -2.83089 D48 1.39755 0.00073 0.00000 -0.03689 -0.03680 1.36076 D49 -0.64242 0.00078 0.00000 -0.02787 -0.02778 -0.67020 D50 -0.97937 -0.00046 0.00000 -0.01835 -0.01494 -0.99431 D51 -3.05231 0.00015 0.00000 -0.03562 -0.03354 -3.08585 D52 1.19091 0.00019 0.00000 -0.02660 -0.02453 1.16638 D53 -0.41294 0.00286 0.00000 0.14663 0.14976 -0.26317 D54 1.41689 0.00137 0.00000 0.08603 0.08626 1.50314 D55 -2.15211 0.00239 0.00000 0.06515 0.06609 -2.08602 D56 -2.14343 0.00265 0.00000 0.12203 0.12525 -2.01818 D57 -0.31360 0.00116 0.00000 0.06143 0.06174 -0.25187 D58 2.40059 0.00218 0.00000 0.04055 0.04157 2.44216 D59 1.60383 0.00152 0.00000 0.11238 0.11524 1.71907 D60 -2.84953 0.00003 0.00000 0.05178 0.05173 -2.79780 D61 -0.13534 0.00106 0.00000 0.03090 0.03156 -0.10377 D62 -1.08301 0.00035 0.00000 0.00930 0.00606 -1.07695 D63 2.06543 0.00082 0.00000 0.01936 0.01544 2.08087 D64 0.59883 -0.00119 0.00000 0.02332 0.02410 0.62293 D65 -2.53591 -0.00072 0.00000 0.03337 0.03348 -2.50243 D66 -3.07768 -0.00021 0.00000 0.01025 0.01118 -3.06649 D67 0.07077 0.00026 0.00000 0.02031 0.02057 0.09133 D68 1.49275 -0.00146 0.00000 -0.15638 -0.15339 1.33936 D69 -1.69961 -0.00201 0.00000 -0.14013 -0.13612 -1.83574 D70 -2.93272 -0.00138 0.00000 -0.09049 -0.09152 -3.02424 D71 0.15811 -0.00194 0.00000 -0.07425 -0.07425 0.08386 D72 -0.19283 0.00014 0.00000 -0.10642 -0.10662 -0.29945 D73 2.89799 -0.00041 0.00000 -0.09018 -0.08935 2.80865 D74 -0.31339 -0.00063 0.00000 0.06158 0.06225 -0.25114 D75 1.72813 -0.00013 0.00000 0.08155 0.08262 1.81075 D76 -2.49895 -0.00007 0.00000 0.07452 0.07565 -2.42330 D77 -2.43393 -0.00006 0.00000 0.06594 0.06570 -2.36824 D78 -0.39241 0.00044 0.00000 0.08591 0.08606 -0.30635 D79 1.66369 0.00050 0.00000 0.07889 0.07910 1.74279 D80 1.82015 0.00087 0.00000 0.08676 0.08624 1.90639 D81 -2.42152 0.00137 0.00000 0.10673 0.10661 -2.31491 D82 -0.36541 0.00144 0.00000 0.09970 0.09964 -0.26577 D83 -0.11036 0.00158 0.00000 0.08204 0.08371 -0.02664 D84 2.99081 0.00117 0.00000 0.09571 0.09795 3.08877 D85 0.02708 -0.00125 0.00000 -0.06466 -0.06587 -0.03879 D86 -3.10904 -0.00090 0.00000 -0.05679 -0.05874 3.11540 Item Value Threshold Converged? Maximum Force 0.044257 0.000450 NO RMS Force 0.004158 0.000300 NO Maximum Displacement 0.512145 0.001800 NO RMS Displacement 0.099584 0.001200 NO Predicted change in Energy=-1.359227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154900 0.668520 -0.535224 2 1 0 1.564387 1.258369 -1.367970 3 6 0 1.065185 -0.718250 -0.619682 4 1 0 1.369649 -1.257289 -1.526452 5 6 0 0.532740 1.308641 0.553741 6 1 0 0.421352 2.405902 0.558389 7 6 0 0.371333 -1.400691 0.445762 8 1 0 0.130207 -2.469496 0.343036 9 6 0 -1.577140 -0.583997 -0.047166 10 1 0 -1.662478 -1.342199 -0.832917 11 6 0 -1.402706 0.808696 -0.260941 12 1 0 -1.112822 1.295795 -1.194704 13 6 0 0.439581 0.652982 1.876330 14 1 0 1.260747 1.060246 2.529382 15 1 0 -0.520072 0.944086 2.383977 16 6 0 0.541009 -0.865059 1.822879 17 1 0 1.566125 -1.183438 2.165246 18 1 0 -0.201273 -1.323096 2.529158 19 6 0 -2.248712 1.508725 0.739235 20 6 0 -2.411727 -0.723759 1.172240 21 8 0 -2.563408 2.667298 0.951365 22 8 0 -2.813973 -1.656185 1.847861 23 8 0 -2.821875 0.541709 1.598274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099576 0.000000 3 C 1.392233 2.171673 0.000000 4 H 2.176555 2.528157 1.097950 0.000000 5 C 1.408078 2.181696 2.401813 3.407582 0.000000 6 H 2.180041 2.516788 3.400397 4.320278 1.102910 7 C 2.420319 3.432725 1.443027 2.215136 2.716282 8 H 3.415915 4.345272 2.206325 2.549636 3.805357 9 C 3.044839 3.874020 2.706969 3.365290 2.897372 10 H 3.474080 4.178744 2.806230 3.111591 3.710627 11 C 2.576088 3.198650 2.924165 3.681816 2.158612 12 H 2.443553 2.683071 3.021711 3.576445 2.401062 13 C 2.515456 3.486713 2.915773 4.011619 1.479124 14 H 3.091353 3.914180 3.621864 4.672539 2.120106 15 H 3.376863 4.303586 3.781319 4.869143 2.142680 16 C 2.879127 3.967085 2.502482 3.472536 2.517091 17 H 3.300211 4.294886 2.867607 3.697661 3.142497 18 H 3.898227 4.996911 3.447455 4.349724 3.371511 19 C 3.730251 4.363797 4.217581 5.086916 2.794802 20 C 4.192219 5.117713 3.911512 4.676152 3.630851 21 O 4.475587 4.939948 5.205459 6.083659 3.404436 22 O 5.180281 6.164920 4.692159 5.389602 4.654614 23 O 4.514713 5.343361 4.649307 5.528940 3.596203 6 7 8 9 10 6 H 0.000000 7 C 3.808587 0.000000 8 H 4.888828 1.100472 0.000000 9 C 3.646939 2.169451 2.573402 0.000000 10 H 4.508474 2.403087 2.422268 1.095243 0.000000 11 C 2.559210 2.920280 3.668944 1.419761 2.240756 12 H 2.580573 3.487819 4.252902 2.250789 2.718828 13 C 2.193178 2.503748 3.492359 3.049118 3.967294 14 H 2.529859 3.344957 4.303174 4.170820 5.061822 15 H 2.521102 3.170057 4.029993 3.059883 4.108600 16 C 3.508908 1.487327 2.221015 2.839475 3.483714 17 H 4.095834 2.105078 2.652594 3.890272 4.408862 18 H 4.263451 2.162045 2.490630 3.012760 3.665928 19 C 2.822565 3.926254 4.652147 2.334293 3.308036 20 C 4.265903 2.954900 3.193213 1.484257 2.228115 21 O 3.021845 5.041515 5.832004 3.541286 4.480112 22 O 5.350759 3.489604 3.405022 2.504091 2.934467 23 O 3.882666 3.911238 4.399746 2.350330 3.286943 11 12 13 14 15 11 C 0.000000 12 H 1.092342 0.000000 13 C 2.825986 3.500630 0.000000 14 H 3.865639 4.422457 1.125457 0.000000 15 H 2.791588 3.644449 1.124003 1.790517 0.000000 16 C 3.304812 4.063280 1.522364 2.173469 2.171113 17 H 4.320757 4.961110 2.173709 2.293462 2.987712 18 H 3.711149 4.642915 2.177559 2.796037 2.294086 19 C 1.485302 2.252933 3.041743 3.965105 2.451976 20 C 2.328207 3.371672 3.243627 4.302508 2.797923 21 O 2.504260 2.931012 3.732422 4.438121 3.032665 22 O 3.537564 4.567856 3.989822 4.944372 3.508677 23 O 2.354146 3.360094 3.275179 4.219437 2.465266 16 17 18 19 20 16 C 0.000000 17 H 1.126696 0.000000 18 H 1.122324 1.809871 0.000000 19 C 3.819905 4.882032 3.926200 0.000000 20 C 3.026870 4.125612 2.662055 2.279924 0.000000 21 O 4.782728 5.775354 4.898200 1.219149 3.401626 22 O 3.447087 4.416954 2.720536 3.400769 1.219707 23 O 3.652182 4.748909 3.348373 1.414773 1.396830 21 22 23 21 O 0.000000 22 O 4.422555 0.000000 23 O 2.236834 2.212034 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.140206 -1.157657 -0.458051 2 1 0 -2.604252 -2.005392 -0.982526 3 6 0 -2.407051 0.152914 -0.844718 4 1 0 -3.059819 0.375960 -1.698906 5 6 0 -1.118234 -1.376076 0.485639 6 1 0 -0.753140 -2.399143 0.676559 7 6 0 -1.637402 1.197095 -0.212537 8 1 0 -1.692308 2.225809 -0.599537 9 6 0 0.246270 0.614596 -1.117520 10 1 0 -0.061944 1.142477 -2.026312 11 6 0 0.356203 -0.794170 -0.979634 12 1 0 -0.047184 -1.550997 -1.656172 13 6 0 -0.835448 -0.389358 1.550641 14 1 0 -1.333257 -0.740787 2.496864 15 1 0 0.265094 -0.373098 1.778511 16 6 0 -1.303792 1.022403 1.226327 17 1 0 -2.246438 1.244952 1.801945 18 1 0 -0.531055 1.766816 1.555470 19 6 0 1.578015 -1.055742 -0.176591 20 6 0 1.316775 1.206931 -0.277177 21 8 0 2.202695 -2.048716 0.155224 22 8 0 1.651265 2.337670 0.034641 23 8 0 2.112730 0.184520 0.244614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323108 0.8573698 0.6606346 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1525281727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998564 -0.038467 -0.001939 0.037238 Ang= -6.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.448427907083E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9990 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 0.000282891 -0.007525581 0.006452577 2 1 -0.000069657 -0.000054488 0.000416554 3 6 -0.018924608 -0.010310096 0.027656758 4 1 -0.000333033 -0.000198141 0.001661489 5 6 -0.005112175 -0.000942556 -0.013622196 6 1 0.000717813 0.000265945 -0.000694829 7 6 0.008574199 0.022598052 -0.030161387 8 1 0.000022784 0.001282042 0.000034674 9 6 0.014145788 -0.005034142 -0.004793249 10 1 0.001843659 0.000990143 -0.000045560 11 6 0.006417046 0.002653007 0.004671642 12 1 -0.006082104 -0.000980269 -0.002179887 13 6 0.001545319 -0.003124631 0.007608064 14 1 0.001347993 -0.000736487 -0.000216311 15 1 -0.001244959 0.000774346 0.000311060 16 6 0.000727742 0.000543405 -0.002670767 17 1 -0.000432959 0.000182839 0.001724587 18 1 -0.000837461 -0.000223947 -0.000972084 19 6 -0.001482330 -0.004476182 -0.000108035 20 6 -0.000087196 -0.005131636 -0.001398774 21 8 0.001084883 0.001490689 0.001049471 22 8 -0.000158072 -0.006112269 0.001548461 23 8 -0.001945562 0.014069954 0.003727743 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161387 RMS 0.007424531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035040851 RMS 0.003573104 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 --- -0.09706 -0.00814 0.00304 0.00509 0.00801 Eigenvalues --- 0.00959 0.01047 0.01452 0.01701 0.01925 Eigenvalues --- 0.02068 0.02221 0.02535 0.02784 0.02869 Eigenvalues --- 0.02953 0.03203 0.03257 0.03537 0.03708 Eigenvalues --- 0.03835 0.03909 0.04078 0.04287 0.04412 Eigenvalues --- 0.04827 0.05937 0.06617 0.06705 0.07119 Eigenvalues --- 0.08148 0.08803 0.09485 0.09830 0.09882 Eigenvalues --- 0.11461 0.13238 0.14452 0.15725 0.19172 Eigenvalues --- 0.20221 0.23466 0.26311 0.30199 0.30476 Eigenvalues --- 0.33902 0.34863 0.37394 0.39030 0.39887 Eigenvalues --- 0.40039 0.40094 0.40188 0.40608 0.40644 Eigenvalues --- 0.42270 0.43209 0.44420 0.47825 0.50833 Eigenvalues --- 0.65329 0.93753 0.95044 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 D16 1 -0.64971 -0.56825 0.13190 -0.12875 -0.11517 R3 D65 D7 D13 D28 1 0.11005 0.10578 0.10269 -0.09878 -0.08951 RFO step: Lambda0=6.393746188D-04 Lambda=-1.60241368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.09400255 RMS(Int)= 0.00349786 Iteration 2 RMS(Cart)= 0.00444696 RMS(Int)= 0.00115119 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00115117 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07790 -0.00037 0.00000 0.00042 0.00042 2.07832 R2 2.63094 -0.00465 0.00000 0.00994 0.00755 2.63849 R3 2.66088 -0.00695 0.00000 -0.04136 -0.04254 2.61835 R4 2.07482 -0.00137 0.00000 0.00188 0.00188 2.07671 R5 2.72693 -0.03504 0.00000 -0.09887 -0.09996 2.62696 R6 2.08420 0.00019 0.00000 0.00067 0.00067 2.08487 R7 4.07918 -0.00466 0.00000 0.16366 0.16307 4.24226 R8 2.79514 0.00404 0.00000 0.03525 0.03590 2.83104 R9 2.07959 -0.00125 0.00000 0.00250 0.00250 2.08209 R10 4.09967 -0.01087 0.00000 -0.06981 -0.06885 4.03082 R11 2.81064 -0.00074 0.00000 0.00490 0.00573 2.81637 R12 2.06971 -0.00080 0.00000 -0.00122 -0.00122 2.06849 R13 2.68296 -0.00334 0.00000 -0.02393 -0.02326 2.65970 R14 2.80484 0.00407 0.00000 0.01273 0.01242 2.81726 R15 2.06423 -0.00019 0.00000 0.00215 0.00215 2.06638 R16 2.80681 0.00047 0.00000 -0.00272 -0.00241 2.80440 R17 2.12681 0.00059 0.00000 0.00024 0.00024 2.12704 R18 2.12406 0.00140 0.00000 0.00127 0.00127 2.12533 R19 2.87685 -0.00371 0.00000 -0.00116 0.00055 2.87740 R20 2.12915 0.00008 0.00000 -0.00116 -0.00116 2.12798 R21 2.12088 0.00003 0.00000 0.00204 0.00204 2.12293 R22 2.30386 0.00132 0.00000 0.00345 0.00345 2.30731 R23 2.67353 -0.00103 0.00000 -0.01235 -0.01216 2.66138 R24 2.30491 0.00558 0.00000 0.00204 0.00204 2.30695 R25 2.63963 0.01276 0.00000 0.04358 0.04340 2.68302 A1 2.10875 0.00049 0.00000 -0.00754 -0.00774 2.10102 A2 2.10178 0.00015 0.00000 0.00275 0.00286 2.10464 A3 2.06152 -0.00075 0.00000 0.00245 0.00225 2.06377 A4 2.11912 -0.00193 0.00000 -0.01675 -0.01693 2.10219 A5 2.04571 0.00577 0.00000 0.01317 0.01319 2.05890 A6 2.10706 -0.00373 0.00000 0.00279 0.00277 2.10983 A7 2.09458 0.00287 0.00000 0.01789 0.01672 2.11130 A8 1.56980 -0.00048 0.00000 0.05189 0.05210 1.62190 A9 2.11512 -0.00312 0.00000 -0.00182 -0.00070 2.11442 A10 1.71273 0.00007 0.00000 -0.01405 -0.01322 1.69951 A11 2.01626 0.00008 0.00000 -0.00890 -0.00894 2.00732 A12 1.75009 0.00097 0.00000 -0.05809 -0.06085 1.68924 A13 2.08949 -0.00055 0.00000 0.01708 0.01595 2.10544 A14 1.65696 0.00159 0.00000 0.01645 0.01768 1.67464 A15 2.04706 0.00152 0.00000 0.02685 0.02732 2.07438 A16 1.71895 -0.00078 0.00000 -0.01675 -0.01658 1.70238 A17 2.05014 -0.00127 0.00000 -0.02977 -0.02952 2.02062 A18 1.74900 -0.00009 0.00000 -0.02905 -0.03174 1.71726 A19 1.54317 -0.00021 0.00000 -0.00301 -0.00223 1.54095 A20 1.86830 0.00130 0.00000 0.07930 0.07822 1.94653 A21 1.85761 -0.00098 0.00000 -0.10138 -0.10000 1.75762 A22 2.19029 -0.00116 0.00000 -0.01716 -0.01621 2.17408 A23 2.07191 0.00124 0.00000 0.02282 0.02139 2.09330 A24 1.85996 -0.00016 0.00000 0.00477 0.00526 1.86523 A25 1.85513 -0.00242 0.00000 -0.06302 -0.06593 1.78920 A26 1.55220 0.00384 0.00000 0.06776 0.06869 1.62088 A27 1.71874 -0.00161 0.00000 -0.01213 -0.01106 1.70768 A28 2.21272 -0.00330 0.00000 -0.01608 -0.01302 2.19970 A29 1.86601 0.00322 0.00000 0.01148 0.00923 1.87524 A30 2.11369 -0.00009 0.00000 0.00461 0.00405 2.11774 A31 1.88861 0.00260 0.00000 -0.00385 -0.00370 1.88490 A32 1.92071 0.00001 0.00000 -0.00167 -0.00082 1.91989 A33 1.98933 -0.00457 0.00000 -0.01142 -0.01312 1.97622 A34 1.84124 -0.00031 0.00000 0.00863 0.00837 1.84961 A35 1.90986 0.00000 0.00000 -0.00309 -0.00228 1.90758 A36 1.90815 0.00257 0.00000 0.01271 0.01279 1.92095 A37 1.96494 0.00081 0.00000 0.00506 0.00343 1.96837 A38 1.85812 0.00019 0.00000 0.01424 0.01498 1.87310 A39 1.93933 -0.00044 0.00000 -0.01628 -0.01600 1.92332 A40 1.90893 -0.00056 0.00000 -0.00512 -0.00488 1.90405 A41 1.91856 -0.00006 0.00000 0.00646 0.00710 1.92566 A42 1.87046 0.00002 0.00000 -0.00463 -0.00482 1.86565 A43 2.36325 -0.00086 0.00000 -0.01021 -0.01047 2.35279 A44 1.89387 0.00125 0.00000 0.00936 0.00948 1.90335 A45 2.02565 -0.00036 0.00000 0.00166 0.00140 2.02705 A46 2.36385 -0.00235 0.00000 -0.00975 -0.00950 2.35435 A47 1.90750 -0.00198 0.00000 -0.00925 -0.00998 1.89751 A48 2.01174 0.00435 0.00000 0.01931 0.01955 2.03129 A49 1.89134 -0.00222 0.00000 -0.00891 -0.00925 1.88209 D1 -0.03349 0.00025 0.00000 0.01748 0.01763 -0.01587 D2 -3.01524 -0.00020 0.00000 0.02266 0.02395 -2.99129 D3 2.94898 -0.00057 0.00000 0.00121 0.00030 2.94928 D4 -0.03276 -0.00102 0.00000 0.00638 0.00662 -0.02614 D5 0.03828 -0.00012 0.00000 -0.00896 -0.00904 0.02924 D6 1.77258 -0.00005 0.00000 0.00681 0.00905 1.78163 D7 -2.73042 0.00039 0.00000 -0.02963 -0.03035 -2.76078 D8 -2.94486 0.00067 0.00000 0.00822 0.00934 -2.93552 D9 -1.21056 0.00073 0.00000 0.02399 0.02742 -1.18314 D10 0.56962 0.00117 0.00000 -0.01245 -0.01198 0.55764 D11 2.96622 0.00046 0.00000 -0.00325 -0.00478 2.96145 D12 1.17370 0.00054 0.00000 0.00272 0.00024 1.17394 D13 -0.64438 -0.00057 0.00000 0.02103 0.02062 -0.62375 D14 -0.01669 -0.00015 0.00000 0.00379 0.00348 -0.01321 D15 -1.80921 -0.00008 0.00000 0.00976 0.00849 -1.80072 D16 2.65590 -0.00119 0.00000 0.02806 0.02887 2.68477 D17 1.28030 -0.00583 0.00000 -0.12752 -0.12550 1.15480 D18 -0.95727 -0.00319 0.00000 -0.12164 -0.12042 -1.07769 D19 -3.07449 -0.00361 0.00000 -0.13653 -0.13561 3.07308 D20 -2.90259 -0.00300 0.00000 -0.10198 -0.10091 -3.00350 D21 1.14302 -0.00036 0.00000 -0.09611 -0.09584 1.04718 D22 -0.97420 -0.00078 0.00000 -0.11100 -0.11102 -1.08523 D23 -0.84450 -0.00265 0.00000 -0.13024 -0.12734 -0.97184 D24 -3.08207 -0.00001 0.00000 -0.12436 -0.12227 3.07885 D25 1.08389 -0.00043 0.00000 -0.13925 -0.13745 0.94644 D26 1.73028 -0.00009 0.00000 -0.02940 -0.02925 1.70103 D27 -2.54929 0.00099 0.00000 -0.02215 -0.02179 -2.57108 D28 -0.39857 0.00106 0.00000 -0.01504 -0.01516 -0.41373 D29 -1.05419 -0.00021 0.00000 -0.05456 -0.05448 -1.10866 D30 0.94943 0.00087 0.00000 -0.04731 -0.04701 0.90242 D31 3.10015 0.00093 0.00000 -0.04019 -0.04038 3.05976 D32 -2.87337 -0.00083 0.00000 -0.00437 -0.00557 -2.87894 D33 -0.86976 0.00024 0.00000 0.00288 0.00190 -0.86786 D34 1.28096 0.00031 0.00000 0.00999 0.00852 1.28948 D35 1.40693 -0.00076 0.00000 -0.07379 -0.07508 1.33185 D36 -0.80620 0.00030 0.00000 -0.06989 -0.07424 -0.88044 D37 -2.79003 0.00035 0.00000 -0.06449 -0.06405 -2.85409 D38 -0.70604 -0.00041 0.00000 -0.09188 -0.09216 -0.79820 D39 -2.91916 0.00065 0.00000 -0.08799 -0.09132 -3.01049 D40 1.38019 0.00070 0.00000 -0.08258 -0.08114 1.29905 D41 -2.80123 0.00119 0.00000 -0.04757 -0.04899 -2.85023 D42 1.26883 0.00225 0.00000 -0.04368 -0.04815 1.22068 D43 -0.71501 0.00230 0.00000 -0.03827 -0.03797 -0.75297 D44 0.76898 0.00092 0.00000 -0.05326 -0.05340 0.71559 D45 -1.32256 0.00102 0.00000 -0.05914 -0.05926 -1.38181 D46 2.92968 0.00111 0.00000 -0.05336 -0.05367 2.87600 D47 -2.83089 0.00008 0.00000 -0.01719 -0.01768 -2.84857 D48 1.36076 0.00019 0.00000 -0.02307 -0.02354 1.33721 D49 -0.67020 0.00028 0.00000 -0.01729 -0.01796 -0.68815 D50 -0.99431 -0.00131 0.00000 -0.06368 -0.06318 -1.05750 D51 -3.08585 -0.00121 0.00000 -0.06957 -0.06905 3.12829 D52 1.16638 -0.00111 0.00000 -0.06379 -0.06346 1.10292 D53 -0.26317 -0.00018 0.00000 0.10806 0.10783 -0.15535 D54 1.50314 0.00145 0.00000 0.13905 0.13912 1.64226 D55 -2.08602 0.00133 0.00000 0.14172 0.14190 -1.94412 D56 -2.01818 -0.00041 0.00000 0.05757 0.05707 -1.96112 D57 -0.25187 0.00122 0.00000 0.08856 0.08836 -0.16351 D58 2.44216 0.00111 0.00000 0.09123 0.09114 2.53329 D59 1.71907 -0.00078 0.00000 0.03085 0.03084 1.74991 D60 -2.79780 0.00085 0.00000 0.06184 0.06213 -2.73566 D61 -0.10377 0.00073 0.00000 0.06451 0.06491 -0.03886 D62 -1.07695 0.00070 0.00000 0.03117 0.03069 -1.04626 D63 2.08087 -0.00020 0.00000 0.00538 0.00474 2.08562 D64 0.62293 0.00033 0.00000 -0.02391 -0.02452 0.59841 D65 -2.50243 -0.00057 0.00000 -0.04971 -0.05047 -2.55290 D66 -3.06649 -0.00025 0.00000 -0.01495 -0.01460 -3.08109 D67 0.09133 -0.00116 0.00000 -0.04075 -0.04055 0.05078 D68 1.33936 0.00120 0.00000 -0.03107 -0.02914 1.31022 D69 -1.83574 0.00212 0.00000 0.00122 0.00341 -1.83233 D70 -3.02424 -0.00115 0.00000 -0.10058 -0.10190 -3.12613 D71 0.08386 -0.00023 0.00000 -0.06829 -0.06935 0.01451 D72 -0.29945 -0.00233 0.00000 -0.10467 -0.10467 -0.40412 D73 2.80865 -0.00141 0.00000 -0.07238 -0.07212 2.73652 D74 -0.25114 0.00127 0.00000 0.05508 0.05472 -0.19641 D75 1.81075 0.00164 0.00000 0.07262 0.07236 1.88311 D76 -2.42330 0.00130 0.00000 0.06776 0.06776 -2.35554 D77 -2.36824 0.00104 0.00000 0.07012 0.06990 -2.29834 D78 -0.30635 0.00140 0.00000 0.08766 0.08754 -0.21882 D79 1.74279 0.00106 0.00000 0.08279 0.08293 1.82572 D80 1.90639 -0.00001 0.00000 0.05447 0.05396 1.96035 D81 -2.31491 0.00035 0.00000 0.07201 0.07160 -2.24331 D82 -0.26577 0.00001 0.00000 0.06714 0.06700 -0.19877 D83 -0.02664 -0.00020 0.00000 0.04394 0.04423 0.01758 D84 3.08877 0.00050 0.00000 0.06888 0.06965 -3.12477 D85 -0.03879 0.00088 0.00000 -0.00249 -0.00291 -0.04169 D86 3.11540 0.00024 0.00000 -0.02226 -0.02319 3.09222 Item Value Threshold Converged? Maximum Force 0.035041 0.000450 NO RMS Force 0.003573 0.000300 NO Maximum Displacement 0.398028 0.001800 NO RMS Displacement 0.094244 0.001200 NO Predicted change in Energy=-1.030473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204651 0.629407 -0.539521 2 1 0 1.640839 1.169404 -1.392576 3 6 0 1.069808 -0.759775 -0.577497 4 1 0 1.384214 -1.325713 -1.465498 5 6 0 0.588601 1.320056 0.491637 6 1 0 0.499160 2.419361 0.464738 7 6 0 0.350175 -1.372991 0.441597 8 1 0 0.071342 -2.436547 0.370529 9 6 0 -1.542448 -0.550794 -0.098533 10 1 0 -1.585259 -1.273447 -0.919558 11 6 0 -1.470427 0.844795 -0.266078 12 1 0 -1.304448 1.371656 -1.209776 13 6 0 0.424811 0.704229 1.847475 14 1 0 1.262661 1.074929 2.501329 15 1 0 -0.525434 1.071017 2.324337 16 6 0 0.442493 -0.818104 1.821726 17 1 0 1.411011 -1.182803 2.265599 18 1 0 -0.384810 -1.228954 2.461109 19 6 0 -2.241399 1.465940 0.839412 20 6 0 -2.318017 -0.797112 1.150624 21 8 0 -2.511607 2.612111 1.161992 22 8 0 -2.631918 -1.789629 1.788349 23 8 0 -2.752968 0.450472 1.670402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099800 0.000000 3 C 1.396227 2.170751 0.000000 4 H 2.170753 2.509339 1.098946 0.000000 5 C 1.385569 2.163367 2.387531 3.385775 0.000000 6 H 2.170297 2.513053 3.393935 4.305195 1.103265 7 C 2.387953 3.390247 1.390129 2.169904 2.704044 8 H 3.393030 4.309842 2.169621 2.515667 3.793981 9 C 3.022234 3.842778 2.664012 3.321813 2.896507 10 H 3.398364 4.074184 2.725848 3.019694 3.666524 11 C 2.697630 3.324808 3.020666 3.781361 2.244906 12 H 2.701065 2.957877 3.252671 3.817080 2.545801 13 C 2.512270 3.491854 2.905136 4.002113 1.498122 14 H 3.073862 3.913367 3.589220 4.638273 2.133848 15 H 3.374892 4.303239 3.783812 4.873799 2.159140 16 C 2.872570 3.964588 2.480564 3.456927 2.522343 17 H 3.345951 4.355220 2.894575 3.733929 3.176099 18 H 3.870875 4.970540 3.401349 4.307790 3.365086 19 C 3.804801 4.487926 4.233855 5.123573 2.855019 20 C 4.159416 5.099764 3.803308 4.563992 3.655831 21 O 4.542778 5.084292 5.217467 6.130871 3.424919 22 O 5.098037 6.093489 4.512273 5.189610 4.660832 23 O 4.536356 5.404095 4.596886 5.486800 3.648527 6 7 8 9 10 6 H 0.000000 7 C 3.795347 0.000000 8 H 4.875627 1.101794 0.000000 9 C 3.647911 2.133018 2.525945 0.000000 10 H 4.460707 2.368239 2.400303 1.094597 0.000000 11 C 2.625380 2.955329 3.680968 1.407454 2.219723 12 H 2.674823 3.605259 4.346559 2.233231 2.675753 13 C 2.204352 2.509363 3.488665 3.038443 3.950703 14 H 2.556978 3.326776 4.276683 4.155827 5.032692 15 H 2.515141 3.206957 4.059127 3.087861 4.140362 16 C 3.510813 1.490361 2.205240 2.774678 3.440022 17 H 4.129184 2.118615 2.637779 3.835554 4.373909 18 H 4.251717 2.153922 2.457007 2.889947 3.587753 19 C 2.925757 3.864458 4.560485 2.331413 3.320954 20 C 4.330430 2.820213 3.000888 1.490830 2.247105 21 O 3.096454 4.958810 5.725992 3.540079 4.504279 22 O 5.410286 3.298516 3.120309 2.506388 2.948678 23 O 3.988294 3.803218 4.242791 2.365803 3.323151 11 12 13 14 15 11 C 0.000000 12 H 1.093480 0.000000 13 C 2.842322 3.575274 0.000000 14 H 3.896316 4.522212 1.125583 0.000000 15 H 2.766665 3.631419 1.124677 1.796838 0.000000 16 C 3.283811 4.127572 1.522653 2.172122 2.181348 17 H 4.338574 5.096784 2.169863 2.274847 2.972032 18 H 3.593960 4.591765 2.183856 2.832606 2.308321 19 C 1.484024 2.255202 2.950437 3.897858 2.303368 20 C 2.328371 3.361899 3.203550 4.260305 2.842685 21 O 2.499368 2.936195 3.568256 4.289738 2.769638 22 O 3.536937 4.554630 3.945430 4.886899 3.592750 23 O 2.355919 3.352942 3.192809 4.147971 2.403042 16 17 18 19 20 16 C 0.000000 17 H 1.126081 0.000000 18 H 1.123405 1.807022 0.000000 19 C 3.658562 4.731802 3.652298 0.000000 20 C 2.840991 3.911212 2.375110 2.285635 0.000000 21 O 4.574749 5.568326 4.578727 1.220974 3.414734 22 O 3.224434 4.115979 2.411733 3.413461 1.220785 23 O 3.441388 4.512269 3.008963 1.408341 1.419795 21 22 23 21 O 0.000000 22 O 4.447708 0.000000 23 O 2.233701 2.246467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.207712 -1.090594 -0.448063 2 1 0 -2.746986 -1.864032 -1.014222 3 6 0 -2.411072 0.261658 -0.730035 4 1 0 -3.100320 0.566184 -1.529963 5 6 0 -1.167527 -1.434307 0.400276 6 1 0 -0.842397 -2.483485 0.503755 7 6 0 -1.575866 1.188274 -0.116623 8 1 0 -1.581831 2.244169 -0.431266 9 6 0 0.198771 0.600257 -1.143593 10 1 0 -0.175370 1.129814 -2.025484 11 6 0 0.399373 -0.791040 -1.073032 12 1 0 0.079612 -1.525610 -1.817248 13 6 0 -0.745047 -0.527360 1.515321 14 1 0 -1.237417 -0.886840 2.461514 15 1 0 0.362391 -0.620227 1.688108 16 6 0 -1.116163 0.930076 1.277358 17 1 0 -1.960730 1.212400 1.966601 18 1 0 -0.250402 1.599686 1.530576 19 6 0 1.589603 -1.026109 -0.218385 20 6 0 1.239136 1.231590 -0.282413 21 8 0 2.198676 -2.016222 0.155087 22 8 0 1.496818 2.374727 0.059865 23 8 0 2.083566 0.213153 0.232895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327921 0.8833671 0.6754027 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1884437364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.018856 -0.011985 -0.001631 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.474057004365E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 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 -0.001185749 0.004735150 -0.001381293 2 1 0.000289628 -0.000125800 -0.000240969 3 6 -0.000704469 -0.003505819 -0.002889739 4 1 0.000075178 -0.000069346 -0.000609554 5 6 -0.002794165 0.003270610 0.008750179 6 1 -0.000024019 -0.000880364 -0.000850332 7 6 0.003411565 -0.003480273 0.004767491 8 1 0.000150870 -0.000638324 -0.000088627 9 6 -0.008132187 0.001234873 -0.005856747 10 1 0.001006044 -0.000996416 0.000416294 11 6 0.003924253 -0.003702633 -0.000232433 12 1 0.001836924 0.000078578 0.002830263 13 6 0.002348244 0.001348160 -0.005103944 14 1 0.000320773 -0.000184213 -0.001047162 15 1 0.001943936 -0.000016350 0.001254420 16 6 0.000778013 0.002288396 0.000215288 17 1 -0.000453080 -0.000339930 0.000340883 18 1 0.001613528 0.000285032 0.001415016 19 6 0.000137399 0.001477705 -0.000866078 20 6 -0.004364783 0.005587768 0.001836707 21 8 -0.000302040 -0.000406473 -0.000209385 22 8 -0.001775216 0.002953430 -0.001437480 23 8 0.001899352 -0.008913761 -0.001012798 ------------------------------------------------------------------- Cartesian Forces: Max 0.008913761 RMS 0.002801401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008916061 RMS 0.001855000 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 --- -0.09757 -0.00423 0.00304 0.00677 0.00805 Eigenvalues --- 0.00955 0.01077 0.01454 0.01702 0.01925 Eigenvalues --- 0.02085 0.02349 0.02542 0.02765 0.02866 Eigenvalues --- 0.03175 0.03213 0.03251 0.03621 0.03769 Eigenvalues --- 0.03850 0.03973 0.04159 0.04312 0.04735 Eigenvalues --- 0.05297 0.06113 0.06665 0.07106 0.07146 Eigenvalues --- 0.08137 0.08900 0.09456 0.09810 0.09921 Eigenvalues --- 0.11400 0.13291 0.14430 0.15626 0.18971 Eigenvalues --- 0.20495 0.23927 0.26408 0.30096 0.30368 Eigenvalues --- 0.33983 0.34730 0.37594 0.39007 0.39889 Eigenvalues --- 0.40043 0.40093 0.40189 0.40611 0.40641 Eigenvalues --- 0.42250 0.43328 0.44528 0.47739 0.50800 Eigenvalues --- 0.65486 0.93777 0.95124 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.64084 -0.58044 -0.13556 0.13189 -0.11802 R3 D65 D7 D13 D44 1 0.11492 0.11310 0.10525 -0.10046 0.09164 RFO step: Lambda0=1.156644832D-04 Lambda=-9.24350974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.13177324 RMS(Int)= 0.00646242 Iteration 2 RMS(Cart)= 0.00971334 RMS(Int)= 0.00176165 Iteration 3 RMS(Cart)= 0.00003097 RMS(Int)= 0.00176152 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00176152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 0.00024 0.00000 0.00024 0.00024 2.07856 R2 2.63849 0.00339 0.00000 0.01227 0.01457 2.65306 R3 2.61835 0.00070 0.00000 0.01070 0.01257 2.63092 R4 2.07671 0.00055 0.00000 0.00154 0.00154 2.07825 R5 2.62696 0.00166 0.00000 -0.01549 -0.01520 2.61176 R6 2.08487 -0.00085 0.00000 -0.00113 -0.00113 2.08374 R7 4.24226 0.00033 0.00000 -0.14182 -0.13999 4.10227 R8 2.83104 -0.00457 0.00000 -0.02094 -0.02222 2.80882 R9 2.08209 0.00058 0.00000 0.00221 0.00221 2.08430 R10 4.03082 0.00707 0.00000 0.08832 0.08696 4.11778 R11 2.81637 0.00311 0.00000 0.00067 -0.00059 2.81579 R12 2.06849 0.00031 0.00000 -0.00299 -0.00299 2.06550 R13 2.65970 0.00072 0.00000 -0.00524 -0.00590 2.65380 R14 2.81726 0.00119 0.00000 0.00925 0.00825 2.82551 R15 2.06638 -0.00213 0.00000 -0.00213 -0.00213 2.06425 R16 2.80440 0.00018 0.00000 0.00878 0.00892 2.81332 R17 2.12704 -0.00043 0.00000 0.00081 0.00081 2.12785 R18 2.12533 -0.00112 0.00000 -0.00229 -0.00229 2.12304 R19 2.87740 0.00121 0.00000 -0.00323 -0.00626 2.87114 R20 2.12798 -0.00015 0.00000 0.00000 0.00000 2.12799 R21 2.12293 -0.00049 0.00000 0.00001 0.00001 2.12294 R22 2.30731 -0.00037 0.00000 -0.00231 -0.00231 2.30500 R23 2.66138 0.00054 0.00000 0.01101 0.01254 2.67392 R24 2.30695 -0.00270 0.00000 -0.00023 -0.00023 2.30672 R25 2.68302 -0.00892 0.00000 -0.02748 -0.02666 2.65637 A1 2.10102 -0.00049 0.00000 -0.00685 -0.00601 2.09500 A2 2.10464 0.00015 0.00000 0.00377 0.00460 2.10924 A3 2.06377 0.00044 0.00000 0.00283 0.00099 2.06476 A4 2.10219 0.00030 0.00000 -0.00198 -0.00059 2.10160 A5 2.05890 -0.00075 0.00000 -0.00341 -0.00672 2.05218 A6 2.10983 0.00050 0.00000 0.00701 0.00873 2.11856 A7 2.11130 -0.00068 0.00000 -0.02090 -0.02095 2.09035 A8 1.62190 -0.00454 0.00000 -0.04521 -0.04739 1.57451 A9 2.11442 -0.00011 0.00000 -0.01351 -0.01178 2.10264 A10 1.69951 0.00025 0.00000 -0.02232 -0.02217 1.67734 A11 2.00732 0.00064 0.00000 0.03250 0.03099 2.03831 A12 1.68924 0.00495 0.00000 0.07468 0.07426 1.76350 A13 2.10544 -0.00001 0.00000 -0.00974 -0.01034 2.09510 A14 1.67464 -0.00351 0.00000 -0.11060 -0.11465 1.55999 A15 2.07438 -0.00152 0.00000 0.01257 0.01608 2.09046 A16 1.70238 -0.00041 0.00000 -0.00288 -0.00120 1.70117 A17 2.02062 0.00131 0.00000 0.00805 0.00514 2.02576 A18 1.71726 0.00459 0.00000 0.09257 0.09198 1.80924 A19 1.54095 -0.00009 0.00000 0.02267 0.02487 1.56582 A20 1.94653 -0.00352 0.00000 -0.06044 -0.06515 1.88138 A21 1.75762 0.00415 0.00000 0.01664 0.01806 1.77568 A22 2.17408 0.00231 0.00000 0.00840 0.00689 2.18097 A23 2.09330 -0.00115 0.00000 0.00803 0.00780 2.10110 A24 1.86523 -0.00134 0.00000 -0.00378 -0.00204 1.86319 A25 1.78920 0.00352 0.00000 0.08229 0.07793 1.86714 A26 1.62088 -0.00368 0.00000 -0.06714 -0.06643 1.55445 A27 1.70768 0.00144 0.00000 0.04064 0.04252 1.75020 A28 2.19970 0.00163 0.00000 0.01570 0.01536 2.21506 A29 1.87524 -0.00157 0.00000 0.00146 -0.00037 1.87488 A30 2.11774 -0.00042 0.00000 -0.03840 -0.03744 2.08029 A31 1.88490 -0.00136 0.00000 -0.01696 -0.01613 1.86877 A32 1.91989 0.00070 0.00000 0.01351 0.01346 1.93335 A33 1.97622 0.00145 0.00000 0.00623 0.00503 1.98125 A34 1.84961 -0.00005 0.00000 0.01111 0.01097 1.86058 A35 1.90758 0.00069 0.00000 -0.00629 -0.00494 1.90263 A36 1.92095 -0.00152 0.00000 -0.00758 -0.00829 1.91265 A37 1.96837 -0.00021 0.00000 0.00967 0.00750 1.97586 A38 1.87310 -0.00040 0.00000 0.00027 0.00024 1.87334 A39 1.92332 0.00145 0.00000 0.00992 0.01118 1.93450 A40 1.90405 0.00071 0.00000 0.01056 0.01299 1.91704 A41 1.92566 -0.00089 0.00000 -0.00874 -0.00998 1.91568 A42 1.86565 -0.00069 0.00000 -0.02320 -0.02348 1.84217 A43 2.35279 -0.00007 0.00000 0.00260 0.00280 2.35558 A44 1.90335 0.00044 0.00000 -0.00535 -0.00581 1.89754 A45 2.02705 -0.00037 0.00000 0.00276 0.00294 2.02999 A46 2.35435 0.00064 0.00000 -0.00747 -0.00640 2.34795 A47 1.89751 0.00242 0.00000 0.00898 0.00679 1.90431 A48 2.03129 -0.00305 0.00000 -0.00143 -0.00036 2.03093 A49 1.88209 0.00006 0.00000 0.00189 0.00217 1.88425 D1 -0.01587 0.00024 0.00000 0.00676 0.00632 -0.00955 D2 -2.99129 -0.00011 0.00000 -0.00479 -0.00430 -2.99559 D3 2.94928 0.00084 0.00000 0.00559 0.00418 2.95346 D4 -0.02614 0.00050 0.00000 -0.00597 -0.00644 -0.03258 D5 0.02924 0.00089 0.00000 0.02360 0.02336 0.05260 D6 1.78163 -0.00173 0.00000 -0.03408 -0.03327 1.74836 D7 -2.76078 0.00127 0.00000 0.02372 0.02307 -2.73771 D8 -2.93552 0.00035 0.00000 0.02589 0.02663 -2.90889 D9 -1.18314 -0.00227 0.00000 -0.03179 -0.02999 -1.21313 D10 0.55764 0.00072 0.00000 0.02602 0.02634 0.58398 D11 2.96145 -0.00001 0.00000 -0.00365 -0.00418 2.95727 D12 1.17394 0.00269 0.00000 0.07168 0.06809 1.24203 D13 -0.62375 -0.00024 0.00000 0.02605 0.02580 -0.59796 D14 -0.01321 -0.00034 0.00000 -0.01435 -0.01396 -0.02717 D15 -1.80072 0.00236 0.00000 0.06098 0.05831 -1.74241 D16 2.68477 -0.00057 0.00000 0.01534 0.01601 2.70079 D17 1.15480 0.00207 0.00000 -0.09692 -0.10163 1.05318 D18 -1.07769 0.00070 0.00000 -0.11137 -0.11260 -1.19029 D19 3.07308 0.00163 0.00000 -0.06509 -0.06629 3.00680 D20 -3.00350 0.00058 0.00000 -0.12964 -0.13242 -3.13593 D21 1.04718 -0.00079 0.00000 -0.14409 -0.14340 0.90379 D22 -1.08523 0.00015 0.00000 -0.09781 -0.09708 -1.18231 D23 -0.97184 0.00230 0.00000 -0.08544 -0.08961 -1.06145 D24 3.07885 0.00093 0.00000 -0.09989 -0.10059 2.97827 D25 0.94644 0.00186 0.00000 -0.05361 -0.05427 0.89217 D26 1.70103 -0.00004 0.00000 -0.07979 -0.07892 1.62211 D27 -2.57108 -0.00048 0.00000 -0.06883 -0.06783 -2.63891 D28 -0.41373 -0.00088 0.00000 -0.06400 -0.06470 -0.47843 D29 -1.10866 0.00055 0.00000 -0.07013 -0.06964 -1.17830 D30 0.90242 0.00011 0.00000 -0.05917 -0.05855 0.84386 D31 3.05976 -0.00029 0.00000 -0.05433 -0.05542 3.00434 D32 -2.87894 -0.00235 0.00000 -0.08939 -0.09185 -2.97079 D33 -0.86786 -0.00279 0.00000 -0.07843 -0.08077 -0.94863 D34 1.28948 -0.00319 0.00000 -0.07359 -0.07764 1.21185 D35 1.33185 -0.00053 0.00000 -0.18482 -0.18142 1.15042 D36 -0.88044 -0.00214 0.00000 -0.18921 -0.18370 -1.06414 D37 -2.85409 -0.00141 0.00000 -0.17081 -0.16621 -3.02029 D38 -0.79820 0.00034 0.00000 -0.14972 -0.14983 -0.94803 D39 -3.01049 -0.00127 0.00000 -0.15411 -0.15211 3.12059 D40 1.29905 -0.00054 0.00000 -0.13571 -0.13461 1.16444 D41 -2.85023 -0.00196 0.00000 -0.17833 -0.17836 -3.02858 D42 1.22068 -0.00357 0.00000 -0.18272 -0.18064 1.04004 D43 -0.75297 -0.00284 0.00000 -0.16432 -0.16314 -0.91611 D44 0.71559 0.00022 0.00000 -0.06224 -0.06117 0.65442 D45 -1.38181 -0.00027 0.00000 -0.08138 -0.08218 -1.46399 D46 2.87600 0.00000 0.00000 -0.05918 -0.06025 2.81576 D47 -2.84857 -0.00028 0.00000 -0.03848 -0.03636 -2.88493 D48 1.33721 -0.00078 0.00000 -0.05763 -0.05736 1.27985 D49 -0.68815 -0.00050 0.00000 -0.03542 -0.03543 -0.72358 D50 -1.05750 0.00201 0.00000 0.00919 0.01452 -1.04297 D51 3.12829 0.00152 0.00000 -0.00996 -0.00648 3.12181 D52 1.10292 0.00179 0.00000 0.01224 0.01545 1.11837 D53 -0.15535 -0.00013 0.00000 0.15077 0.15166 -0.00368 D54 1.64226 -0.00145 0.00000 0.13546 0.13438 1.77664 D55 -1.94412 -0.00254 0.00000 0.07552 0.07399 -1.87013 D56 -1.96112 0.00149 0.00000 0.16409 0.16684 -1.79428 D57 -0.16351 0.00017 0.00000 0.14878 0.14955 -0.01396 D58 2.53329 -0.00092 0.00000 0.08884 0.08916 2.62246 D59 1.74991 0.00240 0.00000 0.14055 0.14268 1.89259 D60 -2.73566 0.00108 0.00000 0.12524 0.12539 -2.61027 D61 -0.03886 -0.00001 0.00000 0.06531 0.06501 0.02615 D62 -1.04626 -0.00262 0.00000 -0.13308 -0.13605 -1.18231 D63 2.08562 -0.00258 0.00000 -0.12215 -0.12567 1.95994 D64 0.59841 -0.00054 0.00000 -0.09469 -0.09373 0.50469 D65 -2.55290 -0.00050 0.00000 -0.08376 -0.08335 -2.63624 D66 -3.08109 -0.00003 0.00000 -0.07206 -0.07105 3.13104 D67 0.05078 0.00000 0.00000 -0.06113 -0.06067 -0.00989 D68 1.31022 -0.00259 0.00000 -0.16540 -0.16357 1.14665 D69 -1.83233 -0.00372 0.00000 -0.15174 -0.14949 -1.98182 D70 -3.12613 0.00135 0.00000 -0.06185 -0.06279 3.09426 D71 0.01451 0.00023 0.00000 -0.04819 -0.04871 -0.03420 D72 -0.40412 0.00098 0.00000 -0.10242 -0.10242 -0.50654 D73 2.73652 -0.00015 0.00000 -0.08876 -0.08835 2.64818 D74 -0.19641 0.00012 0.00000 0.08038 0.08121 -0.11521 D75 1.88311 -0.00003 0.00000 0.09393 0.09530 1.97841 D76 -2.35554 -0.00096 0.00000 0.06699 0.06871 -2.28682 D77 -2.29834 0.00041 0.00000 0.10227 0.10185 -2.19649 D78 -0.21882 0.00026 0.00000 0.11582 0.11594 -0.10287 D79 1.82572 -0.00066 0.00000 0.08888 0.08935 1.91508 D80 1.96035 0.00093 0.00000 0.09680 0.09615 2.05650 D81 -2.24331 0.00078 0.00000 0.11035 0.11025 -2.13307 D82 -0.19877 -0.00014 0.00000 0.08341 0.08366 -0.11512 D83 0.01758 -0.00023 0.00000 0.00937 0.01019 0.02777 D84 -3.12477 -0.00113 0.00000 0.02017 0.02130 -3.10346 D85 -0.04169 0.00015 0.00000 0.03101 0.03013 -0.01156 D86 3.09222 0.00019 0.00000 0.03960 0.03834 3.13056 Item Value Threshold Converged? Maximum Force 0.008916 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.693787 0.001800 NO RMS Displacement 0.132350 0.001200 NO Predicted change in Energy=-8.555169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127710 0.601197 -0.563027 2 1 0 1.504597 1.102258 -1.466762 3 6 0 0.994505 -0.796184 -0.538072 4 1 0 1.256556 -1.396282 -1.421635 5 6 0 0.575409 1.335698 0.482801 6 1 0 0.467757 2.428907 0.386971 7 6 0 0.353888 -1.358601 0.549796 8 1 0 0.071490 -2.424683 0.533840 9 6 0 -1.536177 -0.553965 -0.177128 10 1 0 -1.475089 -1.211834 -1.047849 11 6 0 -1.420479 0.845054 -0.215901 12 1 0 -1.244512 1.464623 -1.098176 13 6 0 0.540226 0.777290 1.859833 14 1 0 1.469367 1.135317 2.385584 15 1 0 -0.332776 1.189165 2.434638 16 6 0 0.504139 -0.741153 1.897546 17 1 0 1.460639 -1.135218 2.342386 18 1 0 -0.312921 -1.084627 2.587831 19 6 0 -2.235615 1.390945 0.903883 20 6 0 -2.459817 -0.878876 0.952886 21 8 0 -2.452515 2.505898 1.348438 22 8 0 -2.908821 -1.912842 1.421213 23 8 0 -2.866534 0.315420 1.572725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099929 0.000000 3 C 1.403937 2.174108 0.000000 4 H 2.178010 2.511227 1.099760 0.000000 5 C 1.392223 2.172252 2.400572 3.399199 0.000000 6 H 2.162998 2.504269 3.396231 4.304106 1.102668 7 C 2.382852 3.383263 1.382085 2.168587 2.704221 8 H 3.387427 4.300641 2.157071 2.507164 3.794339 9 C 2.929097 3.694934 2.567742 3.171381 2.909490 10 H 3.208846 3.795924 2.555686 2.763263 3.610728 11 C 2.583259 3.191688 2.937618 3.693764 2.170825 12 H 2.580566 2.797278 3.230814 3.813757 2.414171 13 C 2.499280 3.478772 2.903815 4.000697 1.486364 14 H 3.016012 3.852650 3.536093 4.577030 2.111847 15 H 3.385960 4.313284 3.813173 4.907276 2.157763 16 C 2.871440 3.964550 2.485100 3.465875 2.513941 17 H 3.401089 4.417900 2.937560 3.778579 3.216694 18 H 3.852963 4.952329 3.400563 4.316967 3.328402 19 C 3.753329 4.437621 4.158899 5.037055 2.842924 20 C 4.166408 5.049373 3.763261 4.440438 3.786544 21 O 4.483257 5.055125 5.132700 6.054545 3.359616 22 O 5.152784 6.075318 4.507956 5.069416 4.855254 23 O 4.538402 5.381857 4.538584 5.375499 3.751783 6 7 8 9 10 6 H 0.000000 7 C 3.792716 0.000000 8 H 4.871954 1.102965 0.000000 9 C 3.637511 2.179037 2.567032 0.000000 10 H 4.369023 2.432934 2.522825 1.093014 0.000000 11 C 2.537219 2.931001 3.671411 1.404330 2.219439 12 H 2.463204 3.638858 4.418374 2.237877 2.686842 13 C 2.214139 2.512559 3.497228 3.198891 4.058661 14 H 2.582837 3.291510 4.249308 4.295866 5.095822 15 H 2.524035 3.242722 4.103213 3.362737 4.381483 16 C 3.511758 1.490050 2.209333 2.915854 3.579698 17 H 4.184788 2.118532 2.619789 3.958120 4.485316 18 H 4.218787 2.161777 2.482418 3.069684 3.819030 19 C 2.941562 3.793534 4.474224 2.332482 3.340975 20 C 4.453356 2.882629 2.995435 1.495196 2.254660 21 O 3.075441 4.842321 5.598642 3.539744 4.529800 22 O 5.596581 3.422253 3.151454 2.507069 2.939943 23 O 4.121934 3.770921 4.149630 2.363824 3.337070 11 12 13 14 15 11 C 0.000000 12 H 1.092355 0.000000 13 C 2.856156 3.522433 0.000000 14 H 3.899126 4.428337 1.126011 0.000000 15 H 2.885631 3.658950 1.123465 1.803614 0.000000 16 C 3.269078 4.110667 1.519341 2.165869 2.171410 17 H 4.332107 5.090627 2.176627 2.270963 2.937278 18 H 3.579283 4.577465 2.173609 2.854051 2.279033 19 C 1.488744 2.235163 2.999284 3.998459 2.450454 20 C 2.327708 3.343024 3.544812 4.641991 3.316125 21 O 2.504128 2.920522 3.493723 4.281976 2.721564 22 O 3.535717 4.530399 4.396035 5.421237 4.157581 23 O 2.360248 3.329465 3.449894 4.486982 2.815361 16 17 18 19 20 16 C 0.000000 17 H 1.126083 0.000000 18 H 1.123412 1.791178 0.000000 19 C 3.611019 4.702455 3.558215 0.000000 20 C 3.113902 4.167301 2.706389 2.281393 0.000000 21 O 4.425682 5.436767 4.359567 1.219752 3.407816 22 O 3.639786 4.532708 2.964057 3.411135 1.220664 23 O 3.547294 4.628300 3.084074 1.414978 1.405689 21 22 23 21 O 0.000000 22 O 4.442834 0.000000 23 O 2.240516 2.233807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.243699 -0.698871 -0.745552 2 1 0 -2.794375 -1.249421 -1.522402 3 6 0 -2.245384 0.705065 -0.744366 4 1 0 -2.787782 1.261798 -1.522392 5 6 0 -1.366931 -1.358623 0.111354 6 1 0 -1.182328 -2.437886 -0.018999 7 6 0 -1.399108 1.345242 0.141155 8 1 0 -1.236082 2.433120 0.060675 9 6 0 0.302239 0.713830 -1.065055 10 1 0 -0.049513 1.347624 -1.883136 11 6 0 0.317252 -0.690289 -1.084197 12 1 0 -0.023382 -1.339068 -1.894316 13 6 0 -1.025328 -0.775716 1.435289 14 1 0 -1.744000 -1.212377 2.184113 15 1 0 0.003943 -1.091656 1.756157 16 6 0 -1.128669 0.739575 1.475426 17 1 0 -1.968139 1.047369 2.159980 18 1 0 -0.196289 1.171973 1.929028 19 6 0 1.447388 -1.135758 -0.223551 20 6 0 1.454396 1.145611 -0.215520 21 8 0 1.881116 -2.216809 0.138393 22 8 0 1.907855 2.225930 0.126978 23 8 0 2.124156 0.006896 0.264804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2099880 0.8672290 0.6704855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2404436993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996070 -0.061573 0.019551 0.060588 Ang= -10.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.483202123125E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9990 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 0.002793592 -0.002424193 -0.000988749 2 1 -0.000273705 0.000003005 0.000378046 3 6 0.009303892 0.009416670 -0.006052326 4 1 -0.000466002 0.000522950 -0.000042228 5 6 0.001821714 0.001033213 -0.004429123 6 1 0.001143967 0.000291510 0.002090083 7 6 -0.001626572 -0.009422320 0.007729577 8 1 -0.000866886 0.000095270 0.001003500 9 6 -0.010306878 -0.000763365 0.001190796 10 1 0.000377952 -0.001697442 0.001209194 11 6 -0.004359375 0.004465561 0.001266530 12 1 0.000548576 -0.000744852 -0.001096777 13 6 0.001189965 0.000560003 0.001147612 14 1 -0.000095189 0.000385783 0.000670908 15 1 -0.000291470 0.001384634 -0.000594467 16 6 -0.004286295 -0.001761852 -0.000283411 17 1 0.000740997 0.000534974 -0.000896584 18 1 -0.001853293 -0.000235822 -0.001772699 19 6 0.000090389 -0.004803195 0.001723202 20 6 0.005489048 -0.001673916 -0.001906587 21 8 -0.001107068 -0.000359028 -0.000074736 22 8 0.000156607 0.000771412 -0.000403626 23 8 0.001876034 0.004420999 0.000131864 ------------------------------------------------------------------- Cartesian Forces: Max 0.010306878 RMS 0.003159862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012377027 RMS 0.001699710 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 --- -0.09669 -0.00023 0.00330 0.00674 0.00812 Eigenvalues --- 0.00982 0.01076 0.01452 0.01730 0.01949 Eigenvalues --- 0.02091 0.02333 0.02538 0.02757 0.02887 Eigenvalues --- 0.03181 0.03236 0.03276 0.03615 0.03764 Eigenvalues --- 0.03850 0.03974 0.04107 0.04397 0.04731 Eigenvalues --- 0.05412 0.06217 0.06657 0.07116 0.07531 Eigenvalues --- 0.08285 0.09008 0.09481 0.09876 0.09977 Eigenvalues --- 0.11372 0.13245 0.14439 0.15505 0.18818 Eigenvalues --- 0.20526 0.23912 0.26496 0.30086 0.30342 Eigenvalues --- 0.34062 0.34514 0.37721 0.38975 0.39888 Eigenvalues --- 0.40041 0.40087 0.40190 0.40610 0.40643 Eigenvalues --- 0.42223 0.43360 0.44493 0.47638 0.50629 Eigenvalues --- 0.65075 0.93777 0.95124 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.64164 -0.57796 -0.13848 0.13671 -0.11823 R3 D65 D7 D13 D44 1 0.11727 0.11492 0.10423 -0.10192 0.09408 RFO step: Lambda0=1.057487591D-04 Lambda=-4.44988870D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.11774940 RMS(Int)= 0.00516844 Iteration 2 RMS(Cart)= 0.00732786 RMS(Int)= 0.00151761 Iteration 3 RMS(Cart)= 0.00001765 RMS(Int)= 0.00151755 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07856 -0.00040 0.00000 -0.00165 -0.00165 2.07692 R2 2.65306 -0.00131 0.00000 -0.00576 -0.00365 2.64940 R3 2.63092 0.00210 0.00000 0.01979 0.02100 2.65192 R4 2.07825 -0.00036 0.00000 -0.00110 -0.00110 2.07714 R5 2.61176 0.01238 0.00000 0.04054 0.04130 2.65306 R6 2.08374 0.00000 0.00000 0.00100 0.00100 2.08474 R7 4.10227 0.00426 0.00000 -0.13806 -0.13803 3.96424 R8 2.80882 0.00093 0.00000 0.01096 0.00936 2.81818 R9 2.08430 0.00012 0.00000 -0.00133 -0.00133 2.08298 R10 4.11778 0.00191 0.00000 0.07937 0.07924 4.19703 R11 2.81579 -0.00286 0.00000 -0.00852 -0.00839 2.80740 R12 2.06550 0.00008 0.00000 -0.00346 -0.00346 2.06203 R13 2.65380 0.00199 0.00000 0.01874 0.01826 2.67206 R14 2.82551 -0.00476 0.00000 -0.03106 -0.03101 2.79450 R15 2.06425 0.00055 0.00000 -0.00025 -0.00025 2.06400 R16 2.81332 -0.00078 0.00000 0.00995 0.00984 2.82316 R17 2.12785 0.00036 0.00000 0.00080 0.00080 2.12866 R18 2.12304 0.00043 0.00000 -0.00109 -0.00109 2.12195 R19 2.87114 0.00176 0.00000 0.00277 0.00095 2.87209 R20 2.12799 0.00009 0.00000 0.00058 0.00058 2.12857 R21 2.12294 0.00033 0.00000 0.00097 0.00097 2.12391 R22 2.30500 -0.00016 0.00000 -0.00004 -0.00004 2.30495 R23 2.67392 -0.00313 0.00000 -0.01130 -0.01127 2.66266 R24 2.30672 -0.00087 0.00000 -0.00160 -0.00160 2.30512 R25 2.65637 0.00201 0.00000 0.01180 0.01193 2.66830 A1 2.09500 0.00006 0.00000 0.01064 0.01173 2.10674 A2 2.10924 -0.00026 0.00000 -0.00069 0.00029 2.10954 A3 2.06476 0.00019 0.00000 -0.00623 -0.00860 2.05616 A4 2.10160 -0.00032 0.00000 0.00394 0.00509 2.10669 A5 2.05218 -0.00007 0.00000 0.01112 0.00827 2.06044 A6 2.11856 0.00027 0.00000 -0.01875 -0.01740 2.10116 A7 2.09035 0.00052 0.00000 0.03778 0.03372 2.12407 A8 1.57451 0.00439 0.00000 0.12509 0.12302 1.69753 A9 2.10264 0.00032 0.00000 -0.02720 -0.02670 2.07594 A10 1.67734 0.00135 0.00000 0.02033 0.01816 1.69550 A11 2.03831 -0.00105 0.00000 -0.03811 -0.03824 2.00007 A12 1.76350 -0.00509 0.00000 -0.06237 -0.06261 1.70088 A13 2.09510 0.00206 0.00000 0.04077 0.04149 2.13659 A14 1.55999 0.00365 0.00000 0.06634 0.06352 1.62351 A15 2.09046 -0.00193 0.00000 -0.00897 -0.00809 2.08237 A16 1.70117 -0.00006 0.00000 0.00444 0.00312 1.70429 A17 2.02576 0.00011 0.00000 -0.02267 -0.02447 2.00129 A18 1.80924 -0.00411 0.00000 -0.08988 -0.08968 1.71956 A19 1.56582 0.00047 0.00000 0.04551 0.04768 1.61350 A20 1.88138 0.00026 0.00000 -0.04697 -0.05103 1.83035 A21 1.77568 -0.00253 0.00000 -0.05792 -0.05685 1.71883 A22 2.18097 -0.00013 0.00000 0.01233 0.01145 2.19242 A23 2.10110 0.00015 0.00000 0.00430 0.00422 2.10532 A24 1.86319 0.00083 0.00000 0.01158 0.01118 1.87437 A25 1.86714 0.00021 0.00000 0.05490 0.05082 1.91796 A26 1.55445 0.00037 0.00000 -0.03405 -0.03237 1.52208 A27 1.75020 -0.00031 0.00000 0.01879 0.02068 1.77088 A28 2.21506 -0.00075 0.00000 -0.00507 -0.00542 2.20964 A29 1.87488 -0.00105 0.00000 -0.01518 -0.01471 1.86016 A30 2.08029 0.00174 0.00000 0.00276 0.00229 2.08258 A31 1.86877 0.00031 0.00000 0.00453 0.00635 1.87512 A32 1.93335 -0.00135 0.00000 -0.01404 -0.01267 1.92068 A33 1.98125 0.00041 0.00000 0.00418 -0.00105 1.98019 A34 1.86058 -0.00015 0.00000 -0.00776 -0.00856 1.85202 A35 1.90263 -0.00013 0.00000 -0.00526 -0.00316 1.89947 A36 1.91265 0.00087 0.00000 0.01719 0.01826 1.93092 A37 1.97586 0.00142 0.00000 0.01599 0.01284 1.98870 A38 1.87334 -0.00016 0.00000 -0.00696 -0.00634 1.86700 A39 1.93450 -0.00196 0.00000 -0.01506 -0.01374 1.92076 A40 1.91704 -0.00160 0.00000 -0.00766 -0.00580 1.91124 A41 1.91568 0.00107 0.00000 0.00280 0.00294 1.91862 A42 1.84217 0.00115 0.00000 0.01022 0.00970 1.85186 A43 2.35558 0.00070 0.00000 -0.00021 0.00001 2.35559 A44 1.89754 0.00031 0.00000 0.00324 0.00283 1.90037 A45 2.02999 -0.00102 0.00000 -0.00302 -0.00282 2.02717 A46 2.34795 0.00030 0.00000 0.00842 0.00841 2.35636 A47 1.90431 -0.00048 0.00000 -0.00152 -0.00182 1.90249 A48 2.03093 0.00018 0.00000 -0.00691 -0.00688 2.02405 A49 1.88425 0.00042 0.00000 0.00219 0.00193 1.88618 D1 -0.00955 -0.00012 0.00000 -0.00814 -0.00856 -0.01810 D2 -2.99559 0.00077 0.00000 0.01986 0.01975 -2.97584 D3 2.95346 -0.00019 0.00000 0.01495 0.01432 2.96778 D4 -0.03258 0.00070 0.00000 0.04295 0.04262 0.01005 D5 0.05260 -0.00151 0.00000 -0.03765 -0.03973 0.01287 D6 1.74836 0.00261 0.00000 0.06085 0.06334 1.81170 D7 -2.73771 -0.00064 0.00000 0.05981 0.05873 -2.67898 D8 -2.90889 -0.00148 0.00000 -0.06214 -0.06387 -2.97276 D9 -1.21313 0.00264 0.00000 0.03636 0.03921 -1.17392 D10 0.58398 -0.00061 0.00000 0.03532 0.03460 0.61858 D11 2.95727 -0.00024 0.00000 -0.03368 -0.03354 2.92373 D12 1.24203 -0.00245 0.00000 -0.08047 -0.08168 1.16034 D13 -0.59796 0.00044 0.00000 -0.01395 -0.01369 -0.61164 D14 -0.02717 0.00071 0.00000 -0.00757 -0.00744 -0.03461 D15 -1.74241 -0.00150 0.00000 -0.05436 -0.05559 -1.79800 D16 2.70079 0.00140 0.00000 0.01216 0.01241 2.71320 D17 1.05318 -0.00057 0.00000 -0.14483 -0.14893 0.90424 D18 -1.19029 0.00004 0.00000 -0.13877 -0.14145 -1.33174 D19 3.00680 -0.00178 0.00000 -0.13638 -0.13871 2.86808 D20 -3.13593 0.00060 0.00000 -0.08970 -0.09004 3.05722 D21 0.90379 0.00121 0.00000 -0.08364 -0.08256 0.82123 D22 -1.18231 -0.00061 0.00000 -0.08124 -0.07982 -1.26213 D23 -1.06145 -0.00129 0.00000 -0.13810 -0.13875 -1.20020 D24 2.97827 -0.00068 0.00000 -0.13204 -0.13127 2.84700 D25 0.89217 -0.00250 0.00000 -0.12964 -0.12853 0.76364 D26 1.62211 -0.00061 0.00000 -0.14497 -0.14384 1.47828 D27 -2.63891 -0.00132 0.00000 -0.15901 -0.15705 -2.79596 D28 -0.47843 -0.00091 0.00000 -0.14406 -0.14358 -0.62201 D29 -1.17830 -0.00006 0.00000 -0.06506 -0.06608 -1.24438 D30 0.84386 -0.00077 0.00000 -0.07909 -0.07930 0.76457 D31 3.00434 -0.00036 0.00000 -0.06414 -0.06582 2.93851 D32 -2.97079 0.00157 0.00000 -0.04173 -0.04354 -3.01433 D33 -0.94863 0.00085 0.00000 -0.05576 -0.05676 -1.00539 D34 1.21185 0.00126 0.00000 -0.04081 -0.04329 1.16856 D35 1.15042 0.00261 0.00000 -0.05176 -0.04941 1.10102 D36 -1.06414 0.00250 0.00000 -0.07210 -0.06732 -1.13145 D37 -3.02029 0.00257 0.00000 -0.04334 -0.04200 -3.06229 D38 -0.94803 0.00000 0.00000 -0.10290 -0.10260 -1.05063 D39 3.12059 -0.00011 0.00000 -0.12324 -0.12051 3.00008 D40 1.16444 -0.00003 0.00000 -0.09448 -0.09519 1.06924 D41 -3.02858 0.00108 0.00000 -0.05453 -0.05502 -3.08360 D42 1.04004 0.00097 0.00000 -0.07488 -0.07293 0.96711 D43 -0.91611 0.00104 0.00000 -0.04611 -0.04761 -0.96372 D44 0.65442 -0.00145 0.00000 -0.09597 -0.09541 0.55901 D45 -1.46399 -0.00022 0.00000 -0.09156 -0.09173 -1.55572 D46 2.81576 -0.00049 0.00000 -0.09197 -0.09266 2.72310 D47 -2.88493 -0.00032 0.00000 -0.06252 -0.06208 -2.94700 D48 1.27985 0.00091 0.00000 -0.05811 -0.05840 1.22145 D49 -0.72358 0.00064 0.00000 -0.05852 -0.05933 -0.78291 D50 -1.04297 -0.00271 0.00000 -0.11779 -0.11458 -1.15755 D51 3.12181 -0.00148 0.00000 -0.11338 -0.11090 3.01091 D52 1.11837 -0.00175 0.00000 -0.11379 -0.11183 1.00654 D53 -0.00368 0.00082 0.00000 0.13581 0.13615 0.13246 D54 1.77664 0.00115 0.00000 0.13362 0.13230 1.90894 D55 -1.87013 0.00152 0.00000 0.09780 0.09734 -1.77279 D56 -1.79428 0.00006 0.00000 0.10708 0.10887 -1.68541 D57 -0.01396 0.00039 0.00000 0.10490 0.10503 0.09107 D58 2.62246 0.00076 0.00000 0.06908 0.07007 2.69253 D59 1.89259 -0.00157 0.00000 0.05525 0.05622 1.94882 D60 -2.61027 -0.00125 0.00000 0.05306 0.05238 -2.55790 D61 0.02615 -0.00087 0.00000 0.01724 0.01742 0.04357 D62 -1.18231 0.00006 0.00000 -0.13606 -0.13836 -1.32067 D63 1.95994 0.00014 0.00000 -0.10851 -0.11114 1.84881 D64 0.50469 -0.00089 0.00000 -0.11622 -0.11567 0.38901 D65 -2.63624 -0.00081 0.00000 -0.08867 -0.08845 -2.72470 D66 3.13104 0.00053 0.00000 -0.06438 -0.06361 3.06743 D67 -0.00989 0.00061 0.00000 -0.03683 -0.03639 -0.04628 D68 1.14665 0.00073 0.00000 -0.05388 -0.05139 1.09526 D69 -1.98182 0.00109 0.00000 -0.05554 -0.05245 -2.03428 D70 3.09426 0.00050 0.00000 0.00912 0.00809 3.10235 D71 -0.03420 0.00086 0.00000 0.00746 0.00703 -0.02718 D72 -0.50654 0.00008 0.00000 -0.02555 -0.02596 -0.53250 D73 2.64818 0.00044 0.00000 -0.02721 -0.02702 2.62116 D74 -0.11521 0.00032 0.00000 0.15647 0.15712 0.04191 D75 1.97841 -0.00006 0.00000 0.15283 0.15343 2.13184 D76 -2.28682 0.00103 0.00000 0.16239 0.16349 -2.12333 D77 -2.19649 -0.00025 0.00000 0.15171 0.15196 -2.04453 D78 -0.10287 -0.00063 0.00000 0.14806 0.14827 0.04540 D79 1.91508 0.00046 0.00000 0.15763 0.15833 2.07341 D80 2.05650 -0.00048 0.00000 0.15437 0.15381 2.21031 D81 -2.13307 -0.00086 0.00000 0.15072 0.15012 -1.98294 D82 -0.11512 0.00022 0.00000 0.16029 0.16018 0.04507 D83 0.02777 -0.00044 0.00000 -0.03026 -0.02939 -0.00162 D84 -3.10346 -0.00017 0.00000 -0.03158 -0.03024 -3.13370 D85 -0.01156 -0.00009 0.00000 0.04123 0.04049 0.02892 D86 3.13056 -0.00002 0.00000 0.06314 0.06189 -3.09074 Item Value Threshold Converged? Maximum Force 0.012377 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.542912 0.001800 NO RMS Displacement 0.117109 0.001200 NO Predicted change in Energy=-3.564182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187024 0.572376 -0.615597 2 1 0 1.615029 1.042610 -1.512044 3 6 0 1.087483 -0.822619 -0.517126 4 1 0 1.420231 -1.468645 -1.341819 5 6 0 0.554837 1.345088 0.370610 6 1 0 0.456229 2.439671 0.274667 7 6 0 0.352830 -1.358295 0.552634 8 1 0 0.057207 -2.419378 0.593787 9 6 0 -1.569391 -0.545121 -0.206659 10 1 0 -1.518237 -1.146067 -1.116013 11 6 0 -1.421453 0.859455 -0.138447 12 1 0 -1.316109 1.544959 -0.982207 13 6 0 0.523098 0.839592 1.773282 14 1 0 1.490424 1.143929 2.263709 15 1 0 -0.293099 1.352706 2.348965 16 6 0 0.378279 -0.670300 1.869088 17 1 0 1.247429 -1.095671 2.445618 18 1 0 -0.543311 -0.930185 2.457596 19 6 0 -2.160574 1.307270 1.080179 20 6 0 -2.438350 -0.953241 0.918136 21 8 0 -2.337758 2.378579 1.635735 22 8 0 -2.932746 -2.004986 1.288761 23 8 0 -2.758045 0.185781 1.688964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099057 0.000000 3 C 1.402004 2.178818 0.000000 4 H 2.178888 2.524545 1.099177 0.000000 5 C 1.403335 2.181717 2.402236 3.405645 0.000000 6 H 2.193951 2.546946 3.415839 4.337887 1.103196 7 C 2.405854 3.408869 1.403941 2.177264 2.717024 8 H 3.419019 4.341278 2.201189 2.551137 3.803768 9 C 3.002308 3.790179 2.689307 3.328563 2.901461 10 H 3.243747 3.842461 2.693151 2.964733 3.565605 11 C 2.667253 3.337745 3.044262 3.865660 2.097785 12 H 2.710349 3.020704 3.405727 4.086403 2.317434 13 C 2.493782 3.467982 2.885732 3.979531 1.491316 14 H 2.951123 3.779167 3.429681 4.453123 2.121228 15 H 3.404160 4.317928 3.853897 4.951506 2.152427 16 C 2.893436 3.986937 2.494031 3.468854 2.517617 17 H 3.486699 4.513366 2.979596 3.809679 3.277598 18 H 3.833571 4.930355 3.394117 4.310568 3.276936 19 C 3.823890 4.587466 4.199724 5.137504 2.806845 20 C 4.221751 5.130212 3.809007 4.501298 3.813302 21 O 4.555761 5.226649 5.158949 6.147312 3.322010 22 O 5.219375 6.149359 4.563053 5.114296 4.922320 23 O 4.585196 5.486746 4.546623 5.420402 3.749298 6 7 8 9 10 6 H 0.000000 7 C 3.809528 0.000000 8 H 4.885838 1.102263 0.000000 9 C 3.639203 2.220971 2.607562 0.000000 10 H 4.323196 2.516012 2.650804 1.091182 0.000000 11 C 2.488662 2.923028 3.670606 1.413991 2.233186 12 H 2.349771 3.683745 4.481710 2.243671 2.701921 13 C 2.193302 2.519858 3.497020 3.196265 4.056836 14 H 2.589362 3.237749 4.188067 4.279962 5.071355 15 H 2.458800 3.315653 4.175163 3.429560 4.444198 16 C 3.495736 1.485610 2.188323 2.849178 3.568467 17 H 4.223467 2.110134 2.568678 3.907961 4.509619 18 H 4.137655 2.148307 2.460102 2.880863 3.710494 19 C 2.962911 3.701451 4.363833 2.331695 3.354805 20 C 4.506051 2.844002 2.912484 1.478788 2.240881 21 O 3.108473 4.730391 5.462775 3.540172 4.546081 22 O 5.680539 3.428571 3.097504 2.495240 2.919163 23 O 4.172747 3.654170 3.988973 2.353826 3.343476 11 12 13 14 15 11 C 0.000000 12 H 1.092220 0.000000 13 C 2.726973 3.387174 0.000000 14 H 3.785539 4.309689 1.126436 0.000000 15 H 2.775553 3.490016 1.122887 1.797724 0.000000 16 C 3.099900 3.988509 1.519844 2.164259 2.184853 17 H 4.197957 5.029378 2.173002 2.260077 2.894326 18 H 3.273131 4.307645 2.176609 2.911292 2.299131 19 C 1.493950 2.241217 2.810909 3.841511 2.258172 20 C 2.331590 3.333426 3.565909 4.652306 3.459302 21 O 2.508998 2.931264 3.251446 4.071080 2.396193 22 O 3.539202 4.513637 4.502138 5.516396 4.400667 23 O 2.362148 3.325913 3.346712 4.392934 2.805936 16 17 18 19 20 16 C 0.000000 17 H 1.126388 0.000000 18 H 1.123926 1.798410 0.000000 19 C 3.313447 4.387828 3.085292 0.000000 20 C 2.986262 3.992300 2.441648 2.283272 0.000000 21 O 4.089862 5.057657 3.852716 1.219729 3.409706 22 O 3.616774 4.431596 2.868933 3.407462 1.219819 23 O 3.256047 4.272993 2.596387 1.409017 1.412003 21 22 23 21 O 0.000000 22 O 4.437346 0.000000 23 O 2.233347 2.233863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.396270 -0.415238 -0.722766 2 1 0 -3.082152 -0.800230 -1.490408 3 6 0 -2.280242 0.962862 -0.492562 4 1 0 -2.860695 1.682099 -1.087510 5 6 0 -1.479849 -1.265060 -0.084546 6 1 0 -1.409113 -2.336411 -0.338009 7 6 0 -1.249137 1.406979 0.350428 8 1 0 -0.962875 2.468806 0.424994 9 6 0 0.340619 0.770855 -1.064046 10 1 0 0.000939 1.467415 -1.832225 11 6 0 0.231350 -0.637665 -1.123234 12 1 0 -0.130278 -1.227895 -1.968100 13 6 0 -1.010409 -0.919676 1.288174 14 1 0 -1.771371 -1.320054 2.015835 15 1 0 -0.050745 -1.457421 1.513452 16 6 0 -0.853042 0.574794 1.515594 17 1 0 -1.498644 0.893449 2.381856 18 1 0 0.205404 0.807621 1.813407 19 6 0 1.320388 -1.186361 -0.260206 20 6 0 1.517402 1.088147 -0.226596 21 8 0 1.671175 -2.304407 0.078409 22 8 0 2.096334 2.112493 0.095132 23 8 0 2.071825 -0.114985 0.262118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319007 0.8817507 0.6728513 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0309543217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998291 -0.040155 -0.020181 0.037355 Ang= -6.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.476405637756E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 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 -0.003277857 -0.007773934 0.004282384 2 1 -0.000258757 -0.000392559 0.000297956 3 6 -0.008180287 0.005139133 0.004229116 4 1 0.000585282 0.000563536 0.000266277 5 6 -0.001554176 -0.004163171 0.001299438 6 1 0.002328370 -0.000357681 -0.002139212 7 6 -0.001795649 0.006554102 -0.009105624 8 1 0.001317190 0.000379785 -0.003697783 9 6 0.009107228 0.000252282 -0.001265052 10 1 0.001633259 -0.000801117 0.000311120 11 6 0.002298121 0.002982039 0.000048516 12 1 -0.002959944 -0.000820861 -0.003416783 13 6 0.005998743 -0.000232210 0.001333770 14 1 0.000126619 0.000219639 0.000110199 15 1 0.001975174 -0.000545850 0.002701684 16 6 -0.000383909 -0.000348682 0.003035953 17 1 0.000382765 0.000718622 0.000511486 18 1 -0.000540768 0.000120675 0.000393762 19 6 -0.002801385 -0.004677393 -0.002784029 20 6 -0.001889075 0.001579440 0.001603580 21 8 -0.001978663 0.002571464 -0.000147001 22 8 0.000179392 -0.001799903 0.001526665 23 8 -0.000311672 0.000832643 0.000603578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107228 RMS 0.003009547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010585253 RMS 0.002259654 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 --- -0.09635 -0.00719 0.00356 0.00805 0.00848 Eigenvalues --- 0.00983 0.01099 0.01454 0.01732 0.02016 Eigenvalues --- 0.02122 0.02481 0.02603 0.02764 0.03086 Eigenvalues --- 0.03191 0.03266 0.03572 0.03616 0.03773 Eigenvalues --- 0.03892 0.03972 0.04092 0.04461 0.04866 Eigenvalues --- 0.05365 0.06256 0.06650 0.07117 0.07636 Eigenvalues --- 0.08425 0.09041 0.09536 0.09831 0.10076 Eigenvalues --- 0.11354 0.13150 0.14453 0.15355 0.18824 Eigenvalues --- 0.20557 0.23870 0.26546 0.30096 0.30351 Eigenvalues --- 0.34042 0.34491 0.37800 0.38877 0.39889 Eigenvalues --- 0.40038 0.40080 0.40187 0.40609 0.40641 Eigenvalues --- 0.42179 0.43352 0.44433 0.47482 0.50411 Eigenvalues --- 0.65051 0.93785 0.95141 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 R3 1 -0.63688 -0.58149 0.13699 -0.13446 0.12049 D16 D65 D7 D13 D28 1 -0.11940 0.11086 0.10640 -0.10323 -0.09191 RFO step: Lambda0=1.350299418D-04 Lambda=-1.21516430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.09228594 RMS(Int)= 0.00364935 Iteration 2 RMS(Cart)= 0.00463692 RMS(Int)= 0.00084608 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00084606 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07692 -0.00051 0.00000 0.00048 0.00048 2.07740 R2 2.64940 -0.01059 0.00000 -0.01941 -0.02027 2.62913 R3 2.65192 -0.00495 0.00000 -0.02406 -0.02461 2.62731 R4 2.07714 -0.00035 0.00000 0.00085 0.00085 2.07800 R5 2.65306 -0.01049 0.00000 -0.02085 -0.02111 2.63195 R6 2.08474 -0.00038 0.00000 -0.00013 -0.00013 2.08460 R7 3.96424 0.00397 0.00000 0.17858 0.17816 4.14240 R8 2.81818 0.00324 0.00000 0.00963 0.00971 2.82789 R9 2.08298 -0.00086 0.00000 0.00000 0.00000 2.08298 R10 4.19703 -0.00704 0.00000 -0.09534 -0.09478 4.10224 R11 2.80740 0.00382 0.00000 0.00134 0.00172 2.80911 R12 2.06203 0.00026 0.00000 -0.00010 -0.00010 2.06194 R13 2.67206 -0.00100 0.00000 -0.00336 -0.00332 2.66873 R14 2.79450 0.00392 0.00000 0.01172 0.01183 2.80633 R15 2.06400 0.00184 0.00000 0.00437 0.00437 2.06836 R16 2.82316 0.00002 0.00000 0.00497 0.00474 2.82790 R17 2.12866 0.00022 0.00000 0.00144 0.00144 2.13009 R18 2.12195 -0.00030 0.00000 -0.00113 -0.00113 2.12082 R19 2.87209 -0.00061 0.00000 0.01702 0.01765 2.88974 R20 2.12857 0.00029 0.00000 -0.00090 -0.00090 2.12767 R21 2.12391 0.00062 0.00000 0.00112 0.00112 2.12503 R22 2.30495 0.00248 0.00000 0.00148 0.00148 2.30644 R23 2.66266 -0.00076 0.00000 -0.00557 -0.00549 2.65717 R24 2.30512 0.00194 0.00000 -0.00024 -0.00024 2.30488 R25 2.66830 -0.00010 0.00000 -0.01653 -0.01625 2.65205 A1 2.10674 -0.00132 0.00000 -0.00670 -0.00637 2.10037 A2 2.10954 -0.00093 0.00000 0.00000 0.00044 2.10998 A3 2.05616 0.00228 0.00000 0.00781 0.00699 2.06315 A4 2.10669 -0.00115 0.00000 -0.00578 -0.00550 2.10119 A5 2.06044 0.00147 0.00000 -0.00181 -0.00240 2.05804 A6 2.10116 -0.00016 0.00000 0.00595 0.00616 2.10733 A7 2.12407 -0.00047 0.00000 -0.03252 -0.03310 2.09097 A8 1.69753 -0.00543 0.00000 -0.05612 -0.05560 1.64193 A9 2.07594 -0.00092 0.00000 -0.01137 -0.01078 2.06516 A10 1.69550 0.00014 0.00000 0.00351 0.00133 1.69683 A11 2.00007 0.00072 0.00000 0.03797 0.03781 2.03788 A12 1.70088 0.00732 0.00000 0.07151 0.06996 1.77085 A13 2.13659 -0.00150 0.00000 -0.03678 -0.03806 2.09853 A14 1.62351 -0.00403 0.00000 -0.04417 -0.04418 1.57934 A15 2.08237 0.00053 0.00000 0.01499 0.01548 2.09785 A16 1.70429 -0.00118 0.00000 -0.01611 -0.01755 1.68674 A17 2.00129 0.00071 0.00000 0.02382 0.02464 2.02593 A18 1.71956 0.00621 0.00000 0.05735 0.05610 1.77565 A19 1.61350 -0.00334 0.00000 -0.06112 -0.06158 1.55192 A20 1.83035 0.00238 0.00000 0.05969 0.05926 1.88962 A21 1.71883 0.00161 0.00000 -0.03772 -0.03737 1.68146 A22 2.19242 0.00050 0.00000 0.02016 0.02187 2.21430 A23 2.10532 0.00044 0.00000 -0.00212 -0.00441 2.10090 A24 1.87437 -0.00102 0.00000 0.00247 0.00197 1.87634 A25 1.91796 -0.00421 0.00000 -0.07838 -0.07826 1.83970 A26 1.52208 0.00299 0.00000 0.05001 0.04907 1.57115 A27 1.77088 0.00354 0.00000 0.07179 0.07146 1.84234 A28 2.20964 -0.00116 0.00000 -0.01132 -0.00978 2.19986 A29 1.86016 0.00028 0.00000 -0.01286 -0.01220 1.84796 A30 2.08258 -0.00032 0.00000 0.00337 0.00033 2.08291 A31 1.87512 0.00096 0.00000 -0.01099 -0.01065 1.86446 A32 1.92068 0.00239 0.00000 0.02654 0.02771 1.94839 A33 1.98019 -0.00298 0.00000 -0.00997 -0.01237 1.96782 A34 1.85202 -0.00123 0.00000 -0.01192 -0.01219 1.83983 A35 1.89947 0.00126 0.00000 0.00584 0.00649 1.90596 A36 1.93092 -0.00027 0.00000 -0.00035 0.00027 1.93119 A37 1.98870 -0.00141 0.00000 -0.01062 -0.01271 1.97600 A38 1.86700 0.00018 0.00000 0.00595 0.00690 1.87390 A39 1.92076 0.00138 0.00000 0.00096 0.00127 1.92203 A40 1.91124 -0.00011 0.00000 -0.00351 -0.00316 1.90809 A41 1.91862 0.00017 0.00000 0.00598 0.00686 1.92548 A42 1.85186 -0.00013 0.00000 0.00201 0.00168 1.85355 A43 2.35559 -0.00087 0.00000 -0.00687 -0.00672 2.34887 A44 1.90037 0.00134 0.00000 0.01331 0.01284 1.91321 A45 2.02717 -0.00047 0.00000 -0.00624 -0.00609 2.02107 A46 2.35636 0.00017 0.00000 -0.00112 -0.00120 2.35516 A47 1.90249 0.00025 0.00000 0.00380 0.00385 1.90634 A48 2.02405 -0.00043 0.00000 -0.00298 -0.00305 2.02100 A49 1.88618 -0.00079 0.00000 -0.00619 -0.00607 1.88012 D1 -0.01810 0.00047 0.00000 0.01803 0.01824 0.00013 D2 -2.97584 -0.00046 0.00000 0.02740 0.02787 -2.94797 D3 2.96778 0.00057 0.00000 0.02607 0.02614 2.99392 D4 0.01005 -0.00036 0.00000 0.03544 0.03577 0.04582 D5 0.01287 0.00066 0.00000 0.00826 0.00819 0.02105 D6 1.81170 -0.00290 0.00000 -0.03366 -0.03272 1.77898 D7 -2.67898 0.00220 0.00000 0.01374 0.01349 -2.66549 D8 -2.97276 0.00059 0.00000 0.00083 0.00087 -2.97189 D9 -1.17392 -0.00297 0.00000 -0.04109 -0.04004 -1.21396 D10 0.61858 0.00214 0.00000 0.00631 0.00618 0.62476 D11 2.92373 -0.00045 0.00000 -0.02310 -0.02280 2.90093 D12 1.16034 0.00387 0.00000 0.03177 0.03045 1.19080 D13 -0.61164 -0.00106 0.00000 -0.01144 -0.01108 -0.62273 D14 -0.03461 -0.00127 0.00000 -0.01248 -0.01185 -0.04647 D15 -1.79800 0.00305 0.00000 0.04239 0.04140 -1.75660 D16 2.71320 -0.00188 0.00000 -0.00082 -0.00013 2.71307 D17 0.90424 0.00023 0.00000 -0.01843 -0.01749 0.88676 D18 -1.33174 0.00117 0.00000 -0.00984 -0.00888 -1.34062 D19 2.86808 0.00067 0.00000 -0.02772 -0.03006 2.83802 D20 3.05722 -0.00150 0.00000 -0.06439 -0.06296 2.99426 D21 0.82123 -0.00056 0.00000 -0.05579 -0.05435 0.76688 D22 -1.26213 -0.00105 0.00000 -0.07368 -0.07554 -1.33767 D23 -1.20020 0.00077 0.00000 -0.01004 -0.00721 -1.20741 D24 2.84700 0.00170 0.00000 -0.00145 0.00140 2.84840 D25 0.76364 0.00121 0.00000 -0.01933 -0.01979 0.74385 D26 1.47828 -0.00020 0.00000 -0.08245 -0.08261 1.39567 D27 -2.79596 0.00012 0.00000 -0.08886 -0.08877 -2.88473 D28 -0.62201 -0.00059 0.00000 -0.07606 -0.07604 -0.69806 D29 -1.24438 0.00150 0.00000 -0.06071 -0.06023 -1.30461 D30 0.76457 0.00182 0.00000 -0.06712 -0.06639 0.69818 D31 2.93851 0.00111 0.00000 -0.05432 -0.05366 2.88485 D32 -3.01433 -0.00243 0.00000 -0.10851 -0.10952 -3.12385 D33 -1.00539 -0.00211 0.00000 -0.11492 -0.11568 -1.12107 D34 1.16856 -0.00282 0.00000 -0.10211 -0.10296 1.06560 D35 1.10102 -0.00092 0.00000 -0.05063 -0.05148 1.04954 D36 -1.13145 -0.00084 0.00000 -0.06512 -0.06586 -1.19732 D37 -3.06229 -0.00091 0.00000 -0.07041 -0.06917 -3.13146 D38 -1.05063 0.00158 0.00000 -0.00204 -0.00348 -1.05411 D39 3.00008 0.00166 0.00000 -0.01652 -0.01786 2.98222 D40 1.06924 0.00159 0.00000 -0.02182 -0.02117 1.04808 D41 -3.08360 -0.00028 0.00000 -0.03582 -0.03764 -3.12123 D42 0.96711 -0.00020 0.00000 -0.05030 -0.05202 0.91510 D43 -0.96372 -0.00027 0.00000 -0.05560 -0.05533 -1.01905 D44 0.55901 -0.00022 0.00000 -0.06699 -0.06719 0.49181 D45 -1.55572 0.00069 0.00000 -0.06011 -0.06011 -1.61583 D46 2.72310 0.00004 0.00000 -0.06620 -0.06653 2.65657 D47 -2.94700 -0.00126 0.00000 -0.06938 -0.06956 -3.01656 D48 1.22145 -0.00036 0.00000 -0.06250 -0.06248 1.15897 D49 -0.78291 -0.00101 0.00000 -0.06858 -0.06890 -0.85181 D50 -1.15755 0.00072 0.00000 -0.05261 -0.05282 -1.21037 D51 3.01091 0.00162 0.00000 -0.04573 -0.04574 2.96517 D52 1.00654 0.00097 0.00000 -0.05181 -0.05216 0.95439 D53 0.13246 -0.00111 0.00000 0.04543 0.04561 0.17807 D54 1.90894 -0.00118 0.00000 0.04171 0.04229 1.95122 D55 -1.77279 -0.00346 0.00000 0.00360 0.00357 -1.76922 D56 -1.68541 0.00112 0.00000 0.06832 0.06808 -1.61733 D57 0.09107 0.00105 0.00000 0.06460 0.06476 0.15583 D58 2.69253 -0.00124 0.00000 0.02649 0.02604 2.71857 D59 1.94882 0.00124 0.00000 0.02785 0.02808 1.97690 D60 -2.55790 0.00117 0.00000 0.02413 0.02476 -2.53313 D61 0.04357 -0.00111 0.00000 -0.01398 -0.01396 0.02961 D62 -1.32067 0.00280 0.00000 0.04228 0.04184 -1.27883 D63 1.84881 0.00371 0.00000 0.05726 0.05689 1.90570 D64 0.38901 -0.00005 0.00000 -0.05399 -0.05393 0.33509 D65 -2.72470 0.00085 0.00000 -0.03901 -0.03887 -2.76357 D66 3.06743 -0.00012 0.00000 -0.00849 -0.00830 3.05913 D67 -0.04628 0.00079 0.00000 0.00648 0.00675 -0.03953 D68 1.09526 0.00387 0.00000 0.09910 0.09949 1.19475 D69 -2.03428 0.00407 0.00000 0.07723 0.07796 -1.95632 D70 3.10235 0.00082 0.00000 0.03824 0.03782 3.14017 D71 -0.02718 0.00102 0.00000 0.01636 0.01628 -0.01089 D72 -0.53250 -0.00160 0.00000 -0.00146 -0.00113 -0.53363 D73 2.62116 -0.00140 0.00000 -0.02334 -0.02267 2.59849 D74 0.04191 0.00110 0.00000 0.10353 0.10276 0.14468 D75 2.13184 0.00031 0.00000 0.10161 0.10100 2.23284 D76 -2.12333 0.00018 0.00000 0.10543 0.10514 -2.01819 D77 -2.04453 0.00092 0.00000 0.11973 0.11956 -1.92497 D78 0.04540 0.00013 0.00000 0.11781 0.11780 0.16319 D79 2.07341 0.00000 0.00000 0.12163 0.12193 2.19534 D80 2.21031 0.00181 0.00000 0.13091 0.13034 2.34065 D81 -1.98294 0.00102 0.00000 0.12898 0.12858 -1.85437 D82 0.04507 0.00090 0.00000 0.13280 0.13271 0.17778 D83 -0.00162 -0.00057 0.00000 -0.01220 -0.01202 -0.01364 D84 -3.13370 -0.00041 0.00000 -0.02940 -0.02902 3.12046 D85 0.02892 -0.00012 0.00000 0.00361 0.00332 0.03224 D86 -3.09074 0.00058 0.00000 0.01538 0.01514 -3.07560 Item Value Threshold Converged? Maximum Force 0.010585 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.494344 0.001800 NO RMS Displacement 0.091764 0.001200 NO Predicted change in Energy=-7.734632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152558 0.561285 -0.602785 2 1 0 1.546031 1.011837 -1.525101 3 6 0 1.026918 -0.819987 -0.493444 4 1 0 1.320056 -1.473027 -1.328183 5 6 0 0.605977 1.352454 0.401343 6 1 0 0.546324 2.445698 0.266646 7 6 0 0.311286 -1.326018 0.588963 8 1 0 -0.007510 -2.381125 0.599153 9 6 0 -1.530268 -0.515110 -0.225618 10 1 0 -1.383261 -1.129838 -1.115036 11 6 0 -1.465650 0.893564 -0.149042 12 1 0 -1.393291 1.581968 -0.996899 13 6 0 0.658057 0.848884 1.809561 14 1 0 1.696550 1.060318 2.193489 15 1 0 -0.031503 1.425984 2.481126 16 6 0 0.379751 -0.651282 1.911757 17 1 0 1.204882 -1.144220 2.498147 18 1 0 -0.567843 -0.834264 2.488927 19 6 0 -2.290963 1.277365 1.038791 20 6 0 -2.414767 -0.982062 0.872097 21 8 0 -2.584687 2.335116 1.572218 22 8 0 -2.863805 -2.062622 1.216187 23 8 0 -2.833812 0.122589 1.629522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099311 0.000000 3 C 1.391278 2.165496 0.000000 4 H 2.166260 2.502877 1.099628 0.000000 5 C 1.390313 2.170463 2.386909 3.388881 0.000000 6 H 2.162046 2.503144 3.387241 4.300994 1.103125 7 C 2.385354 3.385178 1.392767 2.171331 2.701158 8 H 3.383517 4.293965 2.168170 2.510318 3.788813 9 C 2.915208 3.672035 2.589185 3.202749 2.905928 10 H 3.090741 3.651805 2.508256 2.733337 3.523954 11 C 2.677930 3.313269 3.044300 3.840741 2.192064 12 H 2.771005 3.040339 3.446776 4.099390 2.450476 13 C 2.479245 3.454710 2.867930 3.959161 1.496453 14 H 2.892077 3.721951 3.347172 4.354510 2.118131 15 H 3.414705 4.325504 3.874623 4.974114 2.176531 16 C 2.896631 3.992263 2.496453 3.472269 2.519422 17 H 3.539388 4.577280 3.014368 3.842158 3.314914 18 H 3.803422 4.897854 3.382011 4.306102 3.243084 19 C 3.881415 4.622400 4.213664 5.119246 2.967195 20 C 4.157284 5.040845 3.706233 4.362474 3.846618 21 O 4.673769 5.329848 5.221620 6.177483 3.537925 22 O 5.130763 6.034370 4.427720 4.932154 4.936204 23 O 4.589858 5.470414 4.505626 5.343091 3.853977 6 7 8 9 10 6 H 0.000000 7 C 3.792753 0.000000 8 H 4.869858 1.102264 0.000000 9 C 3.649787 2.170814 2.545791 0.000000 10 H 4.291480 2.411139 2.529200 1.091131 0.000000 11 C 2.574870 2.937465 3.661906 1.412234 2.243678 12 H 2.470766 3.725175 4.491534 2.238610 2.714397 13 C 2.223260 2.517997 3.512980 3.284996 4.078675 14 H 2.637238 3.191873 4.158035 4.329712 5.022784 15 H 2.505518 3.357276 4.246937 3.652479 4.614310 16 C 3.510758 1.486519 2.205733 2.869684 3.535350 17 H 4.277944 2.115785 2.570215 3.910974 4.444523 18 H 4.115586 2.150477 2.505594 2.897736 3.706861 19 C 3.164082 3.708321 4.334973 2.321714 3.355223 20 C 4.569920 2.762216 2.797635 1.485046 2.243778 21 O 3.394109 4.770467 5.461834 3.530978 4.546501 22 O 5.731977 3.319217 2.939490 2.500383 2.914910 23 O 4.321989 3.615642 3.913850 2.355298 3.347427 11 12 13 14 15 11 C 0.000000 12 H 1.094531 0.000000 13 C 2.889334 3.552697 0.000000 14 H 3.938879 4.471892 1.127197 0.000000 15 H 3.042701 3.738376 1.122291 1.789585 0.000000 16 C 3.168429 4.073249 1.529182 2.177822 2.192794 17 H 4.276905 5.137893 2.178447 2.279153 2.852172 18 H 3.278769 4.320940 2.190287 2.967187 2.323024 19 C 1.496460 2.245581 3.078051 4.157006 2.684693 20 C 2.336990 3.333288 3.697763 4.777062 3.750681 21 O 2.508595 2.930361 3.574997 4.509998 2.858562 22 O 3.543688 4.510343 4.607871 5.612906 4.668230 23 O 2.372669 3.332112 3.571144 4.660641 3.205776 16 17 18 19 20 16 C 0.000000 17 H 1.125914 0.000000 18 H 1.124518 1.799642 0.000000 19 C 3.407999 4.496079 3.087233 0.000000 20 C 2.999940 3.971422 2.459088 2.268948 0.000000 21 O 4.221581 5.227232 3.866909 1.220515 3.394513 22 O 3.605045 4.363611 2.898305 3.393394 1.219689 23 O 3.317456 4.320921 2.605525 1.406113 1.403405 21 22 23 21 O 0.000000 22 O 4.420946 0.000000 23 O 2.227246 2.224160 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.340936 -0.441014 -0.802217 2 1 0 -2.963965 -0.818797 -1.625382 3 6 0 -2.214587 0.927767 -0.587440 4 1 0 -2.736654 1.643573 -1.238784 5 6 0 -1.526322 -1.298828 -0.071786 6 1 0 -1.486530 -2.370344 -0.330926 7 6 0 -1.238903 1.360077 0.307518 8 1 0 -0.948210 2.422789 0.341086 9 6 0 0.323134 0.715362 -1.055133 10 1 0 -0.072714 1.404946 -1.802359 11 6 0 0.306873 -0.695658 -1.111366 12 1 0 0.017224 -1.302461 -1.975015 13 6 0 -1.199577 -0.935033 1.342521 14 1 0 -2.089285 -1.229221 1.968976 15 1 0 -0.342351 -1.541694 1.738329 16 6 0 -0.930485 0.559603 1.521544 17 1 0 -1.572020 0.956189 2.357507 18 1 0 0.135573 0.729516 1.836492 19 6 0 1.432632 -1.153265 -0.238065 20 6 0 1.466083 1.115033 -0.195313 21 8 0 1.879882 -2.242687 0.082531 22 8 0 1.973025 2.177071 0.125198 23 8 0 2.096026 -0.036729 0.300832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216301 0.8602758 0.6660296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0911026613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.005202 0.015498 -0.012961 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.477265324630E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9990 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 0.003568993 0.005065422 -0.003871969 2 1 -0.000394801 0.000288718 -0.000593560 3 6 -0.000235823 -0.005572122 -0.001816081 4 1 0.000214405 -0.000401597 -0.000073107 5 6 -0.000744381 0.004331260 0.007802539 6 1 -0.001326017 -0.001032704 0.001636904 7 6 0.001201867 -0.003516008 -0.000332338 8 1 0.000557795 -0.000835529 0.000794376 9 6 -0.000171131 0.002102152 0.000497691 10 1 -0.002158801 0.000776510 -0.002049613 11 6 -0.003257866 -0.006076350 0.002746774 12 1 0.003315789 -0.000776412 0.001955945 13 6 -0.002149946 -0.002183554 -0.003173088 14 1 -0.000048650 -0.000762021 -0.000609784 15 1 -0.002661806 -0.000925305 -0.002743140 16 6 -0.000506933 0.005430201 0.001156403 17 1 0.000159327 0.000801345 0.000087073 18 1 0.000027096 0.000925613 -0.000339685 19 6 0.005747494 0.005720099 -0.001393400 20 6 -0.001761281 -0.001982994 -0.002536848 21 8 0.000581777 0.000420227 -0.000431760 22 8 0.000795922 -0.004245869 0.001067342 23 8 -0.000753029 0.002448917 0.002219327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007802539 RMS 0.002571525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006728294 RMS 0.001763844 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 --- -0.09628 -0.00133 0.00368 0.00814 0.00838 Eigenvalues --- 0.00981 0.01101 0.01455 0.01732 0.02012 Eigenvalues --- 0.02121 0.02511 0.02682 0.02770 0.03136 Eigenvalues --- 0.03196 0.03292 0.03581 0.03659 0.03799 Eigenvalues --- 0.03928 0.04033 0.04168 0.04464 0.05228 Eigenvalues --- 0.06109 0.06340 0.06664 0.07124 0.07723 Eigenvalues --- 0.08467 0.09268 0.09567 0.09818 0.10245 Eigenvalues --- 0.11327 0.13076 0.14469 0.15258 0.18921 Eigenvalues --- 0.21382 0.23894 0.26623 0.30302 0.30360 Eigenvalues --- 0.33918 0.34488 0.37783 0.38813 0.39888 Eigenvalues --- 0.40045 0.40080 0.40186 0.40610 0.40681 Eigenvalues --- 0.42143 0.43305 0.44381 0.47424 0.50364 Eigenvalues --- 0.65274 0.93815 0.95158 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 R3 1 -0.63485 -0.58472 0.13636 -0.13594 0.12158 D16 D65 D7 D13 D44 1 -0.11961 0.11162 0.10525 -0.10372 0.09070 RFO step: Lambda0=3.409568098D-06 Lambda=-3.53320679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07463231 RMS(Int)= 0.00292383 Iteration 2 RMS(Cart)= 0.00353156 RMS(Int)= 0.00088318 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00088317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07740 0.00048 0.00000 -0.00064 -0.00064 2.07676 R2 2.62913 0.00673 0.00000 0.01512 0.01458 2.64371 R3 2.62731 0.00467 0.00000 0.02296 0.02234 2.64966 R4 2.07800 0.00035 0.00000 0.00087 0.00087 2.07887 R5 2.63195 0.00243 0.00000 0.00472 0.00484 2.63679 R6 2.08460 -0.00115 0.00000 -0.00400 -0.00400 2.08060 R7 4.14240 -0.00410 0.00000 -0.08588 -0.08621 4.05619 R8 2.82789 -0.00642 0.00000 -0.04222 -0.04198 2.78591 R9 2.08298 0.00065 0.00000 0.00242 0.00242 2.08540 R10 4.10224 0.00176 0.00000 0.02234 0.02277 4.12502 R11 2.80911 0.00234 0.00000 0.00012 0.00008 2.80919 R12 2.06194 0.00094 0.00000 0.00076 0.00076 2.06270 R13 2.66873 -0.00121 0.00000 -0.00460 -0.00398 2.66475 R14 2.80633 0.00112 0.00000 0.01501 0.01571 2.82204 R15 2.06836 -0.00178 0.00000 -0.00335 -0.00335 2.06502 R16 2.82790 -0.00329 0.00000 -0.02229 -0.02281 2.80509 R17 2.13009 -0.00040 0.00000 0.00280 0.00280 2.13289 R18 2.12082 -0.00048 0.00000 -0.00014 -0.00014 2.12069 R19 2.88974 -0.00408 0.00000 -0.02507 -0.02477 2.86497 R20 2.12767 -0.00019 0.00000 -0.00134 -0.00134 2.12633 R21 2.12503 -0.00035 0.00000 0.00302 0.00302 2.12805 R22 2.30644 0.00004 0.00000 0.00179 0.00179 2.30822 R23 2.65717 0.00269 0.00000 0.00852 0.00790 2.66507 R24 2.30488 0.00377 0.00000 0.00384 0.00384 2.30872 R25 2.65205 0.00503 0.00000 0.02462 0.02475 2.67680 A1 2.10037 0.00074 0.00000 0.00255 0.00313 2.10349 A2 2.10998 0.00059 0.00000 0.00606 0.00655 2.11653 A3 2.06315 -0.00139 0.00000 -0.01037 -0.01156 2.05159 A4 2.10119 0.00102 0.00000 0.00512 0.00530 2.10649 A5 2.05804 -0.00141 0.00000 -0.00278 -0.00319 2.05486 A6 2.10733 0.00042 0.00000 -0.00154 -0.00129 2.10603 A7 2.09097 -0.00041 0.00000 -0.00303 -0.00317 2.08780 A8 1.64193 0.00226 0.00000 -0.00100 -0.00051 1.64142 A9 2.06516 0.00104 0.00000 -0.01627 -0.01675 2.04841 A10 1.69683 0.00042 0.00000 -0.01759 -0.01740 1.67943 A11 2.03788 0.00005 0.00000 0.02113 0.02200 2.05988 A12 1.77085 -0.00430 0.00000 0.01383 0.01260 1.78345 A13 2.09853 -0.00003 0.00000 0.00886 0.00822 2.10675 A14 1.57934 0.00314 0.00000 0.03068 0.03165 1.61099 A15 2.09785 -0.00042 0.00000 0.00534 0.00465 2.10249 A16 1.68674 0.00114 0.00000 0.01658 0.01594 1.70268 A17 2.02593 0.00070 0.00000 -0.01255 -0.01131 2.01462 A18 1.77565 -0.00506 0.00000 -0.05114 -0.05197 1.72369 A19 1.55192 0.00237 0.00000 0.06479 0.06426 1.61618 A20 1.88962 -0.00178 0.00000 -0.06935 -0.06993 1.81969 A21 1.68146 -0.00124 0.00000 -0.01504 -0.01611 1.66535 A22 2.21430 -0.00070 0.00000 -0.01553 -0.01375 2.20054 A23 2.10090 0.00010 0.00000 0.03803 0.03771 2.13862 A24 1.87634 0.00076 0.00000 -0.01420 -0.01596 1.86038 A25 1.83970 0.00323 0.00000 0.07452 0.07558 1.91527 A26 1.57115 -0.00111 0.00000 -0.03435 -0.03529 1.53586 A27 1.84234 -0.00464 0.00000 -0.08858 -0.08995 1.75239 A28 2.19986 -0.00057 0.00000 0.00271 0.00337 2.20323 A29 1.84796 0.00232 0.00000 0.02554 0.02715 1.87511 A30 2.08291 -0.00056 0.00000 -0.00375 -0.00716 2.07575 A31 1.86446 -0.00054 0.00000 -0.00881 -0.00789 1.85658 A32 1.94839 -0.00196 0.00000 0.00615 0.00724 1.95563 A33 1.96782 0.00261 0.00000 -0.00272 -0.00630 1.96152 A34 1.83983 0.00166 0.00000 0.01791 0.01742 1.85725 A35 1.90596 -0.00125 0.00000 -0.01322 -0.01259 1.89338 A36 1.93119 -0.00059 0.00000 0.00113 0.00251 1.93370 A37 1.97600 0.00100 0.00000 0.00726 0.00320 1.97920 A38 1.87390 0.00066 0.00000 0.01331 0.01442 1.88832 A39 1.92203 -0.00053 0.00000 -0.01520 -0.01388 1.90815 A40 1.90809 -0.00101 0.00000 -0.00262 -0.00157 1.90652 A41 1.92548 -0.00055 0.00000 -0.00991 -0.00876 1.91672 A42 1.85355 0.00042 0.00000 0.00802 0.00748 1.86103 A43 2.34887 -0.00053 0.00000 0.00061 0.00087 2.34974 A44 1.91321 -0.00082 0.00000 -0.00691 -0.00751 1.90570 A45 2.02107 0.00135 0.00000 0.00621 0.00647 2.02755 A46 2.35516 -0.00042 0.00000 -0.00772 -0.00888 2.34629 A47 1.90634 -0.00246 0.00000 -0.00324 -0.00254 1.90380 A48 2.02100 0.00294 0.00000 0.01307 0.01189 2.03289 A49 1.88012 0.00019 0.00000 -0.00129 -0.00125 1.87887 D1 0.00013 0.00064 0.00000 0.04412 0.04402 0.04415 D2 -2.94797 0.00038 0.00000 0.03971 0.03941 -2.90856 D3 2.99392 0.00021 0.00000 0.03123 0.03100 3.02493 D4 0.04582 -0.00006 0.00000 0.02682 0.02639 0.07221 D5 0.02105 -0.00007 0.00000 0.01549 0.01541 0.03646 D6 1.77898 0.00169 0.00000 -0.00617 -0.00571 1.77328 D7 -2.66549 -0.00175 0.00000 0.00565 0.00481 -2.66067 D8 -2.97189 0.00035 0.00000 0.02877 0.02885 -2.94304 D9 -1.21396 0.00211 0.00000 0.00712 0.00773 -1.20623 D10 0.62476 -0.00132 0.00000 0.01893 0.01825 0.64301 D11 2.90093 0.00128 0.00000 0.02585 0.02605 2.92698 D12 1.19080 -0.00190 0.00000 -0.01230 -0.01251 1.17829 D13 -0.62273 0.00219 0.00000 0.02812 0.02836 -0.59436 D14 -0.04647 0.00095 0.00000 0.02065 0.02067 -0.02579 D15 -1.75660 -0.00223 0.00000 -0.01750 -0.01788 -1.77448 D16 2.71307 0.00186 0.00000 0.02292 0.02299 2.73605 D17 0.88676 0.00036 0.00000 -0.00135 -0.00001 0.88675 D18 -1.34062 0.00067 0.00000 -0.00812 -0.00688 -1.34750 D19 2.83802 0.00238 0.00000 0.02155 0.01966 2.85768 D20 2.99426 0.00044 0.00000 -0.00741 -0.00597 2.98829 D21 0.76688 0.00075 0.00000 -0.01418 -0.01284 0.75403 D22 -1.33767 0.00246 0.00000 0.01549 0.01369 -1.32397 D23 -1.20741 -0.00049 0.00000 0.01308 0.01505 -1.19236 D24 2.84840 -0.00018 0.00000 0.00631 0.00818 2.85657 D25 0.74385 0.00153 0.00000 0.03598 0.03472 0.77857 D26 1.39567 0.00051 0.00000 -0.13965 -0.13947 1.25620 D27 -2.88473 0.00118 0.00000 -0.12018 -0.11950 -3.00422 D28 -0.69806 0.00087 0.00000 -0.11591 -0.11535 -0.81340 D29 -1.30461 -0.00098 0.00000 -0.14329 -0.14358 -1.44819 D30 0.69818 -0.00032 0.00000 -0.12383 -0.12360 0.57457 D31 2.88485 -0.00063 0.00000 -0.11956 -0.11946 2.76539 D32 -3.12385 0.00097 0.00000 -0.13775 -0.13808 3.02126 D33 -1.12107 0.00163 0.00000 -0.11829 -0.11810 -1.23916 D34 1.06560 0.00133 0.00000 -0.11402 -0.11395 0.95166 D35 1.04954 -0.00001 0.00000 0.00356 0.00330 1.05284 D36 -1.19732 0.00021 0.00000 0.01059 0.01083 -1.18649 D37 -3.13146 0.00032 0.00000 0.04884 0.04838 -3.08308 D38 -1.05411 -0.00051 0.00000 -0.01099 -0.01173 -1.06584 D39 2.98222 -0.00029 0.00000 -0.00396 -0.00421 2.97801 D40 1.04808 -0.00018 0.00000 0.03429 0.03335 1.08143 D41 -3.12123 -0.00034 0.00000 0.00975 0.00806 -3.11318 D42 0.91510 -0.00012 0.00000 0.01678 0.01558 0.93068 D43 -1.01905 -0.00002 0.00000 0.05503 0.05314 -0.96591 D44 0.49181 -0.00022 0.00000 -0.11498 -0.11477 0.37705 D45 -1.61583 -0.00003 0.00000 -0.12532 -0.12486 -1.74069 D46 2.65657 -0.00062 0.00000 -0.13429 -0.13435 2.52221 D47 -3.01656 0.00051 0.00000 -0.10847 -0.10865 -3.12521 D48 1.15897 0.00070 0.00000 -0.11881 -0.11874 1.04023 D49 -0.85181 0.00011 0.00000 -0.12778 -0.12823 -0.98004 D50 -1.21037 -0.00074 0.00000 -0.12165 -0.12163 -1.33200 D51 2.96517 -0.00054 0.00000 -0.13199 -0.13172 2.83345 D52 0.95439 -0.00113 0.00000 -0.14096 -0.14121 0.81317 D53 0.17807 -0.00063 0.00000 -0.00393 -0.00447 0.17359 D54 1.95122 0.00025 0.00000 0.01182 0.01183 1.96305 D55 -1.76922 0.00227 0.00000 0.05367 0.05283 -1.71639 D56 -1.61733 -0.00197 0.00000 -0.02489 -0.02547 -1.64280 D57 0.15583 -0.00109 0.00000 -0.00914 -0.00917 0.14666 D58 2.71857 0.00093 0.00000 0.03271 0.03183 2.75041 D59 1.97690 -0.00243 0.00000 -0.05450 -0.05419 1.92271 D60 -2.53313 -0.00155 0.00000 -0.03874 -0.03789 -2.57102 D61 0.02961 0.00047 0.00000 0.00310 0.00312 0.03273 D62 -1.27883 -0.00074 0.00000 -0.01976 -0.01989 -1.29872 D63 1.90570 -0.00255 0.00000 -0.08621 -0.08616 1.81954 D64 0.33509 0.00130 0.00000 0.05215 0.05179 0.38687 D65 -2.76357 -0.00051 0.00000 -0.01430 -0.01448 -2.77805 D66 3.05913 0.00146 0.00000 0.06410 0.06403 3.12316 D67 -0.03953 -0.00034 0.00000 -0.00235 -0.00224 -0.04177 D68 1.19475 -0.00252 0.00000 -0.04548 -0.04493 1.14982 D69 -1.95632 -0.00296 0.00000 -0.05955 -0.05873 -2.01504 D70 3.14017 0.00012 0.00000 0.01156 0.01119 -3.13182 D71 -0.01089 -0.00033 0.00000 -0.00251 -0.00260 -0.01350 D72 -0.53363 0.00188 0.00000 0.05167 0.05170 -0.48193 D73 2.59849 0.00143 0.00000 0.03760 0.03791 2.63639 D74 0.14468 -0.00035 0.00000 0.15234 0.15245 0.29713 D75 2.23284 0.00044 0.00000 0.17208 0.17178 2.40462 D76 -2.01819 0.00004 0.00000 0.17455 0.17488 -1.84331 D77 -1.92497 -0.00047 0.00000 0.17389 0.17427 -1.75070 D78 0.16319 0.00031 0.00000 0.19363 0.19360 0.35679 D79 2.19534 -0.00009 0.00000 0.19611 0.19670 2.39205 D80 2.34065 -0.00142 0.00000 0.15932 0.15919 2.49984 D81 -1.85437 -0.00063 0.00000 0.17906 0.17852 -1.67585 D82 0.17778 -0.00103 0.00000 0.18153 0.18163 0.35941 D83 -0.01364 0.00008 0.00000 0.00067 0.00076 -0.01288 D84 3.12046 -0.00028 0.00000 -0.01047 -0.01020 3.11026 D85 0.03224 0.00014 0.00000 0.00118 0.00111 0.03335 D86 -3.07560 -0.00122 0.00000 -0.05057 -0.05126 -3.12686 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.375516 0.001800 NO RMS Displacement 0.075242 0.001200 NO Predicted change in Energy=-2.450922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149039 0.594451 -0.601522 2 1 0 1.528258 1.055858 -1.524040 3 6 0 1.060355 -0.797068 -0.487573 4 1 0 1.406818 -1.450383 -1.302031 5 6 0 0.559414 1.366756 0.409357 6 1 0 0.441223 2.451991 0.266148 7 6 0 0.317652 -1.315663 0.573741 8 1 0 0.044934 -2.384621 0.601451 9 6 0 -1.556382 -0.562681 -0.254457 10 1 0 -1.445010 -1.147926 -1.169080 11 6 0 -1.445441 0.838937 -0.146691 12 1 0 -1.360754 1.545834 -0.975695 13 6 0 0.644364 0.855446 1.789475 14 1 0 1.719179 0.981749 2.109989 15 1 0 0.027231 1.463520 2.502755 16 6 0 0.284182 -0.614190 1.883961 17 1 0 1.006167 -1.129020 2.576620 18 1 0 -0.738390 -0.728043 2.341695 19 6 0 -2.179888 1.250551 1.075839 20 6 0 -2.406240 -1.012293 0.888218 21 8 0 -2.404809 2.319300 1.622787 22 8 0 -2.829827 -2.094472 1.265141 23 8 0 -2.741045 0.109473 1.685732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098973 0.000000 3 C 1.398990 2.174058 0.000000 4 H 2.176811 2.518983 1.100090 0.000000 5 C 1.402138 2.184798 2.395320 3.403412 0.000000 6 H 2.168942 2.517063 3.392315 4.315099 1.101005 7 C 2.391858 3.389744 1.395327 2.173236 2.698304 8 H 3.397214 4.307534 2.176552 2.520074 3.791361 9 C 2.962889 3.707629 2.637535 3.265881 2.939382 10 H 3.176018 3.717927 2.620002 2.870902 3.582291 11 C 2.645368 3.284361 3.011930 3.835515 2.146445 12 H 2.710017 2.981132 3.404294 4.091853 2.374338 13 C 2.457576 3.435231 2.844081 3.931360 1.474238 14 H 2.797741 3.639795 3.216453 4.201752 2.094143 15 H 3.413249 4.316752 3.888401 4.987031 2.162151 16 C 2.895932 3.993902 2.502012 3.479953 2.484825 17 H 3.618198 4.675648 3.082598 3.912509 3.335493 18 H 3.738169 4.823267 3.353357 4.289572 3.131519 19 C 3.784939 4.532948 4.139586 5.080725 2.821608 20 C 4.176237 5.057322 3.735827 4.419109 3.832008 21 O 4.533485 5.193055 5.115929 6.106846 3.341611 22 O 5.152292 6.057805 4.459684 4.995436 4.919290 23 O 4.538666 5.424503 4.471657 5.344590 3.755386 6 7 8 9 10 6 H 0.000000 7 C 3.782209 0.000000 8 H 4.864390 1.103546 0.000000 9 C 3.653724 2.182864 2.572208 0.000000 10 H 4.310123 2.484459 2.623762 1.091536 0.000000 11 C 2.516323 2.875729 3.629361 1.410125 2.234480 12 H 2.368631 3.661416 4.462267 2.237027 2.702007 13 C 2.216020 2.509674 3.502678 3.321449 4.139086 14 H 2.682263 3.098781 4.051078 4.324948 5.029901 15 H 2.480096 3.395482 4.292255 3.770350 4.740202 16 C 3.470367 1.486560 2.199204 2.821907 3.549090 17 H 4.298963 2.126126 2.530177 3.860362 4.476482 18 H 3.976431 2.141537 2.527112 2.726987 3.605711 19 C 2.994875 3.615973 4.288281 2.333722 3.366363 20 C 4.527281 2.758716 2.823787 1.493357 2.274826 21 O 3.155625 4.661035 5.401040 3.542554 4.553832 22 O 5.689295 3.315298 2.964612 2.505439 2.956196 23 O 4.198742 3.552909 3.893308 2.370559 3.377974 11 12 13 14 15 11 C 0.000000 12 H 1.092759 0.000000 13 C 2.848911 3.484723 0.000000 14 H 3.889450 4.396092 1.128677 0.000000 15 H 3.094904 3.746050 1.122219 1.802514 0.000000 16 C 3.037552 3.943241 1.516077 2.158085 2.183073 17 H 4.159286 5.037470 2.165319 2.276286 2.772189 18 H 3.024469 4.069758 2.173567 3.002787 2.327029 19 C 1.484392 2.228669 2.939690 4.042826 2.636819 20 C 2.328352 3.333350 3.688752 4.742153 3.828597 21 O 2.498582 2.905238 3.386459 4.362761 2.724247 22 O 3.537609 4.520105 4.587694 5.556110 4.727977 23 O 2.359763 3.324384 3.468174 4.564478 3.188154 16 17 18 19 20 16 C 0.000000 17 H 1.125206 0.000000 18 H 1.126116 1.805395 0.000000 19 C 3.194051 4.250370 2.755929 0.000000 20 C 2.896266 3.809048 2.230496 2.281863 0.000000 21 O 3.988013 4.943224 3.546841 1.221460 3.411613 22 O 3.503030 4.167364 2.720331 3.412834 1.221723 23 O 3.116886 4.045880 2.267674 1.410293 1.416503 21 22 23 21 O 0.000000 22 O 4.448587 0.000000 23 O 2.236147 2.245473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.372431 -0.301236 -0.746587 2 1 0 -3.035433 -0.623465 -1.561657 3 6 0 -2.181322 1.059125 -0.481881 4 1 0 -2.722627 1.824623 -1.057380 5 6 0 -1.546612 -1.214624 -0.075963 6 1 0 -1.533647 -2.269545 -0.390902 7 6 0 -1.127450 1.414940 0.360548 8 1 0 -0.803872 2.466598 0.444958 9 6 0 0.368155 0.770210 -1.092857 10 1 0 0.016964 1.480420 -1.843667 11 6 0 0.222132 -0.631436 -1.143045 12 1 0 -0.145029 -1.212618 -1.992482 13 6 0 -1.185080 -0.903774 1.319044 14 1 0 -2.118418 -1.064539 1.933003 15 1 0 -0.414200 -1.612582 1.722416 16 6 0 -0.737277 0.534204 1.492773 17 1 0 -1.189224 0.951978 2.434738 18 1 0 0.380159 0.572582 1.626933 19 6 0 1.268359 -1.219186 -0.269329 20 6 0 1.544978 1.045212 -0.215601 21 8 0 1.591746 -2.356786 0.036040 22 8 0 2.118105 2.058984 0.153721 23 8 0 2.045726 -0.181455 0.285418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269145 0.8939872 0.6829452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9126374461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999265 -0.013139 -0.012616 0.033728 Ang= -4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.464069690481E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 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 -0.001214061 -0.002804671 0.000784040 2 1 -0.000012698 0.000117445 0.000515729 3 6 -0.001562856 0.003531182 -0.001655811 4 1 -0.000042305 0.000604245 0.000351239 5 6 0.001870902 0.002620946 -0.016779912 6 1 0.000517982 0.001127906 0.001970219 7 6 0.000087217 -0.003900701 -0.003373287 8 1 0.000406957 0.000414605 -0.000752348 9 6 0.000685577 0.001037331 0.008851356 10 1 -0.001729672 -0.000647292 0.001411096 11 6 0.001696823 0.003534841 -0.003719491 12 1 0.000144938 -0.000663358 -0.002181351 13 6 0.003064875 -0.000527410 0.010923826 14 1 -0.000107217 0.000972636 0.001700305 15 1 -0.002148910 -0.000454836 -0.001371498 16 6 -0.001130498 -0.003470497 0.004334948 17 1 0.000039764 -0.000053514 -0.000025417 18 1 0.004346214 -0.000647263 0.004618623 19 6 -0.004371325 0.000986276 0.002780811 20 6 -0.000655399 -0.000590991 -0.003048817 21 8 0.000631736 -0.001787877 0.000152922 22 8 0.000144998 0.004356745 -0.000641472 23 8 -0.000663041 -0.003755747 -0.004845710 ------------------------------------------------------------------- Cartesian Forces: Max 0.016779912 RMS 0.003371291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012848844 RMS 0.001993435 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09623 -0.00017 0.00326 0.00808 0.00936 Eigenvalues --- 0.01018 0.01106 0.01468 0.01729 0.02029 Eigenvalues --- 0.02126 0.02555 0.02670 0.02841 0.03137 Eigenvalues --- 0.03189 0.03327 0.03589 0.03675 0.03795 Eigenvalues --- 0.03939 0.04028 0.04174 0.04436 0.05206 Eigenvalues --- 0.06083 0.06314 0.06653 0.07176 0.07705 Eigenvalues --- 0.08391 0.09436 0.09547 0.09823 0.10288 Eigenvalues --- 0.11343 0.12876 0.14463 0.14977 0.18882 Eigenvalues --- 0.21842 0.23943 0.26624 0.30184 0.30405 Eigenvalues --- 0.33730 0.34540 0.37727 0.38739 0.39887 Eigenvalues --- 0.40042 0.40079 0.40194 0.40607 0.40699 Eigenvalues --- 0.42105 0.43301 0.44286 0.47309 0.50270 Eigenvalues --- 0.65209 0.93823 0.95203 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 D16 1 -0.63329 -0.58517 0.13626 -0.13602 -0.12030 R3 D65 D7 D13 D44 1 0.12019 0.11342 0.10475 -0.10421 0.09250 RFO step: Lambda0=6.975404299D-06 Lambda=-4.98254351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08183268 RMS(Int)= 0.01182978 Iteration 2 RMS(Cart)= 0.01064617 RMS(Int)= 0.00116322 Iteration 3 RMS(Cart)= 0.00015972 RMS(Int)= 0.00115179 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00115179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07676 -0.00039 0.00000 0.00063 0.00063 2.07739 R2 2.64371 -0.00273 0.00000 -0.00546 -0.00484 2.63887 R3 2.64966 -0.00224 0.00000 -0.00708 -0.00703 2.64263 R4 2.07887 -0.00063 0.00000 -0.00109 -0.00109 2.07778 R5 2.63679 0.00138 0.00000 0.00029 0.00081 2.63760 R6 2.08060 0.00080 0.00000 0.00221 0.00221 2.08281 R7 4.05619 0.00180 0.00000 0.08156 0.08135 4.13755 R8 2.78591 0.01285 0.00000 0.00766 0.00728 2.79319 R9 2.08540 -0.00052 0.00000 -0.00140 -0.00140 2.08400 R10 4.12502 0.00325 0.00000 -0.04416 -0.04407 4.08095 R11 2.80919 0.00682 0.00000 0.00474 0.00477 2.81396 R12 2.06270 -0.00101 0.00000 0.00070 0.00070 2.06340 R13 2.66475 0.00188 0.00000 0.00127 0.00152 2.66627 R14 2.82204 -0.00477 0.00000 -0.00299 -0.00270 2.81934 R15 2.06502 0.00124 0.00000 -0.00055 -0.00055 2.06447 R16 2.80509 0.00296 0.00000 0.00737 0.00733 2.81242 R17 2.13289 0.00049 0.00000 -0.00244 -0.00244 2.13045 R18 2.12069 0.00006 0.00000 0.00231 0.00231 2.12300 R19 2.86497 0.00380 0.00000 0.01073 0.01030 2.87527 R20 2.12633 0.00003 0.00000 0.00136 0.00136 2.12770 R21 2.12805 -0.00200 0.00000 -0.00262 -0.00262 2.12543 R22 2.30822 -0.00161 0.00000 -0.00131 -0.00131 2.30692 R23 2.66507 -0.00075 0.00000 0.00184 0.00139 2.66646 R24 2.30872 -0.00411 0.00000 -0.00193 -0.00193 2.30679 R25 2.67680 -0.00490 0.00000 -0.01110 -0.01134 2.66546 A1 2.10349 0.00015 0.00000 -0.00505 -0.00397 2.09952 A2 2.11653 -0.00072 0.00000 -0.00882 -0.00789 2.10864 A3 2.05159 0.00057 0.00000 0.01442 0.01244 2.06403 A4 2.10649 -0.00150 0.00000 -0.00093 -0.00017 2.10632 A5 2.05486 0.00220 0.00000 0.00044 -0.00102 2.05384 A6 2.10603 -0.00061 0.00000 0.00167 0.00241 2.10844 A7 2.08780 0.00115 0.00000 -0.00647 -0.00596 2.08185 A8 1.64142 -0.00219 0.00000 -0.01637 -0.01516 1.62626 A9 2.04841 -0.00061 0.00000 0.03511 0.03252 2.08093 A10 1.67943 -0.00031 0.00000 0.02056 0.02042 1.69984 A11 2.05988 -0.00081 0.00000 -0.01305 -0.01161 2.04827 A12 1.78345 0.00318 0.00000 -0.04026 -0.04086 1.74258 A13 2.10675 -0.00008 0.00000 0.00034 0.00063 2.10738 A14 1.61099 -0.00439 0.00000 -0.00494 -0.00387 1.60711 A15 2.10249 0.00071 0.00000 -0.01154 -0.01348 2.08901 A16 1.70268 0.00042 0.00000 -0.01156 -0.01156 1.69112 A17 2.01462 -0.00079 0.00000 0.00224 0.00359 2.01821 A18 1.72369 0.00464 0.00000 0.04137 0.04020 1.76389 A19 1.61618 -0.00154 0.00000 -0.01568 -0.01507 1.60111 A20 1.81969 0.00095 0.00000 0.04423 0.04285 1.86254 A21 1.66535 0.00292 0.00000 0.01772 0.01769 1.68304 A22 2.20054 -0.00022 0.00000 -0.00119 -0.00102 2.19952 A23 2.13862 -0.00212 0.00000 -0.02258 -0.02300 2.11562 A24 1.86038 0.00144 0.00000 0.00471 0.00399 1.86437 A25 1.91527 -0.00105 0.00000 -0.03495 -0.03606 1.87921 A26 1.53586 -0.00133 0.00000 0.01002 0.01064 1.54650 A27 1.75239 0.00449 0.00000 0.01441 0.01448 1.76687 A28 2.20323 0.00094 0.00000 0.00945 0.00986 2.21309 A29 1.87511 -0.00279 0.00000 -0.00754 -0.00736 1.86774 A30 2.07575 0.00114 0.00000 0.00475 0.00422 2.07997 A31 1.85658 -0.00052 0.00000 0.01454 0.01624 1.87282 A32 1.95563 0.00058 0.00000 -0.01767 -0.01506 1.94057 A33 1.96152 -0.00021 0.00000 0.02050 0.01295 1.97447 A34 1.85725 0.00014 0.00000 -0.01204 -0.01307 1.84418 A35 1.89338 0.00059 0.00000 0.00619 0.00791 1.90129 A36 1.93370 -0.00053 0.00000 -0.01138 -0.00898 1.92472 A37 1.97920 -0.00291 0.00000 0.01545 0.00843 1.98763 A38 1.88832 0.00134 0.00000 -0.01839 -0.01619 1.87213 A39 1.90815 0.00253 0.00000 0.00438 0.00636 1.91451 A40 1.90652 0.00112 0.00000 -0.00624 -0.00419 1.90233 A41 1.91672 -0.00007 0.00000 0.00206 0.00405 1.92078 A42 1.86103 -0.00196 0.00000 0.00163 0.00061 1.86163 A43 2.34974 0.00126 0.00000 0.00148 0.00145 2.35118 A44 1.90570 -0.00107 0.00000 0.00093 0.00098 1.90669 A45 2.02755 -0.00020 0.00000 -0.00239 -0.00241 2.02514 A46 2.34629 0.00116 0.00000 0.00232 0.00192 2.34821 A47 1.90380 0.00089 0.00000 0.00161 0.00205 1.90585 A48 2.03289 -0.00202 0.00000 -0.00339 -0.00378 2.02911 A49 1.87887 0.00151 0.00000 0.00089 0.00070 1.87957 D1 0.04415 -0.00047 0.00000 -0.03947 -0.03961 0.00455 D2 -2.90856 -0.00096 0.00000 -0.04665 -0.04722 -2.95579 D3 3.02493 -0.00057 0.00000 -0.03642 -0.03626 2.98867 D4 0.07221 -0.00105 0.00000 -0.04361 -0.04388 0.02833 D5 0.03646 -0.00014 0.00000 0.00694 0.00675 0.04321 D6 1.77328 -0.00159 0.00000 0.02012 0.02060 1.79388 D7 -2.66067 0.00071 0.00000 -0.02744 -0.02858 -2.68926 D8 -2.94304 -0.00013 0.00000 0.00348 0.00299 -2.94005 D9 -1.20623 -0.00158 0.00000 0.01667 0.01684 -1.18938 D10 0.64301 0.00072 0.00000 -0.03090 -0.03234 0.61067 D11 2.92698 -0.00058 0.00000 0.01315 0.01369 2.94067 D12 1.17829 0.00163 0.00000 0.02967 0.02951 1.20780 D13 -0.59436 -0.00124 0.00000 -0.01391 -0.01281 -0.60718 D14 -0.02579 -0.00096 0.00000 0.00626 0.00636 -0.01944 D15 -1.77448 0.00125 0.00000 0.02279 0.02218 -1.75230 D16 2.73605 -0.00162 0.00000 -0.02080 -0.02015 2.71591 D17 0.88675 0.00064 0.00000 0.05009 0.05004 0.93679 D18 -1.34750 0.00043 0.00000 0.04377 0.04330 -1.30420 D19 2.85768 -0.00075 0.00000 0.03612 0.03579 2.89346 D20 2.98829 0.00140 0.00000 0.04377 0.04424 3.03253 D21 0.75403 0.00119 0.00000 0.03745 0.03750 0.79154 D22 -1.32397 0.00001 0.00000 0.02980 0.02999 -1.29399 D23 -1.19236 0.00126 0.00000 0.02628 0.02783 -1.16453 D24 2.85657 0.00105 0.00000 0.01995 0.02109 2.87766 D25 0.77857 -0.00014 0.00000 0.01231 0.01357 0.79214 D26 1.25620 0.00046 0.00000 0.20282 0.20292 1.45912 D27 -3.00422 0.00062 0.00000 0.18776 0.18886 -2.81536 D28 -0.81340 0.00019 0.00000 0.17468 0.17503 -0.63837 D29 -1.44819 0.00078 0.00000 0.16756 0.16708 -1.28111 D30 0.57457 0.00094 0.00000 0.15249 0.15302 0.72759 D31 2.76539 0.00051 0.00000 0.13942 0.13919 2.90459 D32 3.02126 -0.00048 0.00000 0.17201 0.17092 -3.09101 D33 -1.23916 -0.00032 0.00000 0.15695 0.15686 -1.08230 D34 0.95166 -0.00075 0.00000 0.14387 0.14304 1.09469 D35 1.05284 0.00028 0.00000 0.04890 0.04941 1.10225 D36 -1.18649 0.00082 0.00000 0.04437 0.04479 -1.14170 D37 -3.08308 -0.00174 0.00000 0.02588 0.02589 -3.05719 D38 -1.06584 0.00110 0.00000 0.05092 0.05084 -1.01500 D39 2.97801 0.00165 0.00000 0.04639 0.04623 3.02424 D40 1.08143 -0.00092 0.00000 0.02790 0.02733 1.10875 D41 -3.11318 0.00076 0.00000 0.04193 0.04072 -3.07246 D42 0.93068 0.00130 0.00000 0.03740 0.03610 0.96678 D43 -0.96591 -0.00126 0.00000 0.01891 0.01720 -0.94870 D44 0.37705 0.00040 0.00000 0.15190 0.15175 0.52879 D45 -1.74069 -0.00008 0.00000 0.16280 0.16306 -1.57763 D46 2.52221 0.00016 0.00000 0.16860 0.16785 2.69007 D47 -3.12521 -0.00011 0.00000 0.12600 0.12617 -2.99904 D48 1.04023 -0.00059 0.00000 0.13690 0.13749 1.17772 D49 -0.98004 -0.00035 0.00000 0.14271 0.14228 -0.83777 D50 -1.33200 0.00258 0.00000 0.13504 0.13530 -1.19670 D51 2.83345 0.00210 0.00000 0.14594 0.14661 2.98007 D52 0.81317 0.00234 0.00000 0.15174 0.15140 0.96458 D53 0.17359 0.00029 0.00000 -0.05983 -0.05985 0.11375 D54 1.96305 -0.00187 0.00000 -0.07033 -0.07052 1.89253 D55 -1.71639 -0.00307 0.00000 -0.05712 -0.05723 -1.77362 D56 -1.64280 0.00163 0.00000 -0.07472 -0.07470 -1.71750 D57 0.14666 -0.00053 0.00000 -0.08522 -0.08537 0.06129 D58 2.75041 -0.00173 0.00000 -0.07202 -0.07208 2.67833 D59 1.92271 0.00425 0.00000 -0.02364 -0.02356 1.89915 D60 -2.57102 0.00209 0.00000 -0.03414 -0.03423 -2.60525 D61 0.03273 0.00089 0.00000 -0.02094 -0.02094 0.01179 D62 -1.29872 0.00063 0.00000 0.03755 0.03688 -1.26184 D63 1.81954 0.00168 0.00000 0.06761 0.06675 1.88629 D64 0.38687 0.00034 0.00000 0.02651 0.02625 0.41312 D65 -2.77805 0.00139 0.00000 0.05658 0.05612 -2.72193 D66 3.12316 -0.00164 0.00000 -0.01624 -0.01576 3.10740 D67 -0.04177 -0.00059 0.00000 0.01382 0.01411 -0.02766 D68 1.14982 0.00005 0.00000 0.05530 0.05607 1.20589 D69 -2.01504 -0.00077 0.00000 0.05640 0.05734 -1.95770 D70 -3.13182 -0.00014 0.00000 0.02031 0.01991 -3.11192 D71 -0.01350 -0.00096 0.00000 0.02142 0.02118 0.00768 D72 -0.48193 -0.00119 0.00000 0.03446 0.03442 -0.44751 D73 2.63639 -0.00200 0.00000 0.03557 0.03569 2.67208 D74 0.29713 -0.00143 0.00000 -0.21909 -0.21929 0.07784 D75 2.40462 -0.00086 0.00000 -0.23674 -0.23735 2.16727 D76 -1.84331 -0.00261 0.00000 -0.23720 -0.23674 -2.08005 D77 -1.75070 -0.00104 0.00000 -0.25301 -0.25262 -2.00332 D78 0.35679 -0.00046 0.00000 -0.27066 -0.27068 0.08611 D79 2.39205 -0.00222 0.00000 -0.27112 -0.27007 2.12198 D80 2.49984 -0.00125 0.00000 -0.23571 -0.23644 2.26341 D81 -1.67585 -0.00067 0.00000 -0.25336 -0.25449 -1.93034 D82 0.35941 -0.00243 0.00000 -0.25383 -0.25389 0.10552 D83 -0.01288 0.00064 0.00000 -0.01239 -0.01210 -0.02498 D84 3.11026 0.00002 0.00000 -0.01147 -0.01105 3.09921 D85 0.03335 -0.00004 0.00000 -0.00066 -0.00098 0.03236 D86 -3.12686 0.00084 0.00000 0.02339 0.02282 -3.10403 Item Value Threshold Converged? Maximum Force 0.012849 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.400882 0.001800 NO RMS Displacement 0.086469 0.001200 NO Predicted change in Energy=-3.877004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166703 0.583357 -0.589388 2 1 0 1.573512 1.056439 -1.494472 3 6 0 1.034685 -0.805030 -0.518865 4 1 0 1.338639 -1.441113 -1.362633 5 6 0 0.596856 1.355176 0.428033 6 1 0 0.520472 2.446976 0.297941 7 6 0 0.309121 -1.333807 0.549821 8 1 0 0.011614 -2.395688 0.558717 9 6 0 -1.549428 -0.550362 -0.221957 10 1 0 -1.475681 -1.168132 -1.119273 11 6 0 -1.448742 0.856094 -0.172245 12 1 0 -1.336766 1.534590 -1.021124 13 6 0 0.588679 0.833710 1.811059 14 1 0 1.590066 1.078269 2.267584 15 1 0 -0.171222 1.368772 2.442235 16 6 0 0.367945 -0.670074 1.881498 17 1 0 1.218305 -1.139008 2.451326 18 1 0 -0.570446 -0.895471 2.459109 19 6 0 -2.218516 1.305937 1.019408 20 6 0 -2.397686 -0.963583 0.933708 21 8 0 -2.481996 2.391327 1.512140 22 8 0 -2.824186 -2.031098 1.344347 23 8 0 -2.760898 0.180228 1.674850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099307 0.000000 3 C 1.396431 2.169611 0.000000 4 H 2.173924 2.512033 1.099515 0.000000 5 C 1.398419 2.176953 2.398916 3.402345 0.000000 6 H 2.162879 2.501046 3.392217 4.306291 1.102174 7 C 2.389302 3.389852 1.395757 2.174604 2.707075 8 H 3.395156 4.309558 2.176706 2.522656 3.798495 9 C 2.966091 3.735486 2.613551 3.230404 2.942804 10 H 3.214139 3.793029 2.606582 2.837982 3.613398 11 C 2.662508 3.304912 3.007804 3.803114 2.189495 12 H 2.712674 2.987039 3.368956 4.016121 2.423044 13 C 2.481721 3.456305 2.883217 3.976126 1.478092 14 H 2.930267 3.762156 3.408748 4.425943 2.108813 15 H 3.405534 4.317327 3.866231 4.965094 2.155723 16 C 2.883468 3.978871 2.494895 3.472914 2.503317 17 H 3.495017 4.529401 2.994544 3.827796 3.271217 18 H 3.807619 4.902786 3.384222 4.306744 3.248581 19 C 3.817075 4.556459 4.172024 5.086625 2.877233 20 C 4.173454 5.074146 3.730453 4.411501 3.820946 21 O 4.582377 5.221952 5.168048 6.127737 3.424650 22 O 5.148000 6.077131 4.457094 5.000493 4.900001 23 O 4.551411 5.440538 4.493280 5.353620 3.769558 6 7 8 9 10 6 H 0.000000 7 C 3.795054 0.000000 8 H 4.876304 1.102805 0.000000 9 C 3.679513 2.159544 2.539987 0.000000 10 H 4.366020 2.449253 2.556285 1.091904 0.000000 11 C 2.574838 2.899505 3.638823 1.410931 2.234967 12 H 2.453919 3.661218 4.445347 2.242971 2.708069 13 C 2.212873 2.523293 3.511464 3.258883 4.105582 14 H 2.626192 3.226398 4.180922 4.325122 5.090768 15 H 2.497791 3.334052 4.213340 3.560962 4.563095 16 C 3.499560 1.489083 2.203285 2.848715 3.556915 17 H 4.240674 2.116668 2.572414 3.892723 4.472983 18 H 4.127070 2.147361 2.490167 2.875000 3.701164 19 C 3.053611 3.684795 4.346004 2.331204 3.353622 20 C 4.533405 2.758847 2.827767 1.491930 2.259793 21 O 3.239165 4.753211 5.481114 3.539818 4.539466 22 O 5.686374 3.306826 2.965114 2.504176 2.938128 23 O 4.219172 3.603194 3.945620 2.366284 3.358121 11 12 13 14 15 11 C 0.000000 12 H 1.092471 0.000000 13 C 2.843428 3.495688 0.000000 14 H 3.903394 4.426079 1.127386 0.000000 15 H 2.954726 3.657985 1.123443 1.793608 0.000000 16 C 3.138057 4.023904 1.521530 2.167797 2.182206 17 H 4.239893 5.072910 2.167484 2.255722 2.867024 18 H 3.280763 4.313290 2.180277 2.932600 2.299231 19 C 1.488270 2.234622 2.954667 4.014359 2.493953 20 C 2.331276 3.344815 3.594216 4.674457 3.559871 21 O 2.502340 2.909120 3.456091 4.344710 2.692651 22 O 3.539459 4.530122 4.480245 5.477787 4.450022 23 O 2.364383 3.336274 3.415444 4.482041 2.950922 16 17 18 19 20 16 C 0.000000 17 H 1.125928 0.000000 18 H 1.124729 1.805270 0.000000 19 C 3.367136 4.454199 3.104042 0.000000 20 C 2.938225 3.925471 2.381238 2.278195 0.000000 21 O 4.198900 5.199765 3.918394 1.220769 3.405453 22 O 3.511498 4.285202 2.758928 3.407085 1.220702 23 O 3.248904 4.263490 2.563254 1.411029 1.410503 21 22 23 21 O 0.000000 22 O 4.438816 0.000000 23 O 2.234551 2.236784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.353064 -0.492556 -0.722209 2 1 0 -3.001845 -0.922152 -1.498744 3 6 0 -2.237045 0.892583 -0.588235 4 1 0 -2.794140 1.569112 -1.252227 5 6 0 -1.487278 -1.304145 0.017598 6 1 0 -1.429028 -2.380485 -0.212375 7 6 0 -1.236450 1.380944 0.253461 8 1 0 -0.973778 2.452010 0.254614 9 6 0 0.322218 0.733248 -1.093638 10 1 0 -0.030967 1.405244 -1.878454 11 6 0 0.272536 -0.676483 -1.123884 12 1 0 -0.073610 -1.301535 -1.950314 13 6 0 -1.076466 -0.875600 1.371237 14 1 0 -1.889174 -1.193878 2.084821 15 1 0 -0.150520 -1.417197 1.705033 16 6 0 -0.878441 0.628497 1.487567 17 1 0 -1.529088 1.020612 2.318602 18 1 0 0.184678 0.856380 1.775429 19 6 0 1.374041 -1.169828 -0.253111 20 6 0 1.468492 1.106080 -0.214486 21 8 0 1.797327 -2.272770 0.054500 22 8 0 1.974517 2.161848 0.131070 23 8 0 2.062683 -0.067148 0.295408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197093 0.8825660 0.6767342 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6650600174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999236 0.021717 0.003225 -0.032336 Ang= 4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.496396979567E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 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 -0.000564424 0.001813180 0.001585760 2 1 -0.000324090 0.000228859 0.000011645 3 6 -0.001412951 0.000327601 0.000686907 4 1 0.000147087 0.000238246 0.000135637 5 6 0.001633654 0.000531863 -0.012132532 6 1 -0.000627939 0.000132952 0.001777866 7 6 0.001566832 -0.001457886 -0.001978013 8 1 0.000551411 -0.000075503 -0.000246157 9 6 -0.000969190 0.003360748 0.004915415 10 1 -0.000549262 -0.000387607 0.000399240 11 6 -0.000467561 -0.000091746 0.000202341 12 1 0.001311560 -0.001171385 -0.000815562 13 6 0.000209343 -0.001744722 0.007040280 14 1 0.000339417 0.000071156 -0.000028021 15 1 -0.001533112 -0.000084486 -0.001040214 16 6 -0.000993237 -0.001317308 0.001436680 17 1 -0.000289725 -0.000142516 0.000343974 18 1 0.000926124 0.000215117 0.001063701 19 6 -0.000518217 -0.000048020 0.000500480 20 6 -0.000521989 0.000362913 -0.001985978 21 8 0.000598499 -0.000567698 0.000386746 22 8 0.000383421 0.000603437 0.000202152 23 8 0.001104348 -0.000797194 -0.002462347 ------------------------------------------------------------------- Cartesian Forces: Max 0.012132532 RMS 0.002050086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006576047 RMS 0.000832697 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09667 -0.00024 0.00216 0.00802 0.00880 Eigenvalues --- 0.00974 0.01091 0.01474 0.01733 0.02033 Eigenvalues --- 0.02125 0.02561 0.02664 0.02976 0.03144 Eigenvalues --- 0.03228 0.03349 0.03607 0.03676 0.03846 Eigenvalues --- 0.03965 0.04032 0.04281 0.04476 0.05281 Eigenvalues --- 0.06025 0.06325 0.06648 0.07231 0.07860 Eigenvalues --- 0.08498 0.09498 0.09615 0.09862 0.10636 Eigenvalues --- 0.11430 0.13182 0.14494 0.15445 0.19083 Eigenvalues --- 0.22039 0.24526 0.26658 0.30364 0.30582 Eigenvalues --- 0.34043 0.34702 0.37810 0.38920 0.39890 Eigenvalues --- 0.40055 0.40084 0.40199 0.40612 0.40711 Eigenvalues --- 0.42200 0.43392 0.44440 0.47675 0.50545 Eigenvalues --- 0.65494 0.93829 0.95217 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 R3 1 -0.63110 -0.58635 0.13682 -0.13502 0.12039 D16 D65 D7 D13 D44 1 -0.11916 0.11226 0.10705 -0.10334 0.09217 RFO step: Lambda0=3.842112427D-06 Lambda=-2.85024846D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11823504 RMS(Int)= 0.00651974 Iteration 2 RMS(Cart)= 0.00741627 RMS(Int)= 0.00173245 Iteration 3 RMS(Cart)= 0.00004519 RMS(Int)= 0.00173198 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00173198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07739 -0.00003 0.00000 0.00065 0.00065 2.07803 R2 2.63887 0.00059 0.00000 0.00808 0.00757 2.64644 R3 2.64263 -0.00317 0.00000 -0.03792 -0.03830 2.60433 R4 2.07778 -0.00020 0.00000 0.00046 0.00046 2.07824 R5 2.63760 -0.00001 0.00000 -0.00685 -0.00698 2.63062 R6 2.08281 -0.00003 0.00000 -0.00298 -0.00298 2.07983 R7 4.13755 -0.00152 0.00000 -0.09494 -0.09433 4.04321 R8 2.79319 0.00658 0.00000 0.10312 0.10374 2.89693 R9 2.08400 -0.00008 0.00000 0.00109 0.00109 2.08509 R10 4.08095 0.00115 0.00000 0.02141 0.02088 4.10183 R11 2.81396 0.00206 0.00000 -0.00909 -0.00937 2.80459 R12 2.06340 -0.00015 0.00000 0.00191 0.00191 2.06531 R13 2.66627 -0.00163 0.00000 -0.00423 -0.00410 2.66218 R14 2.81934 -0.00270 0.00000 -0.02031 -0.02016 2.79918 R15 2.06447 0.00004 0.00000 -0.00310 -0.00310 2.06137 R16 2.81242 -0.00047 0.00000 -0.00697 -0.00706 2.80536 R17 2.13045 0.00031 0.00000 -0.00408 -0.00408 2.12637 R18 2.12300 0.00041 0.00000 -0.00193 -0.00193 2.12107 R19 2.87527 0.00056 0.00000 0.00645 0.00691 2.88219 R20 2.12770 0.00001 0.00000 -0.00066 -0.00066 2.12704 R21 2.12543 -0.00027 0.00000 -0.00113 -0.00113 2.12430 R22 2.30692 -0.00048 0.00000 -0.00234 -0.00234 2.30458 R23 2.66646 -0.00100 0.00000 -0.00308 -0.00324 2.66322 R24 2.30679 -0.00059 0.00000 -0.00049 -0.00049 2.30630 R25 2.66546 -0.00189 0.00000 -0.02062 -0.02064 2.64483 A1 2.09952 0.00043 0.00000 0.00456 0.00456 2.10408 A2 2.10864 -0.00023 0.00000 0.00651 0.00674 2.11538 A3 2.06403 -0.00024 0.00000 -0.01321 -0.01383 2.05020 A4 2.10632 -0.00076 0.00000 -0.01935 -0.01954 2.08678 A5 2.05384 0.00101 0.00000 0.02660 0.02614 2.07998 A6 2.10844 -0.00024 0.00000 -0.00713 -0.00678 2.10165 A7 2.08185 0.00063 0.00000 0.07547 0.07507 2.15692 A8 1.62626 0.00051 0.00000 -0.00372 -0.00434 1.62192 A9 2.08093 0.00007 0.00000 -0.01948 -0.01852 2.06242 A10 1.69984 -0.00006 0.00000 -0.02707 -0.02387 1.67598 A11 2.04827 -0.00060 0.00000 -0.05153 -0.05169 1.99658 A12 1.74258 -0.00068 0.00000 0.02357 0.02067 1.76326 A13 2.10738 0.00001 0.00000 -0.02417 -0.02586 2.08152 A14 1.60711 -0.00087 0.00000 0.04502 0.04308 1.65019 A15 2.08901 0.00065 0.00000 0.00146 0.00286 2.09188 A16 1.69112 0.00063 0.00000 0.02589 0.02972 1.72084 A17 2.01821 -0.00057 0.00000 0.00995 0.01016 2.02837 A18 1.76389 0.00006 0.00000 -0.04106 -0.04332 1.72057 A19 1.60111 -0.00001 0.00000 -0.03576 -0.03277 1.56834 A20 1.86254 0.00028 0.00000 0.01045 0.00206 1.86460 A21 1.68304 -0.00003 0.00000 0.07319 0.07688 1.75992 A22 2.19952 -0.00061 0.00000 -0.00416 -0.00316 2.19636 A23 2.11562 -0.00065 0.00000 -0.02046 -0.02117 2.09445 A24 1.86437 0.00112 0.00000 0.00552 0.00493 1.86930 A25 1.87921 0.00036 0.00000 0.01812 0.01111 1.89032 A26 1.54650 -0.00080 0.00000 -0.02671 -0.02217 1.52432 A27 1.76687 0.00036 0.00000 -0.07671 -0.07406 1.69281 A28 2.21309 -0.00019 0.00000 -0.00400 -0.00484 2.20825 A29 1.86774 -0.00056 0.00000 -0.00156 -0.00134 1.86640 A30 2.07997 0.00089 0.00000 0.04974 0.04693 2.12690 A31 1.87282 -0.00024 0.00000 -0.02099 -0.02085 1.85197 A32 1.94057 -0.00036 0.00000 -0.03465 -0.03429 1.90628 A33 1.97447 0.00007 0.00000 0.01525 0.01447 1.98894 A34 1.84418 0.00052 0.00000 0.03719 0.03674 1.88091 A35 1.90129 0.00004 0.00000 -0.00219 -0.00082 1.90047 A36 1.92472 0.00001 0.00000 0.00681 0.00606 1.93077 A37 1.98763 -0.00127 0.00000 -0.02400 -0.02551 1.96211 A38 1.87213 0.00068 0.00000 0.00087 0.00147 1.87360 A39 1.91451 0.00084 0.00000 0.02557 0.02584 1.94035 A40 1.90233 0.00025 0.00000 0.02325 0.02470 1.92703 A41 1.92078 0.00017 0.00000 -0.01448 -0.01473 1.90605 A42 1.86163 -0.00062 0.00000 -0.01002 -0.01024 1.85139 A43 2.35118 0.00066 0.00000 0.01312 0.01316 2.36434 A44 1.90669 -0.00079 0.00000 -0.01028 -0.01042 1.89627 A45 2.02514 0.00013 0.00000 -0.00283 -0.00272 2.02241 A46 2.34821 0.00061 0.00000 0.01257 0.01228 2.36049 A47 1.90585 -0.00060 0.00000 -0.00360 -0.00358 1.90227 A48 2.02911 0.00000 0.00000 -0.00877 -0.00913 2.01997 A49 1.87957 0.00083 0.00000 0.01089 0.01083 1.89040 D1 0.00455 -0.00012 0.00000 0.00630 0.00592 0.01046 D2 -2.95579 -0.00013 0.00000 0.00619 0.00770 -2.94809 D3 2.98867 -0.00040 0.00000 -0.00839 -0.01052 2.97815 D4 0.02833 -0.00041 0.00000 -0.00849 -0.00874 0.01959 D5 0.04321 -0.00032 0.00000 -0.01490 -0.01500 0.02821 D6 1.79388 0.00001 0.00000 -0.03644 -0.03403 1.75985 D7 -2.68926 -0.00047 0.00000 -0.01491 -0.01612 -2.70537 D8 -2.94005 -0.00009 0.00000 0.00006 0.00177 -2.93828 D9 -1.18938 0.00023 0.00000 -0.02148 -0.01725 -1.20664 D10 0.61067 -0.00024 0.00000 0.00005 0.00065 0.61132 D11 2.94067 -0.00031 0.00000 0.00350 0.00071 2.94138 D12 1.20780 -0.00052 0.00000 -0.05098 -0.05542 1.15238 D13 -0.60718 -0.00018 0.00000 -0.03026 -0.03127 -0.63845 D14 -0.01944 -0.00027 0.00000 0.00473 0.00386 -0.01558 D15 -1.75230 -0.00047 0.00000 -0.04975 -0.05227 -1.80457 D16 2.71591 -0.00014 0.00000 -0.02904 -0.02813 2.68778 D17 0.93679 0.00007 0.00000 0.17119 0.17125 1.10805 D18 -1.30420 0.00050 0.00000 0.18180 0.18265 -1.12155 D19 2.89346 -0.00027 0.00000 0.14312 0.14265 3.03611 D20 3.03253 0.00080 0.00000 0.24356 0.24352 -3.00713 D21 0.79154 0.00123 0.00000 0.25418 0.25492 1.04645 D22 -1.29399 0.00046 0.00000 0.21549 0.21492 -1.07907 D23 -1.16453 -0.00001 0.00000 0.18817 0.18793 -0.97660 D24 2.87766 0.00042 0.00000 0.19879 0.19932 3.07699 D25 0.79214 -0.00035 0.00000 0.16011 0.15932 0.95147 D26 1.45912 0.00012 0.00000 0.00045 0.00093 1.46005 D27 -2.81536 0.00041 0.00000 0.01462 0.01540 -2.79997 D28 -0.63837 0.00019 0.00000 0.00807 0.00740 -0.63097 D29 -1.28111 -0.00031 0.00000 -0.02884 -0.02898 -1.31010 D30 0.72759 -0.00001 0.00000 -0.01467 -0.01452 0.71307 D31 2.90459 -0.00024 0.00000 -0.02121 -0.02252 2.88207 D32 -3.09101 0.00033 0.00000 0.00489 0.00281 -3.08820 D33 -1.08230 0.00063 0.00000 0.01906 0.01727 -1.06503 D34 1.09469 0.00040 0.00000 0.01252 0.00927 1.10396 D35 1.10225 0.00035 0.00000 0.18492 0.18500 1.28725 D36 -1.14170 0.00094 0.00000 0.20111 0.20079 -0.94091 D37 -3.05719 -0.00031 0.00000 0.16652 0.16567 -2.89152 D38 -1.01500 0.00041 0.00000 0.19906 0.19864 -0.81636 D39 3.02424 0.00099 0.00000 0.21525 0.21443 -3.04451 D40 1.10875 -0.00025 0.00000 0.18066 0.17931 1.28806 D41 -3.07246 0.00081 0.00000 0.19112 0.19072 -2.88174 D42 0.96678 0.00140 0.00000 0.20731 0.20651 1.17329 D43 -0.94870 0.00015 0.00000 0.17272 0.17138 -0.77732 D44 0.52879 -0.00046 0.00000 0.02982 0.03010 0.55890 D45 -1.57763 -0.00045 0.00000 0.01491 0.01402 -1.56361 D46 2.69007 -0.00052 0.00000 0.01310 0.01184 2.70191 D47 -2.99904 -0.00022 0.00000 -0.00989 -0.00900 -3.00804 D48 1.17772 -0.00022 0.00000 -0.02480 -0.02509 1.15263 D49 -0.83777 -0.00028 0.00000 -0.02661 -0.02727 -0.86503 D50 -1.19670 0.00036 0.00000 0.00094 0.00472 -1.19198 D51 2.98007 0.00036 0.00000 -0.01396 -0.01137 2.96870 D52 0.96458 0.00029 0.00000 -0.01578 -0.01354 0.95103 D53 0.11375 0.00036 0.00000 -0.19223 -0.19357 -0.07982 D54 1.89253 -0.00050 0.00000 -0.21486 -0.21635 1.67617 D55 -1.77362 0.00004 0.00000 -0.11237 -0.11398 -1.88760 D56 -1.71750 0.00044 0.00000 -0.15108 -0.15021 -1.86771 D57 0.06129 -0.00042 0.00000 -0.17371 -0.17300 -0.11171 D58 2.67833 0.00012 0.00000 -0.07122 -0.07063 2.60770 D59 1.89915 0.00084 0.00000 -0.10505 -0.10495 1.79420 D60 -2.60525 -0.00001 0.00000 -0.12769 -0.12774 -2.73299 D61 0.01179 0.00052 0.00000 -0.02520 -0.02536 -0.01358 D62 -1.26184 0.00041 0.00000 0.11265 0.10883 -1.15301 D63 1.88629 0.00008 0.00000 0.07180 0.06712 1.95341 D64 0.41312 0.00027 0.00000 0.11221 0.11251 0.52563 D65 -2.72193 -0.00006 0.00000 0.07136 0.07080 -2.65113 D66 3.10740 -0.00013 0.00000 0.07378 0.07577 -3.10002 D67 -0.02766 -0.00047 0.00000 0.03293 0.03407 0.00641 D68 1.20589 -0.00068 0.00000 0.02209 0.02510 1.23099 D69 -1.95770 -0.00077 0.00000 0.02211 0.02630 -1.93140 D70 -3.11192 -0.00032 0.00000 0.00972 0.00755 -3.10437 D71 0.00768 -0.00041 0.00000 0.00974 0.00875 0.01643 D72 -0.44751 -0.00017 0.00000 0.08540 0.08660 -0.36091 D73 2.67208 -0.00026 0.00000 0.08542 0.08780 2.75988 D74 0.07784 -0.00027 0.00000 -0.02763 -0.02754 0.05029 D75 2.16727 -0.00006 0.00000 -0.02568 -0.02521 2.14206 D76 -2.08005 -0.00057 0.00000 -0.03249 -0.03185 -2.11190 D77 -2.00332 -0.00004 0.00000 -0.00937 -0.00984 -2.01316 D78 0.08611 0.00017 0.00000 -0.00743 -0.00750 0.07861 D79 2.12198 -0.00034 0.00000 -0.01423 -0.01414 2.10784 D80 2.26341 -0.00070 0.00000 -0.05664 -0.05733 2.20607 D81 -1.93034 -0.00048 0.00000 -0.05469 -0.05500 -1.98534 D82 0.10552 -0.00100 0.00000 -0.06150 -0.06164 0.04388 D83 -0.02498 0.00011 0.00000 0.01082 0.01254 -0.01244 D84 3.09921 0.00005 0.00000 0.01109 0.01372 3.11293 D85 0.03236 0.00021 0.00000 -0.02657 -0.02838 0.00398 D86 -3.10403 -0.00006 0.00000 -0.05912 -0.06106 3.11809 Item Value Threshold Converged? Maximum Force 0.006576 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.537991 0.001800 NO RMS Displacement 0.120398 0.001200 NO Predicted change in Energy=-2.883381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145280 0.658976 -0.571176 2 1 0 1.538958 1.176140 -1.458185 3 6 0 1.067834 -0.738922 -0.537984 4 1 0 1.413485 -1.322224 -1.403864 5 6 0 0.523971 1.354313 0.443605 6 1 0 0.360092 2.442473 0.424420 7 6 0 0.357855 -1.355018 0.488756 8 1 0 0.132517 -2.432792 0.417465 9 6 0 -1.567922 -0.578388 -0.143464 10 1 0 -1.572778 -1.280048 -0.981387 11 6 0 -1.432023 0.820498 -0.239709 12 1 0 -1.216399 1.391124 -1.144036 13 6 0 0.522381 0.738414 1.847428 14 1 0 1.506741 1.021110 2.313531 15 1 0 -0.293368 1.210331 2.457079 16 6 0 0.389783 -0.780969 1.856995 17 1 0 1.260467 -1.247600 2.396527 18 1 0 -0.527680 -1.068492 2.439459 19 6 0 -2.186618 1.407470 0.896024 20 6 0 -2.387923 -0.854707 1.058780 21 8 0 -2.436197 2.536765 1.282880 22 8 0 -2.778478 -1.860565 1.629039 23 8 0 -2.738949 0.359618 1.659634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099649 0.000000 3 C 1.400435 2.176279 0.000000 4 H 2.165747 2.502103 1.099757 0.000000 5 C 1.378150 2.163042 2.375065 3.371681 0.000000 6 H 2.188285 2.556859 3.398293 4.315693 1.100598 7 C 2.408249 3.404753 1.392063 2.167358 2.714794 8 H 3.400313 4.303549 2.157985 2.488269 3.807372 9 C 3.012553 3.802573 2.669949 3.321249 2.907920 10 H 3.363915 3.992880 2.731713 3.016295 3.656066 11 C 2.603545 3.230772 2.961426 3.747457 2.139576 12 H 2.538057 2.781528 3.181527 3.787619 2.356023 13 C 2.498791 3.485988 2.858362 3.951101 1.532987 14 H 2.929732 3.775038 3.379569 4.395331 2.138570 15 H 3.397650 4.322948 3.823985 4.922811 2.177809 16 C 2.922367 4.017624 2.489467 3.460365 2.564197 17 H 3.529243 4.561894 2.984495 3.804202 3.335607 18 H 3.853162 4.949848 3.394031 4.313193 3.310496 19 C 3.716781 4.413131 4.153894 5.069661 2.748600 20 C 4.175106 5.087224 3.808585 4.553449 3.706391 21 O 4.448662 5.016632 5.130683 6.077043 3.296236 22 O 5.156055 6.114964 4.555018 5.202006 4.758872 23 O 4.489249 5.356117 4.530774 5.427368 3.621435 6 7 8 9 10 6 H 0.000000 7 C 3.798037 0.000000 8 H 4.880579 1.103384 0.000000 9 C 3.628407 2.170593 2.577780 0.000000 10 H 4.423736 2.427815 2.488702 1.092916 0.000000 11 C 2.506700 2.909845 3.669273 1.408764 2.232083 12 H 2.459819 3.561683 4.345135 2.236894 2.699745 13 C 2.226006 2.501103 3.500477 3.172851 4.057841 14 H 2.627511 3.208695 4.172889 4.248385 5.063127 15 H 2.465134 3.298394 4.196874 3.403943 4.434177 16 C 3.527567 1.484126 2.206118 2.806330 3.486709 17 H 4.279780 2.113252 2.567808 3.859945 4.408926 18 H 4.144321 2.161368 2.526981 2.827330 3.583179 19 C 2.789153 3.777771 4.511654 2.325285 3.335300 20 C 4.338824 2.848603 3.042081 1.481264 2.237780 21 O 2.926615 4.856268 5.660719 3.534479 4.521113 22 O 5.460574 3.375264 3.204567 2.500238 2.933435 23 O 3.932950 3.728422 4.193550 2.345703 3.320158 11 12 13 14 15 11 C 0.000000 12 H 1.090832 0.000000 13 C 2.860519 3.521113 0.000000 14 H 3.898155 4.416692 1.125226 0.000000 15 H 2.953163 3.721922 1.122420 1.815710 0.000000 16 C 3.206220 4.037821 1.525188 2.168757 2.189080 17 H 4.298403 5.062935 2.188728 2.283546 2.908520 18 H 3.400597 4.400623 2.172105 2.919103 2.290906 19 C 1.484533 2.259079 2.948131 3.974859 2.461738 20 C 2.325109 3.356878 3.410259 4.501277 3.256806 21 O 2.504439 2.947935 3.507985 4.348128 2.780268 22 O 3.534581 4.550112 4.206906 5.209192 4.036314 23 O 2.351164 3.353018 3.288621 4.346382 2.709336 16 17 18 19 20 16 C 0.000000 17 H 1.125579 0.000000 18 H 1.124131 1.797607 0.000000 19 C 3.514339 4.602531 3.356286 0.000000 20 C 2.891062 3.905724 2.326474 2.276940 0.000000 21 O 4.395809 5.406195 4.240047 1.219531 3.399211 22 O 3.354903 4.156662 2.519971 3.401127 1.220442 23 O 3.335994 4.372812 2.745422 1.409313 1.399582 21 22 23 21 O 0.000000 22 O 4.424195 0.000000 23 O 2.230151 2.220746 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.262808 -0.842154 -0.587904 2 1 0 -2.849039 -1.479498 -1.265659 3 6 0 -2.343698 0.553226 -0.675022 4 1 0 -3.007367 1.012694 -1.421947 5 6 0 -1.279701 -1.372748 0.219107 6 1 0 -1.003238 -2.438055 0.221524 7 6 0 -1.427333 1.331214 0.027011 8 1 0 -1.363593 2.412222 -0.184689 9 6 0 0.283784 0.671716 -1.134288 10 1 0 -0.054510 1.282892 -1.974816 11 6 0 0.290060 -0.736273 -1.088003 12 1 0 -0.127334 -1.412271 -1.835481 13 6 0 -0.914254 -0.620848 1.504076 14 1 0 -1.664603 -0.942757 2.278341 15 1 0 0.100078 -0.953376 1.851035 16 6 0 -0.964742 0.897495 1.368848 17 1 0 -1.673096 1.335681 2.125919 18 1 0 0.047842 1.323860 1.606667 19 6 0 1.423741 -1.135281 -0.216568 20 6 0 1.398391 1.140668 -0.278788 21 8 0 1.912067 -2.192681 0.144955 22 8 0 1.825808 2.230000 0.067837 23 8 0 2.058903 0.029745 0.258245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228335 0.8921810 0.6819599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6085826715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997775 0.056077 -0.004614 -0.035756 Ang= 7.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.471947644112E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9990 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 0.006777796 -0.010923186 -0.009437578 2 1 0.000503508 -0.000552418 -0.000367177 3 6 0.001160665 0.002357753 -0.006422449 4 1 0.000131752 -0.000455484 -0.000220508 5 6 -0.006554025 -0.003850665 0.040440369 6 1 0.002683541 0.000362314 -0.001153410 7 6 0.000564735 -0.003789173 -0.001672870 8 1 -0.001395535 0.000402846 0.000807286 9 6 0.003754651 -0.003187501 -0.008092329 10 1 0.001387619 -0.000072444 -0.000272213 11 6 0.002834594 0.001473671 0.000553481 12 1 -0.004929266 0.000524671 -0.002458646 13 6 0.002492604 0.008719892 -0.020557259 14 1 -0.001653282 0.000723768 0.000238848 15 1 0.000814949 -0.000978219 -0.000359518 16 6 -0.001413307 0.007818253 0.000812988 17 1 0.000607425 0.001906025 0.000310142 18 1 0.000981976 -0.001560707 0.000463145 19 6 -0.003339316 0.000547417 -0.000961429 20 6 0.000231462 -0.005579080 0.001652422 21 8 0.000872839 0.002223294 0.000423729 22 8 -0.002174699 -0.003595246 -0.000464105 23 8 -0.004340688 0.007484219 0.006737082 ------------------------------------------------------------------- Cartesian Forces: Max 0.040440369 RMS 0.006516560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023055434 RMS 0.002853254 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 --- -0.09756 -0.00134 0.00302 0.00804 0.00970 Eigenvalues --- 0.01049 0.01103 0.01472 0.01739 0.02038 Eigenvalues --- 0.02134 0.02589 0.02663 0.03009 0.03145 Eigenvalues --- 0.03259 0.03361 0.03623 0.03693 0.03861 Eigenvalues --- 0.03992 0.04004 0.04349 0.04494 0.05351 Eigenvalues --- 0.06090 0.06360 0.06664 0.07257 0.07934 Eigenvalues --- 0.08611 0.09492 0.09642 0.09875 0.10728 Eigenvalues --- 0.11498 0.13291 0.14503 0.15587 0.19236 Eigenvalues --- 0.22074 0.25247 0.26661 0.30350 0.30747 Eigenvalues --- 0.34198 0.34924 0.37895 0.38973 0.39891 Eigenvalues --- 0.40068 0.40092 0.40205 0.40616 0.40712 Eigenvalues --- 0.42266 0.43434 0.44497 0.47790 0.50798 Eigenvalues --- 0.65915 0.93826 0.95247 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.62946 -0.58778 -0.13609 0.13549 -0.12026 R3 D65 D7 D13 D44 1 0.11695 0.11024 0.10674 -0.10360 0.09146 RFO step: Lambda0=1.825197300D-06 Lambda=-7.36203884D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.11254814 RMS(Int)= 0.00501597 Iteration 2 RMS(Cart)= 0.00629629 RMS(Int)= 0.00168828 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00168825 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 0.00022 0.00000 -0.00133 -0.00133 2.07670 R2 2.64644 -0.00477 0.00000 -0.01900 -0.01697 2.62947 R3 2.60433 0.01626 0.00000 0.06197 0.06331 2.66764 R4 2.07824 0.00046 0.00000 -0.00142 -0.00142 2.07682 R5 2.63062 0.00200 0.00000 0.01805 0.01858 2.64920 R6 2.07983 -0.00002 0.00000 0.00694 0.00694 2.08677 R7 4.04321 0.00548 0.00000 0.01866 0.01729 4.06050 R8 2.89693 -0.02306 0.00000 -0.13922 -0.13942 2.75750 R9 2.08509 -0.00016 0.00000 -0.00452 -0.00452 2.08058 R10 4.10183 0.00050 0.00000 -0.01344 -0.01317 4.08866 R11 2.80459 0.00409 0.00000 0.01196 0.01193 2.81652 R12 2.06531 0.00025 0.00000 0.00141 0.00141 2.06672 R13 2.66218 0.00335 0.00000 0.00866 0.00737 2.66955 R14 2.79918 0.00751 0.00000 0.02927 0.02917 2.82835 R15 2.06137 0.00134 0.00000 0.00566 0.00566 2.06703 R16 2.80536 0.00404 0.00000 0.00750 0.00777 2.81313 R17 2.12637 -0.00117 0.00000 0.00229 0.00229 2.12866 R18 2.12107 -0.00120 0.00000 0.00618 0.00618 2.12724 R19 2.88219 -0.00162 0.00000 -0.00982 -0.01016 2.87202 R20 2.12704 -0.00017 0.00000 0.00120 0.00120 2.12823 R21 2.12430 -0.00016 0.00000 -0.00035 -0.00035 2.12395 R22 2.30458 0.00201 0.00000 0.00463 0.00463 2.30921 R23 2.66322 0.00231 0.00000 -0.01427 -0.01437 2.64885 R24 2.30630 0.00344 0.00000 0.00018 0.00018 2.30648 R25 2.64483 0.00984 0.00000 0.05167 0.05133 2.69616 A1 2.10408 -0.00110 0.00000 0.00600 0.00606 2.11014 A2 2.11538 0.00067 0.00000 -0.00543 -0.00513 2.11025 A3 2.05020 0.00048 0.00000 -0.00010 -0.00057 2.04962 A4 2.08678 0.00207 0.00000 0.02836 0.02886 2.11564 A5 2.07998 -0.00298 0.00000 -0.02808 -0.02940 2.05058 A6 2.10165 0.00108 0.00000 0.00338 0.00389 2.10554 A7 2.15692 -0.00121 0.00000 -0.05592 -0.05559 2.10133 A8 1.62192 -0.00171 0.00000 -0.01963 -0.02216 1.59976 A9 2.06242 0.00115 0.00000 0.04129 0.04130 2.10372 A10 1.67598 0.00022 0.00000 -0.00432 -0.00259 1.67338 A11 1.99658 -0.00029 0.00000 0.01497 0.01495 2.01153 A12 1.76326 0.00252 0.00000 0.02191 0.02070 1.78396 A13 2.08152 -0.00072 0.00000 0.02618 0.02661 2.10813 A14 1.65019 0.00264 0.00000 0.05196 0.05021 1.70041 A15 2.09188 -0.00138 0.00000 -0.01792 -0.01779 2.07409 A16 1.72084 -0.00079 0.00000 -0.00428 -0.00348 1.71736 A17 2.02837 0.00215 0.00000 -0.01029 -0.01057 2.01780 A18 1.72057 -0.00210 0.00000 -0.04369 -0.04477 1.67581 A19 1.56834 -0.00134 0.00000 -0.05802 -0.05331 1.51503 A20 1.86460 -0.00039 0.00000 0.01670 0.00961 1.87422 A21 1.75992 0.00258 0.00000 0.10426 0.10598 1.86590 A22 2.19636 0.00187 0.00000 0.01807 0.01665 2.21301 A23 2.09445 -0.00010 0.00000 -0.02464 -0.02466 2.06979 A24 1.86930 -0.00200 0.00000 -0.02005 -0.01942 1.84988 A25 1.89032 -0.00160 0.00000 -0.04362 -0.05087 1.83945 A26 1.52432 0.00295 0.00000 0.11071 0.11317 1.63750 A27 1.69281 -0.00051 0.00000 -0.05435 -0.05046 1.64235 A28 2.20825 -0.00092 0.00000 -0.04358 -0.04318 2.16507 A29 1.86640 0.00186 0.00000 0.01567 0.01547 1.88187 A30 2.12690 -0.00155 0.00000 0.01701 0.01703 2.14393 A31 1.85197 -0.00015 0.00000 0.02008 0.02042 1.87240 A32 1.90628 -0.00051 0.00000 0.02275 0.02391 1.93020 A33 1.98894 0.00152 0.00000 -0.00733 -0.00982 1.97913 A34 1.88091 -0.00014 0.00000 -0.02585 -0.02650 1.85441 A35 1.90047 -0.00040 0.00000 -0.00071 0.00115 1.90162 A36 1.93077 -0.00039 0.00000 -0.00940 -0.00975 1.92102 A37 1.96211 0.00141 0.00000 0.01686 0.01409 1.97621 A38 1.87360 0.00024 0.00000 0.00442 0.00561 1.87921 A39 1.94035 -0.00052 0.00000 -0.01756 -0.01734 1.92300 A40 1.92703 -0.00141 0.00000 -0.03028 -0.02875 1.89829 A41 1.90605 0.00014 0.00000 0.02601 0.02632 1.93237 A42 1.85139 0.00003 0.00000 -0.00171 -0.00197 1.84942 A43 2.36434 -0.00201 0.00000 -0.01754 -0.01821 2.34614 A44 1.89627 0.00180 0.00000 0.01190 0.01179 1.90806 A45 2.02241 0.00022 0.00000 0.00664 0.00580 2.02821 A46 2.36049 -0.00185 0.00000 -0.01311 -0.01352 2.34697 A47 1.90227 0.00059 0.00000 0.00653 0.00605 1.90832 A48 2.01997 0.00128 0.00000 0.00810 0.00774 2.02771 A49 1.89040 -0.00225 0.00000 -0.01433 -0.01433 1.87607 D1 0.01046 0.00091 0.00000 -0.01077 -0.01048 -0.00001 D2 -2.94809 -0.00024 0.00000 -0.03349 -0.03263 -2.98072 D3 2.97815 0.00130 0.00000 -0.00829 -0.00867 2.96947 D4 0.01959 0.00014 0.00000 -0.03102 -0.03083 -0.01123 D5 0.02821 0.00042 0.00000 0.01887 0.01837 0.04658 D6 1.75985 -0.00068 0.00000 -0.00865 -0.00629 1.75356 D7 -2.70537 0.00146 0.00000 0.01321 0.01247 -2.69290 D8 -2.93828 0.00022 0.00000 0.01517 0.01539 -2.92290 D9 -1.20664 -0.00087 0.00000 -0.01235 -0.00927 -1.21591 D10 0.61132 0.00127 0.00000 0.00951 0.00949 0.62081 D11 2.94138 0.00198 0.00000 0.01696 0.01675 2.95813 D12 1.15238 0.00149 0.00000 -0.01418 -0.01679 1.13560 D13 -0.63845 0.00264 0.00000 0.00931 0.00961 -0.62884 D14 -0.01558 0.00071 0.00000 -0.00860 -0.00797 -0.02355 D15 -1.80457 0.00022 0.00000 -0.03974 -0.04152 -1.84609 D16 2.68778 0.00137 0.00000 -0.01625 -0.01512 2.67266 D17 1.10805 0.00036 0.00000 0.16723 0.16456 1.27260 D18 -1.12155 0.00053 0.00000 0.18020 0.17933 -0.94222 D19 3.03611 0.00177 0.00000 0.15143 0.15210 -3.09498 D20 -3.00713 -0.00111 0.00000 0.10674 0.10470 -2.90244 D21 1.04645 -0.00094 0.00000 0.11970 0.11947 1.16592 D22 -1.07907 0.00029 0.00000 0.09094 0.09224 -0.98683 D23 -0.97660 -0.00082 0.00000 0.12586 0.12416 -0.85244 D24 3.07699 -0.00065 0.00000 0.13882 0.13893 -3.06727 D25 0.95147 0.00058 0.00000 0.11006 0.11170 1.06317 D26 1.46005 0.00059 0.00000 0.09218 0.09267 1.55272 D27 -2.79997 0.00009 0.00000 0.08376 0.08473 -2.71524 D28 -0.63097 0.00029 0.00000 0.08376 0.08323 -0.54774 D29 -1.31010 0.00179 0.00000 0.10418 0.10372 -1.20638 D30 0.71307 0.00130 0.00000 0.09577 0.09578 0.80885 D31 2.88207 0.00149 0.00000 0.09576 0.09428 2.97635 D32 -3.08820 0.00036 0.00000 0.09363 0.09132 -2.99688 D33 -1.06503 -0.00013 0.00000 0.08521 0.08338 -0.98165 D34 1.10396 0.00006 0.00000 0.08521 0.08188 1.18584 D35 1.28725 -0.00101 0.00000 0.14910 0.15090 1.43814 D36 -0.94091 -0.00240 0.00000 0.14799 0.15076 -0.79015 D37 -2.89152 -0.00112 0.00000 0.12255 0.12246 -2.76906 D38 -0.81636 -0.00071 0.00000 0.11142 0.11206 -0.70429 D39 -3.04451 -0.00211 0.00000 0.11031 0.11193 -2.93259 D40 1.28806 -0.00083 0.00000 0.08487 0.08363 1.37169 D41 -2.88174 -0.00222 0.00000 0.13430 0.13436 -2.74738 D42 1.17329 -0.00362 0.00000 0.13318 0.13422 1.30751 D43 -0.77732 -0.00233 0.00000 0.10774 0.10593 -0.67139 D44 0.55890 0.00081 0.00000 0.09471 0.09498 0.65388 D45 -1.56361 0.00154 0.00000 0.11903 0.11835 -1.44526 D46 2.70191 0.00164 0.00000 0.12786 0.12668 2.82859 D47 -3.00804 0.00078 0.00000 0.09626 0.09743 -2.91062 D48 1.15263 0.00151 0.00000 0.12057 0.12080 1.27343 D49 -0.86503 0.00161 0.00000 0.12940 0.12912 -0.73591 D50 -1.19198 -0.00067 0.00000 0.06464 0.06718 -1.12480 D51 2.96870 0.00006 0.00000 0.08895 0.09055 3.05924 D52 0.95103 0.00016 0.00000 0.09778 0.09887 1.04991 D53 -0.07982 -0.00230 0.00000 -0.19561 -0.19308 -0.27291 D54 1.67617 -0.00011 0.00000 -0.10442 -0.10543 1.57074 D55 -1.88760 -0.00187 0.00000 -0.12384 -0.12329 -2.01089 D56 -1.86771 -0.00109 0.00000 -0.14099 -0.13795 -2.00566 D57 -0.11171 0.00110 0.00000 -0.04979 -0.05030 -0.16201 D58 2.60770 -0.00067 0.00000 -0.06921 -0.06816 2.53954 D59 1.79420 -0.00039 0.00000 -0.07965 -0.07742 1.71678 D60 -2.73299 0.00180 0.00000 0.01154 0.01023 -2.72276 D61 -0.01358 0.00004 0.00000 -0.00788 -0.00763 -0.02121 D62 -1.15301 -0.00094 0.00000 -0.00811 -0.01176 -1.16477 D63 1.95341 -0.00001 0.00000 0.05034 0.04545 1.99886 D64 0.52563 -0.00100 0.00000 -0.02029 -0.02012 0.50551 D65 -2.65113 -0.00007 0.00000 0.03816 0.03709 -2.61404 D66 -3.10002 -0.00091 0.00000 -0.06223 -0.06016 3.12301 D67 0.00641 0.00002 0.00000 -0.00377 -0.00296 0.00345 D68 1.23099 0.00105 0.00000 0.01493 0.01970 1.25069 D69 -1.93140 0.00140 0.00000 0.08065 0.08599 -1.84541 D70 -3.10437 -0.00039 0.00000 -0.04846 -0.04994 3.12888 D71 0.01643 -0.00005 0.00000 0.01725 0.01636 0.03278 D72 -0.36091 -0.00192 0.00000 -0.08467 -0.08532 -0.44623 D73 2.75988 -0.00158 0.00000 -0.01895 -0.01903 2.74085 D74 0.05029 0.00038 0.00000 -0.12224 -0.12268 -0.07239 D75 2.14206 0.00065 0.00000 -0.12627 -0.12620 2.01586 D76 -2.11190 -0.00004 0.00000 -0.13041 -0.13011 -2.24200 D77 -2.01316 -0.00011 0.00000 -0.14248 -0.14304 -2.15620 D78 0.07861 0.00016 0.00000 -0.14651 -0.14656 -0.06795 D79 2.10784 -0.00053 0.00000 -0.15065 -0.15047 1.95737 D80 2.20607 0.00054 0.00000 -0.10493 -0.10599 2.10009 D81 -1.98534 0.00080 0.00000 -0.10896 -0.10951 -2.09485 D82 0.04388 0.00011 0.00000 -0.11310 -0.11342 -0.06953 D83 -0.01244 0.00010 0.00000 -0.01934 -0.01760 -0.03005 D84 3.11293 0.00034 0.00000 0.03153 0.03482 -3.13543 D85 0.00398 -0.00009 0.00000 0.01443 0.01285 0.01683 D86 3.11809 0.00057 0.00000 0.05964 0.05786 -3.10724 Item Value Threshold Converged? Maximum Force 0.023055 0.000450 NO RMS Force 0.002853 0.000300 NO Maximum Displacement 0.393063 0.001800 NO RMS Displacement 0.112402 0.001200 NO Predicted change in Energy=-5.722827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158436 0.682174 -0.533294 2 1 0 1.562367 1.272415 -1.367639 3 6 0 1.103760 -0.706560 -0.600952 4 1 0 1.461879 -1.248173 -1.487640 5 6 0 0.488232 1.307948 0.540018 6 1 0 0.321617 2.399563 0.534421 7 6 0 0.399373 -1.376409 0.409223 8 1 0 0.173754 -2.450482 0.321749 9 6 0 -1.565715 -0.601594 -0.059148 10 1 0 -1.623029 -1.380164 -0.825072 11 6 0 -1.431320 0.788195 -0.273738 12 1 0 -1.222416 1.240137 -1.247681 13 6 0 0.446371 0.678590 1.855861 14 1 0 1.355693 1.026625 2.422315 15 1 0 -0.445759 1.040119 2.439451 16 6 0 0.451611 -0.840141 1.798863 17 1 0 1.399778 -1.217277 2.275413 18 1 0 -0.391206 -1.263854 2.409911 19 6 0 -2.193606 1.490081 0.795062 20 6 0 -2.397734 -0.749484 1.176157 21 8 0 -2.391656 2.662990 1.074880 22 8 0 -2.833941 -1.700617 1.804475 23 8 0 -2.745460 0.543426 1.669184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098943 0.000000 3 C 1.391456 2.171283 0.000000 4 H 2.174648 2.525442 1.099004 0.000000 5 C 1.411653 2.189562 2.395606 3.404870 0.000000 6 H 2.188540 2.535302 3.398355 4.323761 1.104272 7 C 2.387945 3.395005 1.401896 2.177947 2.689010 8 H 3.393263 4.317666 2.181182 2.525610 3.777875 9 C 3.048585 3.874139 2.725924 3.409543 2.867760 10 H 3.474899 4.180586 2.817685 3.158018 3.680603 11 C 2.604888 3.223856 2.961079 3.740448 2.148725 12 H 2.547573 2.787552 3.101448 3.668066 2.475234 13 C 2.493012 3.462517 2.895985 3.990322 1.459207 14 H 2.982143 3.803534 3.493929 4.524790 2.091572 15 H 3.396877 4.310506 3.833529 4.929240 2.133522 16 C 2.873325 3.965275 2.490432 3.462403 2.490044 17 H 3.399264 4.415522 2.936313 3.763692 3.196760 18 H 3.853683 4.951665 3.407462 4.315678 3.299102 19 C 3.695054 4.339584 4.200798 5.106010 2.700088 20 C 4.197405 5.122633 3.926884 4.716049 3.600902 21 O 4.371843 4.851175 5.136167 6.059162 3.227379 22 O 5.204030 6.182940 4.720140 5.431096 4.656946 23 O 4.484481 5.320817 4.640310 5.556714 3.509455 6 7 8 9 10 6 H 0.000000 7 C 3.778847 0.000000 8 H 4.856957 1.100995 0.000000 9 C 3.594619 2.163627 2.566948 0.000000 10 H 4.462758 2.369306 2.385206 1.093662 0.000000 11 C 2.514441 2.916056 3.663318 1.412665 2.245552 12 H 2.627583 3.495976 4.246537 2.218657 2.684226 13 C 2.173365 2.513561 3.495556 3.058532 3.963368 14 H 2.553119 3.277447 4.230796 4.164538 5.021050 15 H 2.462944 3.267366 4.129498 3.192572 4.230939 16 C 3.480143 1.490439 2.202786 2.752946 3.388331 17 H 4.156323 2.123393 2.615480 3.824054 4.333232 18 H 4.176866 2.154167 2.467324 2.813239 3.463529 19 C 2.687273 3.884479 4.621305 2.345000 3.344952 20 C 4.209892 2.967327 3.199368 1.496698 2.236703 21 O 2.779090 4.954764 5.770280 3.553267 4.532957 22 O 5.327482 3.536405 3.436132 2.507856 2.912647 23 O 3.760305 3.894002 4.393277 2.385373 3.343855 11 12 13 14 15 11 C 0.000000 12 H 1.093827 0.000000 13 C 2.841289 3.568215 0.000000 14 H 3.884970 4.490112 1.126439 0.000000 15 H 2.897618 3.773347 1.125689 1.801584 0.000000 16 C 3.239225 4.051093 1.519810 2.165843 2.179680 17 H 4.305253 5.032592 2.163174 2.249138 2.920402 18 H 3.534787 4.509863 2.186686 2.880643 2.304808 19 C 1.488643 2.275628 2.958595 3.931954 2.441608 20 C 2.323921 3.348874 3.254277 4.335399 2.934075 21 O 2.501174 2.964106 3.549954 4.305334 2.877895 22 O 3.532775 4.534391 4.052618 5.037123 3.690290 23 O 2.358352 3.363506 3.200141 4.197636 2.475609 16 17 18 19 20 16 C 0.000000 17 H 1.126212 0.000000 18 H 1.123945 1.796630 0.000000 19 C 3.665341 4.736416 3.666135 0.000000 20 C 2.918003 3.980990 2.410991 2.280911 0.000000 21 O 4.569491 5.556323 4.604803 1.221980 3.413982 22 O 3.396366 4.287164 2.554265 3.407271 1.220538 23 O 3.486021 4.544292 3.058996 1.401709 1.426747 21 22 23 21 O 0.000000 22 O 4.446233 0.000000 23 O 2.229557 2.249858 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.191102 -1.048072 -0.461083 2 1 0 -2.704680 -1.842942 -1.019738 3 6 0 -2.435925 0.293241 -0.738734 4 1 0 -3.147024 0.592306 -1.521491 5 6 0 -1.115724 -1.347649 0.402965 6 1 0 -0.745928 -2.383968 0.496289 7 6 0 -1.604637 1.242662 -0.128101 8 1 0 -1.633902 2.299043 -0.436957 9 6 0 0.236883 0.676485 -1.112748 10 1 0 -0.097343 1.288085 -1.955561 11 6 0 0.321651 -0.733023 -1.071216 12 1 0 -0.080170 -1.393798 -1.844763 13 6 0 -0.800502 -0.470729 1.525878 14 1 0 -1.406100 -0.824810 2.407209 15 1 0 0.280061 -0.579576 1.822037 16 6 0 -1.123653 0.990304 1.259839 17 1 0 -1.936507 1.316288 1.967904 18 1 0 -0.236242 1.641545 1.487084 19 6 0 1.496520 -1.094286 -0.231436 20 6 0 1.359083 1.182284 -0.261315 21 8 0 1.998669 -2.148488 0.128761 22 8 0 1.768455 2.290964 0.043575 23 8 0 2.089410 0.075090 0.264375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326088 0.8802731 0.6721871 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9230298900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 0.027731 -0.002226 -0.027949 Ang= 4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.467766856265E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 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 -0.004502856 0.002667591 0.007148826 2 1 -0.000017613 0.000401533 0.000767834 3 6 -0.003701372 -0.000625270 0.001460790 4 1 0.000098814 0.000482509 0.000013720 5 6 0.000825185 0.010134742 -0.033002063 6 1 0.002216710 0.001028631 -0.001867903 7 6 -0.003638041 0.002610247 0.002802499 8 1 0.000045563 -0.000182560 -0.001121076 9 6 -0.002421120 -0.003136832 0.004892125 10 1 0.000008276 0.001460430 -0.001117160 11 6 0.006589663 0.000990772 0.001568795 12 1 -0.002327223 0.002551732 0.001952062 13 6 0.000139112 -0.009384901 0.019604259 14 1 0.000538195 0.000082602 0.001755393 15 1 0.000108268 -0.000303189 0.000683275 16 6 0.001821745 -0.004458085 0.002510402 17 1 0.000337218 -0.000621044 -0.000213866 18 1 0.000089187 0.000703889 0.000095444 19 6 0.002608511 0.001982350 -0.001946668 20 6 -0.000594803 0.004999214 0.000233954 21 8 -0.000685498 -0.000279263 -0.001313092 22 8 0.000717738 0.004092020 -0.000362594 23 8 0.001744339 -0.015197118 -0.004544957 ------------------------------------------------------------------- Cartesian Forces: Max 0.033002063 RMS 0.005715077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024775139 RMS 0.002751685 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 --- -0.09832 -0.00390 0.00387 0.00805 0.00982 Eigenvalues --- 0.01060 0.01124 0.01472 0.01746 0.02046 Eigenvalues --- 0.02140 0.02657 0.02743 0.03022 0.03165 Eigenvalues --- 0.03281 0.03387 0.03627 0.03716 0.03874 Eigenvalues --- 0.04030 0.04040 0.04374 0.04526 0.05421 Eigenvalues --- 0.06116 0.06366 0.06666 0.07298 0.07945 Eigenvalues --- 0.08706 0.09499 0.09679 0.09925 0.10732 Eigenvalues --- 0.11595 0.13453 0.14493 0.15786 0.19462 Eigenvalues --- 0.22305 0.26502 0.26904 0.30424 0.31012 Eigenvalues --- 0.34337 0.35476 0.37984 0.39044 0.39891 Eigenvalues --- 0.40076 0.40104 0.40216 0.40622 0.40714 Eigenvalues --- 0.42334 0.43507 0.44599 0.47941 0.51066 Eigenvalues --- 0.66320 0.93840 0.95284 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.62881 -0.58683 -0.14025 0.13327 -0.11931 R3 D65 D7 D13 D44 1 0.11265 0.10878 0.10798 -0.10157 0.09598 RFO step: Lambda0=1.536280479D-04 Lambda=-5.92560679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06844235 RMS(Int)= 0.00289264 Iteration 2 RMS(Cart)= 0.00340571 RMS(Int)= 0.00067294 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00067291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07670 -0.00037 0.00000 0.00232 0.00232 2.07902 R2 2.62947 0.00140 0.00000 0.01549 0.01654 2.64601 R3 2.66764 -0.01076 0.00000 -0.05179 -0.05119 2.61644 R4 2.07682 -0.00022 0.00000 0.00125 0.00125 2.07807 R5 2.64920 -0.00041 0.00000 -0.01024 -0.00984 2.63936 R6 2.08677 0.00069 0.00000 -0.00271 -0.00271 2.08406 R7 4.06050 -0.00234 0.00000 0.12836 0.12896 4.18946 R8 2.75750 0.02478 0.00000 0.12775 0.12776 2.88526 R9 2.08058 0.00026 0.00000 0.00262 0.00262 2.08319 R10 4.08866 -0.00308 0.00000 -0.05276 -0.05380 4.03487 R11 2.81652 0.00135 0.00000 -0.00466 -0.00506 2.81146 R12 2.06672 -0.00026 0.00000 0.00004 0.00004 2.06676 R13 2.66955 0.00257 0.00000 -0.00596 -0.00651 2.66304 R14 2.82835 -0.00542 0.00000 -0.01511 -0.01520 2.81315 R15 2.06703 -0.00113 0.00000 -0.00659 -0.00659 2.06045 R16 2.81313 -0.00415 0.00000 -0.01505 -0.01487 2.79826 R17 2.12866 0.00134 0.00000 -0.00314 -0.00314 2.12552 R18 2.12724 0.00017 0.00000 -0.00151 -0.00151 2.12573 R19 2.87202 0.00169 0.00000 0.00484 0.00455 2.87657 R20 2.12823 0.00040 0.00000 0.00156 0.00156 2.12979 R21 2.12395 -0.00028 0.00000 0.00037 0.00037 2.12432 R22 2.30921 -0.00046 0.00000 -0.00381 -0.00381 2.30540 R23 2.64885 0.00367 0.00000 0.03891 0.03890 2.68774 R24 2.30648 -0.00363 0.00000 0.00160 0.00160 2.30809 R25 2.69616 -0.01177 0.00000 -0.07751 -0.07767 2.61849 A1 2.11014 0.00070 0.00000 -0.00882 -0.00871 2.10143 A2 2.11025 -0.00096 0.00000 -0.00573 -0.00572 2.10453 A3 2.04962 0.00023 0.00000 0.01327 0.01316 2.06279 A4 2.11564 -0.00221 0.00000 -0.01913 -0.01895 2.09669 A5 2.05058 0.00322 0.00000 0.01191 0.01154 2.06212 A6 2.10554 -0.00099 0.00000 0.00869 0.00887 2.11441 A7 2.10133 0.00045 0.00000 0.01201 0.01303 2.11436 A8 1.59976 -0.00121 0.00000 -0.04058 -0.04104 1.55871 A9 2.10372 -0.00185 0.00000 -0.00470 -0.00812 2.09559 A10 1.67338 0.00126 0.00000 0.07325 0.07289 1.74627 A11 2.01153 0.00127 0.00000 0.00338 0.00523 2.01676 A12 1.78396 0.00033 0.00000 -0.05783 -0.05800 1.72596 A13 2.10813 0.00005 0.00000 -0.02313 -0.02319 2.08494 A14 1.70041 -0.00425 0.00000 -0.01045 -0.01054 1.68987 A15 2.07409 0.00086 0.00000 -0.00035 -0.00157 2.07252 A16 1.71736 -0.00038 0.00000 -0.03506 -0.03581 1.68154 A17 2.01780 -0.00103 0.00000 0.01903 0.02025 2.03805 A18 1.67581 0.00518 0.00000 0.05836 0.05790 1.73371 A19 1.51503 0.00099 0.00000 0.03033 0.03095 1.54598 A20 1.87422 0.00013 0.00000 -0.00641 -0.00726 1.86695 A21 1.86590 -0.00132 0.00000 -0.02553 -0.02558 1.84032 A22 2.21301 -0.00164 0.00000 -0.01705 -0.01700 2.19601 A23 2.06979 -0.00018 0.00000 0.00874 0.00891 2.07870 A24 1.84988 0.00169 0.00000 0.00649 0.00651 1.85639 A25 1.83945 0.00130 0.00000 0.00597 0.00552 1.84497 A26 1.63750 -0.00199 0.00000 -0.01025 -0.01109 1.62641 A27 1.64235 0.00247 0.00000 -0.03719 -0.03705 1.60530 A28 2.16507 0.00164 0.00000 0.04866 0.04904 2.21411 A29 1.88187 -0.00215 0.00000 -0.00335 -0.00355 1.87832 A30 2.14393 -0.00016 0.00000 -0.02941 -0.03035 2.11358 A31 1.87240 0.00089 0.00000 0.00905 0.01011 1.88251 A32 1.93020 0.00125 0.00000 -0.02531 -0.02476 1.90544 A33 1.97913 -0.00174 0.00000 0.00626 0.00301 1.98213 A34 1.85441 -0.00063 0.00000 -0.00609 -0.00650 1.84792 A35 1.90162 0.00061 0.00000 0.02048 0.02074 1.92236 A36 1.92102 -0.00030 0.00000 -0.00396 -0.00267 1.91835 A37 1.97621 -0.00120 0.00000 -0.01408 -0.01741 1.95879 A38 1.87921 0.00018 0.00000 -0.01117 -0.01063 1.86858 A39 1.92300 0.00055 0.00000 0.00322 0.00469 1.92770 A40 1.89829 0.00064 0.00000 0.00577 0.00654 1.90483 A41 1.93237 0.00003 0.00000 0.00343 0.00438 1.93674 A42 1.84942 -0.00012 0.00000 0.01437 0.01385 1.86327 A43 2.34614 0.00067 0.00000 0.01700 0.01683 2.36296 A44 1.90806 -0.00266 0.00000 -0.02341 -0.02331 1.88476 A45 2.02821 0.00203 0.00000 0.00729 0.00712 2.03533 A46 2.34697 0.00243 0.00000 0.00532 0.00543 2.35240 A47 1.90832 -0.00020 0.00000 0.00281 0.00258 1.91090 A48 2.02771 -0.00224 0.00000 -0.00822 -0.00811 2.01960 A49 1.87607 0.00330 0.00000 0.01680 0.01658 1.89265 D1 -0.00001 -0.00057 0.00000 -0.02394 -0.02408 -0.02409 D2 -2.98072 -0.00062 0.00000 -0.03518 -0.03552 -3.01624 D3 2.96947 -0.00086 0.00000 -0.03277 -0.03262 2.93685 D4 -0.01123 -0.00091 0.00000 -0.04401 -0.04407 -0.05530 D5 0.04658 -0.00048 0.00000 -0.02022 -0.02015 0.02643 D6 1.75356 0.00031 0.00000 0.04222 0.04164 1.79521 D7 -2.69290 -0.00040 0.00000 -0.05185 -0.05184 -2.74474 D8 -2.92290 -0.00036 0.00000 -0.01107 -0.01128 -2.93417 D9 -1.21591 0.00043 0.00000 0.05136 0.05051 -1.16540 D10 0.62081 -0.00029 0.00000 -0.04270 -0.04297 0.57784 D11 2.95813 -0.00153 0.00000 0.00302 0.00343 2.96157 D12 1.13560 0.00167 0.00000 0.05849 0.05850 1.19409 D13 -0.62884 -0.00209 0.00000 -0.00337 -0.00255 -0.63139 D14 -0.02355 -0.00146 0.00000 -0.00545 -0.00544 -0.02899 D15 -1.84609 0.00174 0.00000 0.05003 0.04962 -1.79647 D16 2.67266 -0.00201 0.00000 -0.01184 -0.01142 2.66124 D17 1.27260 -0.00101 0.00000 0.03101 0.03174 1.30434 D18 -0.94222 -0.00237 0.00000 -0.01908 -0.01839 -0.96062 D19 -3.09498 -0.00226 0.00000 0.01670 0.01724 -3.07774 D20 -2.90244 -0.00060 0.00000 0.04454 0.04493 -2.85750 D21 1.16592 -0.00196 0.00000 -0.00555 -0.00520 1.16072 D22 -0.98683 -0.00185 0.00000 0.03023 0.03043 -0.95640 D23 -0.85244 0.00119 0.00000 0.05666 0.05628 -0.79616 D24 -3.06727 -0.00017 0.00000 0.00657 0.00615 -3.06112 D25 1.06317 -0.00006 0.00000 0.04235 0.04178 1.10495 D26 1.55272 0.00014 0.00000 0.17753 0.17731 1.73003 D27 -2.71524 0.00055 0.00000 0.16215 0.16232 -2.55292 D28 -0.54774 -0.00017 0.00000 0.14190 0.14213 -0.40561 D29 -1.20638 0.00034 0.00000 0.14542 0.14537 -1.06100 D30 0.80885 0.00076 0.00000 0.13003 0.13039 0.93924 D31 2.97635 0.00004 0.00000 0.10978 0.11020 3.08654 D32 -2.99688 -0.00170 0.00000 0.09059 0.09103 -2.90585 D33 -0.98165 -0.00129 0.00000 0.07521 0.07604 -0.90562 D34 1.18584 -0.00201 0.00000 0.05496 0.05585 1.24169 D35 1.43814 -0.00097 0.00000 0.03301 0.03374 1.47188 D36 -0.79015 0.00040 0.00000 0.04152 0.04207 -0.74808 D37 -2.76906 -0.00098 0.00000 0.04913 0.04968 -2.71937 D38 -0.70429 0.00017 0.00000 0.06857 0.06827 -0.63603 D39 -2.93259 0.00154 0.00000 0.07708 0.07660 -2.85599 D40 1.37169 0.00016 0.00000 0.08469 0.08421 1.45590 D41 -2.74738 0.00016 0.00000 0.04296 0.04268 -2.70471 D42 1.30751 0.00154 0.00000 0.05147 0.05101 1.35851 D43 -0.67139 0.00016 0.00000 0.05908 0.05862 -0.61278 D44 0.65388 -0.00050 0.00000 0.09471 0.09461 0.74850 D45 -1.44526 -0.00068 0.00000 0.10383 0.10406 -1.34120 D46 2.82859 -0.00092 0.00000 0.09128 0.09109 2.91968 D47 -2.91062 -0.00078 0.00000 0.07838 0.07813 -2.83249 D48 1.27343 -0.00096 0.00000 0.08750 0.08757 1.36100 D49 -0.73591 -0.00121 0.00000 0.07494 0.07461 -0.66131 D50 -1.12480 0.00122 0.00000 0.07281 0.07302 -1.05178 D51 3.05924 0.00104 0.00000 0.08193 0.08246 -3.14148 D52 1.04991 0.00080 0.00000 0.06938 0.06950 1.11940 D53 -0.27291 0.00239 0.00000 -0.04158 -0.04144 -0.31435 D54 1.57074 0.00161 0.00000 -0.02711 -0.02735 1.54339 D55 -2.01089 -0.00009 0.00000 -0.00170 -0.00152 -2.01241 D56 -2.00566 0.00169 0.00000 -0.06906 -0.06886 -2.07452 D57 -0.16201 0.00091 0.00000 -0.05459 -0.05477 -0.21678 D58 2.53954 -0.00079 0.00000 -0.02918 -0.02894 2.51060 D59 1.71678 0.00174 0.00000 -0.07057 -0.07082 1.64596 D60 -2.72276 0.00096 0.00000 -0.05611 -0.05673 -2.77949 D61 -0.02121 -0.00074 0.00000 -0.03069 -0.03090 -0.05210 D62 -1.16477 0.00026 0.00000 0.00590 0.00539 -1.15938 D63 1.99886 0.00094 0.00000 0.01156 0.01082 2.00968 D64 0.50551 0.00062 0.00000 0.03052 0.03052 0.53603 D65 -2.61404 0.00130 0.00000 0.03617 0.03595 -2.57809 D66 3.12301 -0.00008 0.00000 0.02173 0.02211 -3.13807 D67 0.00345 0.00060 0.00000 0.02738 0.02754 0.03099 D68 1.25069 -0.00045 0.00000 0.05721 0.05759 1.30828 D69 -1.84541 -0.00138 0.00000 0.03128 0.03131 -1.81409 D70 3.12888 0.00144 0.00000 0.04959 0.04986 -3.10444 D71 0.03278 0.00051 0.00000 0.02365 0.02359 0.05637 D72 -0.44623 0.00033 0.00000 0.09858 0.09783 -0.34840 D73 2.74085 -0.00060 0.00000 0.07264 0.07156 2.81242 D74 -0.07239 -0.00021 0.00000 -0.15628 -0.15546 -0.22784 D75 2.01586 -0.00031 0.00000 -0.17533 -0.17528 1.84059 D76 -2.24200 -0.00006 0.00000 -0.15264 -0.15200 -2.39401 D77 -2.15620 -0.00065 0.00000 -0.18582 -0.18508 -2.34128 D78 -0.06795 -0.00074 0.00000 -0.20487 -0.20490 -0.27285 D79 1.95737 -0.00050 0.00000 -0.18218 -0.18163 1.77574 D80 2.10009 -0.00008 0.00000 -0.18805 -0.18773 1.91236 D81 -2.09485 -0.00017 0.00000 -0.20710 -0.20755 -2.30240 D82 -0.06953 0.00007 0.00000 -0.18441 -0.18427 -0.25381 D83 -0.03005 -0.00025 0.00000 -0.00655 -0.00667 -0.03672 D84 -3.13543 -0.00098 0.00000 -0.02766 -0.02778 3.11997 D85 0.01683 -0.00022 0.00000 -0.01249 -0.01243 0.00440 D86 -3.10724 0.00026 0.00000 -0.00816 -0.00832 -3.11556 Item Value Threshold Converged? Maximum Force 0.024775 0.000450 NO RMS Force 0.002752 0.000300 NO Maximum Displacement 0.271213 0.001800 NO RMS Displacement 0.068469 0.001200 NO Predicted change in Energy=-4.764743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160372 0.703183 -0.508936 2 1 0 1.586793 1.284945 -1.339657 3 6 0 1.052356 -0.689783 -0.601423 4 1 0 1.373135 -1.208801 -1.516294 5 6 0 0.525830 1.339911 0.544130 6 1 0 0.411976 2.436706 0.562279 7 6 0 0.367426 -1.366235 0.410515 8 1 0 0.120006 -2.432364 0.278642 9 6 0 -1.576476 -0.613873 -0.052198 10 1 0 -1.674940 -1.405465 -0.800415 11 6 0 -1.431746 0.761855 -0.321136 12 1 0 -1.209491 1.219956 -1.285289 13 6 0 0.401220 0.642413 1.896583 14 1 0 1.213123 1.039951 2.565835 15 1 0 -0.569682 0.942479 2.378958 16 6 0 0.489718 -0.874727 1.809406 17 1 0 1.496476 -1.208632 2.190396 18 1 0 -0.282724 -1.361088 2.465514 19 6 0 -2.171283 1.503432 0.725686 20 6 0 -2.352206 -0.714267 1.214392 21 8 0 -2.403185 2.678414 0.957970 22 8 0 -2.758085 -1.637124 1.903872 23 8 0 -2.687586 0.556622 1.652992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100172 0.000000 3 C 1.400206 2.174893 0.000000 4 H 2.171571 2.509106 1.099667 0.000000 5 C 1.384562 2.162710 2.389389 3.385144 0.000000 6 H 2.170875 2.514778 3.396943 4.305114 1.102838 7 C 2.399300 3.402750 1.396687 2.179181 2.714069 8 H 3.396218 4.311466 2.163419 2.507835 3.803319 9 C 3.071413 3.907599 2.686665 3.346299 2.931309 10 H 3.545469 4.262392 2.826649 3.137184 3.766734 11 C 2.599574 3.228402 2.890774 3.630323 2.216966 12 H 2.546768 2.797567 3.038211 3.552770 2.524382 13 C 2.523197 3.505949 2.904954 4.002416 1.526814 14 H 3.093608 3.930969 3.612388 4.663289 2.156302 15 H 3.374949 4.312281 3.765363 4.855464 2.173636 16 C 2.883450 3.972953 2.482511 3.457211 2.550853 17 H 3.324815 4.322888 2.874144 3.708742 3.185501 18 H 3.897575 4.997590 3.411626 4.315073 3.411872 19 C 3.642062 4.293776 4.118648 4.994555 2.708159 20 C 4.161397 5.102521 3.858604 4.645361 3.598887 21 O 4.330391 4.810486 5.071216 5.957602 3.246843 22 O 5.162652 6.159296 4.657620 5.380332 4.636349 23 O 4.416128 5.268464 4.541264 5.445231 3.488432 6 7 8 9 10 6 H 0.000000 7 C 3.806228 0.000000 8 H 4.886055 1.102379 0.000000 9 C 3.692906 2.135159 2.508867 0.000000 10 H 4.579785 2.374690 2.332535 1.093682 0.000000 11 C 2.642888 2.881163 3.601486 1.409221 2.232964 12 H 2.742835 3.471426 4.189616 2.240116 2.710088 13 C 2.236061 2.498840 3.485838 3.047505 3.972159 14 H 2.570407 3.339212 4.299201 4.167864 5.064840 15 H 2.548860 3.175389 4.034422 3.057186 4.104004 16 C 3.539344 1.487760 2.214985 2.793344 3.431996 17 H 4.137075 2.113663 2.654618 3.850455 4.363666 18 H 4.304434 2.155398 2.468245 2.927627 3.550568 19 C 2.751532 3.844394 4.576062 2.332785 3.322202 20 C 4.242002 2.909928 3.152669 1.488653 2.235150 21 O 2.853091 4.933070 5.740038 3.541617 4.505589 22 O 5.333408 3.474524 3.399587 2.503888 2.922335 23 O 3.785717 3.817620 4.324980 2.347829 3.300673 11 12 13 14 15 11 C 0.000000 12 H 1.090341 0.000000 13 C 2.879636 3.612790 0.000000 14 H 3.925209 4.553308 1.124776 0.000000 15 H 2.840121 3.730021 1.124889 1.795220 0.000000 16 C 3.302973 4.105136 1.522217 2.182084 2.179210 17 H 4.331870 5.029978 2.170778 2.297252 2.988618 18 H 3.686808 4.646419 2.192140 2.830656 2.322985 19 C 1.480773 2.247092 2.954679 3.880099 2.369199 20 C 2.320351 3.360866 3.144411 4.197052 2.697853 21 O 2.500601 2.929884 3.590402 4.283396 2.897312 22 O 3.530572 4.553218 3.895837 4.834813 3.416016 23 O 2.348709 3.355334 3.099584 4.035148 2.271878 16 17 18 19 20 16 C 0.000000 17 H 1.127035 0.000000 18 H 1.124140 1.806789 0.000000 19 C 3.729748 4.790942 3.846964 0.000000 20 C 2.907975 4.001167 2.503286 2.278103 0.000000 21 O 4.660327 5.642284 4.804855 1.219966 3.402739 22 O 3.337424 4.285673 2.553243 3.405224 1.221387 23 O 3.488336 4.572888 3.181378 1.422292 1.385643 21 22 23 21 O 0.000000 22 O 4.432218 0.000000 23 O 2.250765 2.209170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.147646 -1.127634 -0.378502 2 1 0 -2.662706 -1.960567 -0.879815 3 6 0 -2.379583 0.193516 -0.780178 4 1 0 -3.062346 0.404592 -1.615971 5 6 0 -1.106480 -1.370553 0.501256 6 1 0 -0.755120 -2.396917 0.699686 7 6 0 -1.591254 1.200825 -0.219285 8 1 0 -1.633688 2.219360 -0.638839 9 6 0 0.243755 0.636866 -1.153950 10 1 0 -0.059558 1.211122 -2.033934 11 6 0 0.330765 -0.767465 -1.075306 12 1 0 -0.061059 -1.488276 -1.793464 13 6 0 -0.742877 -0.333529 1.561225 14 1 0 -1.212521 -0.653215 2.531975 15 1 0 0.368324 -0.356483 1.734671 16 6 0 -1.183131 1.079740 1.206269 17 1 0 -2.079435 1.355523 1.831402 18 1 0 -0.377183 1.824963 1.448715 19 6 0 1.490657 -1.097256 -0.215900 20 6 0 1.318028 1.173549 -0.274179 21 8 0 2.032292 -2.125602 0.154847 22 8 0 1.697488 2.292348 0.035795 23 8 0 2.037957 0.122197 0.270218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221122 0.8959221 0.6831335 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7895316654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.022269 0.001673 -0.008756 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.452545892994E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9990 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 0.001168593 -0.004604829 -0.003867553 2 1 0.000045062 -0.000469716 -0.000373544 3 6 0.000457540 0.000302178 0.000985399 4 1 -0.000622005 -0.000073430 0.000416805 5 6 -0.001821998 -0.009357822 0.025667110 6 1 -0.000980223 -0.001762645 0.000451523 7 6 0.002879501 -0.002947340 -0.003615246 8 1 0.000774221 -0.000592021 0.001585177 9 6 0.001432733 0.001436943 -0.007774242 10 1 0.001729290 -0.000160927 -0.000861838 11 6 -0.001013964 0.001857525 0.001401433 12 1 0.000142142 -0.000206700 -0.000474427 13 6 0.000690995 0.011331034 -0.017872151 14 1 0.000486231 -0.001113645 -0.002436618 15 1 0.002248702 0.000065972 0.000747649 16 6 0.001278771 0.004112242 -0.000734565 17 1 -0.000707716 -0.000040272 0.000685548 18 1 0.000161590 0.001866098 -0.000197795 19 6 -0.001106251 -0.002249617 0.002995680 20 6 0.000451288 -0.014647574 -0.002786305 21 8 -0.001130313 -0.002664301 0.000999579 22 8 0.000294124 -0.004532998 0.000773977 23 8 -0.006858314 0.024451845 0.004284403 ------------------------------------------------------------------- Cartesian Forces: Max 0.025667110 RMS 0.005797100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022280723 RMS 0.002858696 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 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09933 -0.00054 0.00271 0.00803 0.00975 Eigenvalues --- 0.01083 0.01210 0.01469 0.01771 0.02023 Eigenvalues --- 0.02141 0.02653 0.02747 0.03070 0.03151 Eigenvalues --- 0.03278 0.03383 0.03617 0.03771 0.03877 Eigenvalues --- 0.04020 0.04059 0.04357 0.04542 0.05467 Eigenvalues --- 0.06068 0.06395 0.06680 0.07299 0.07966 Eigenvalues --- 0.08714 0.09491 0.09861 0.09953 0.10809 Eigenvalues --- 0.11607 0.13647 0.14520 0.15941 0.20020 Eigenvalues --- 0.22414 0.26651 0.28542 0.30619 0.31129 Eigenvalues --- 0.34365 0.35910 0.38051 0.39115 0.39893 Eigenvalues --- 0.40087 0.40118 0.40226 0.40643 0.40727 Eigenvalues --- 0.42388 0.43546 0.44725 0.48116 0.51373 Eigenvalues --- 0.66374 0.93902 0.95312 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.61973 -0.59365 -0.13807 0.13343 -0.11954 R3 D7 D65 D13 D44 1 0.11346 0.11027 0.10902 -0.10254 0.09166 RFO step: Lambda0=8.606766175D-05 Lambda=-6.06635602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11972908 RMS(Int)= 0.00538408 Iteration 2 RMS(Cart)= 0.00699962 RMS(Int)= 0.00158406 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00158401 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07902 0.00005 0.00000 -0.00124 -0.00124 2.07779 R2 2.64601 -0.00349 0.00000 -0.00664 -0.00558 2.64043 R3 2.61644 0.00569 0.00000 0.01832 0.01918 2.63562 R4 2.07807 -0.00049 0.00000 -0.00048 -0.00048 2.07759 R5 2.63936 -0.00387 0.00000 -0.00077 -0.00063 2.63872 R6 2.08406 -0.00164 0.00000 -0.00018 -0.00018 2.08389 R7 4.18946 0.00283 0.00000 -0.07265 -0.07237 4.11709 R8 2.88526 -0.02228 0.00000 -0.04925 -0.04940 2.83586 R9 2.08319 0.00021 0.00000 -0.00130 -0.00130 2.08189 R10 4.03487 0.00345 0.00000 0.06914 0.06822 4.10309 R11 2.81146 0.00103 0.00000 0.00322 0.00330 2.81476 R12 2.06676 0.00055 0.00000 -0.00144 -0.00144 2.06532 R13 2.66304 0.00104 0.00000 0.00329 0.00238 2.66542 R14 2.81315 0.00562 0.00000 0.00207 0.00163 2.81478 R15 2.06045 0.00036 0.00000 0.00444 0.00444 2.06489 R16 2.79826 0.00480 0.00000 0.00735 0.00781 2.80606 R17 2.12552 -0.00149 0.00000 0.00220 0.00220 2.12772 R18 2.12573 -0.00160 0.00000 -0.00124 -0.00124 2.12449 R19 2.87657 -0.00089 0.00000 -0.00432 -0.00436 2.87221 R20 2.12979 -0.00039 0.00000 -0.00091 -0.00091 2.12888 R21 2.12432 -0.00103 0.00000 -0.00043 -0.00043 2.12389 R22 2.30540 -0.00216 0.00000 0.00105 0.00105 2.30645 R23 2.68774 -0.00506 0.00000 -0.01305 -0.01280 2.67494 R24 2.30809 0.00376 0.00000 -0.00018 -0.00018 2.30791 R25 2.61849 0.01902 0.00000 0.02407 0.02378 2.64227 A1 2.10143 -0.00089 0.00000 -0.00046 -0.00029 2.10114 A2 2.10453 0.00046 0.00000 0.00041 0.00077 2.10530 A3 2.06279 0.00056 0.00000 0.00144 0.00070 2.06349 A4 2.09669 0.00127 0.00000 0.00603 0.00648 2.10317 A5 2.06212 -0.00134 0.00000 -0.00282 -0.00420 2.05793 A6 2.11441 0.00006 0.00000 -0.00455 -0.00384 2.11057 A7 2.11436 0.00022 0.00000 -0.01191 -0.01119 2.10316 A8 1.55871 -0.00148 0.00000 0.04909 0.04806 1.60677 A9 2.09559 0.00067 0.00000 -0.00307 -0.00438 2.09121 A10 1.74627 -0.00124 0.00000 -0.04760 -0.04533 1.70094 A11 2.01676 -0.00115 0.00000 0.00609 0.00660 2.02336 A12 1.72596 0.00360 0.00000 0.02185 0.01988 1.74584 A13 2.08494 -0.00003 0.00000 0.02151 0.02208 2.10702 A14 1.68987 0.00062 0.00000 -0.03469 -0.03612 1.65375 A15 2.07252 -0.00225 0.00000 0.00707 0.00642 2.07893 A16 1.68154 -0.00022 0.00000 0.01814 0.02092 1.70247 A17 2.03805 0.00210 0.00000 -0.01953 -0.01937 2.01868 A18 1.73371 0.00001 0.00000 -0.00301 -0.00477 1.72894 A19 1.54598 -0.00140 0.00000 0.00168 0.00527 1.55125 A20 1.86695 -0.00061 0.00000 0.01856 0.01152 1.87848 A21 1.84032 0.00245 0.00000 -0.05656 -0.05440 1.78592 A22 2.19601 0.00187 0.00000 -0.00331 -0.00342 2.19259 A23 2.07870 -0.00080 0.00000 0.02053 0.01925 2.09795 A24 1.85639 -0.00111 0.00000 0.00173 0.00328 1.85967 A25 1.84497 -0.00138 0.00000 0.02607 0.01879 1.86376 A26 1.62641 0.00006 0.00000 -0.04743 -0.04521 1.58120 A27 1.60530 0.00182 0.00000 0.08639 0.08954 1.69484 A28 2.21411 -0.00061 0.00000 -0.01797 -0.01731 2.19680 A29 1.87832 0.00132 0.00000 -0.00300 -0.00445 1.87386 A30 2.11358 -0.00087 0.00000 0.00008 -0.00023 2.11334 A31 1.88251 -0.00108 0.00000 -0.01015 -0.00898 1.87353 A32 1.90544 -0.00013 0.00000 0.01536 0.01602 1.92146 A33 1.98213 0.00184 0.00000 -0.00099 -0.00431 1.97783 A34 1.84792 0.00043 0.00000 0.00689 0.00647 1.85439 A35 1.92236 -0.00076 0.00000 -0.01547 -0.01418 1.90818 A36 1.91835 -0.00040 0.00000 0.00484 0.00531 1.92366 A37 1.95879 0.00022 0.00000 0.02573 0.02242 1.98122 A38 1.86858 -0.00030 0.00000 0.00389 0.00443 1.87302 A39 1.92770 0.00124 0.00000 -0.00934 -0.00784 1.91986 A40 1.90483 -0.00002 0.00000 -0.00811 -0.00640 1.89843 A41 1.93674 -0.00116 0.00000 -0.00807 -0.00799 1.92876 A42 1.86327 0.00004 0.00000 -0.00526 -0.00582 1.85746 A43 2.36296 0.00008 0.00000 -0.00712 -0.00753 2.35544 A44 1.88476 0.00471 0.00000 0.00951 0.00999 1.89474 A45 2.03533 -0.00477 0.00000 -0.00197 -0.00235 2.03298 A46 2.35240 -0.00267 0.00000 0.00014 0.00037 2.35277 A47 1.91090 -0.00068 0.00000 -0.00136 -0.00220 1.90870 A48 2.01960 0.00334 0.00000 0.00188 0.00210 2.02170 A49 1.89265 -0.00423 0.00000 -0.00529 -0.00537 1.88729 D1 -0.02409 0.00030 0.00000 0.01806 0.01796 -0.00613 D2 -3.01624 0.00034 0.00000 0.02846 0.02952 -2.98672 D3 2.93685 0.00115 0.00000 0.02681 0.02548 2.96232 D4 -0.05530 0.00119 0.00000 0.03720 0.03704 -0.01826 D5 0.02643 0.00059 0.00000 0.00364 0.00371 0.03014 D6 1.79521 -0.00175 0.00000 -0.02337 -0.02150 1.77371 D7 -2.74474 0.00162 0.00000 0.03042 0.02939 -2.71534 D8 -2.93417 -0.00011 0.00000 -0.00503 -0.00372 -2.93789 D9 -1.16540 -0.00246 0.00000 -0.03204 -0.02892 -1.19432 D10 0.57784 0.00091 0.00000 0.02175 0.02197 0.59981 D11 2.96157 0.00080 0.00000 -0.00273 -0.00408 2.95749 D12 1.19409 0.00069 0.00000 -0.00823 -0.01148 1.18261 D13 -0.63139 0.00090 0.00000 0.01416 0.01401 -0.61738 D14 -0.02899 0.00073 0.00000 0.00683 0.00661 -0.02238 D15 -1.79647 0.00062 0.00000 0.00133 -0.00080 -1.79726 D16 2.66124 0.00084 0.00000 0.02371 0.02470 2.68594 D17 1.30434 -0.00059 0.00000 -0.15959 -0.16007 1.14428 D18 -0.96062 0.00047 0.00000 -0.12856 -0.12848 -1.08910 D19 -3.07774 0.00118 0.00000 -0.13256 -0.13093 3.07452 D20 -2.85750 -0.00077 0.00000 -0.16639 -0.16733 -3.02483 D21 1.16072 0.00028 0.00000 -0.13537 -0.13574 1.02498 D22 -0.95640 0.00099 0.00000 -0.13936 -0.13819 -1.09459 D23 -0.79616 -0.00129 0.00000 -0.16671 -0.16747 -0.96362 D24 -3.06112 -0.00023 0.00000 -0.13569 -0.13588 3.08619 D25 1.10495 0.00048 0.00000 -0.13969 -0.13833 0.96662 D26 1.73003 -0.00095 0.00000 -0.14274 -0.14196 1.58807 D27 -2.55292 -0.00108 0.00000 -0.13212 -0.13092 -2.68383 D28 -0.40561 -0.00041 0.00000 -0.11507 -0.11496 -0.52057 D29 -1.06100 -0.00023 0.00000 -0.11383 -0.11389 -1.17489 D30 0.93924 -0.00036 0.00000 -0.10321 -0.10284 0.83639 D31 3.08654 0.00031 0.00000 -0.08616 -0.08689 2.99965 D32 -2.90585 -0.00041 0.00000 -0.07283 -0.07451 -2.98036 D33 -0.90562 -0.00054 0.00000 -0.06222 -0.06347 -0.96908 D34 1.24169 0.00013 0.00000 -0.04517 -0.04751 1.19418 D35 1.47188 -0.00082 0.00000 -0.17012 -0.16970 1.30218 D36 -0.74808 -0.00218 0.00000 -0.17093 -0.17042 -0.91851 D37 -2.71937 -0.00176 0.00000 -0.15549 -0.15475 -2.87412 D38 -0.63603 -0.00087 0.00000 -0.18897 -0.18900 -0.82503 D39 -2.85599 -0.00223 0.00000 -0.18978 -0.18973 -3.04572 D40 1.45590 -0.00182 0.00000 -0.17434 -0.17405 1.28185 D41 -2.70471 -0.00300 0.00000 -0.17257 -0.17303 -2.87774 D42 1.35851 -0.00435 0.00000 -0.17338 -0.17376 1.18476 D43 -0.61278 -0.00394 0.00000 -0.15794 -0.15808 -0.77086 D44 0.74850 0.00003 0.00000 -0.10427 -0.10402 0.64447 D45 -1.34120 0.00013 0.00000 -0.11191 -0.11250 -1.45370 D46 2.91968 -0.00039 0.00000 -0.10298 -0.10399 2.81569 D47 -2.83249 -0.00037 0.00000 -0.07755 -0.07659 -2.90908 D48 1.36100 -0.00028 0.00000 -0.08519 -0.08506 1.27594 D49 -0.66131 -0.00080 0.00000 -0.07626 -0.07656 -0.73786 D50 -1.05178 -0.00004 0.00000 -0.06367 -0.06047 -1.11225 D51 -3.14148 0.00006 0.00000 -0.07131 -0.06894 3.07277 D52 1.11940 -0.00047 0.00000 -0.06238 -0.06044 1.05897 D53 -0.31435 -0.00009 0.00000 0.18341 0.18470 -0.12965 D54 1.54339 -0.00151 0.00000 0.13260 0.13137 1.67476 D55 -2.01241 -0.00203 0.00000 0.08023 0.08017 -1.93224 D56 -2.07452 0.00139 0.00000 0.16796 0.17018 -1.90435 D57 -0.21678 -0.00003 0.00000 0.11715 0.11684 -0.09994 D58 2.51060 -0.00054 0.00000 0.06478 0.06565 2.57625 D59 1.64596 0.00193 0.00000 0.12818 0.12949 1.77545 D60 -2.77949 0.00050 0.00000 0.07737 0.07616 -2.70333 D61 -0.05210 -0.00001 0.00000 0.02500 0.02496 -0.02714 D62 -1.15938 0.00025 0.00000 0.01178 0.00784 -1.15154 D63 2.00968 0.00054 0.00000 -0.02062 -0.02561 1.98407 D64 0.53603 -0.00024 0.00000 -0.01274 -0.01254 0.52349 D65 -2.57809 0.00005 0.00000 -0.04515 -0.04599 -2.62409 D66 -3.13807 0.00034 0.00000 0.01498 0.01691 -3.12116 D67 0.03099 0.00063 0.00000 -0.01743 -0.01654 0.01445 D68 1.30828 0.00100 0.00000 -0.05193 -0.04811 1.26017 D69 -1.81409 0.00031 0.00000 -0.08095 -0.07651 -1.89061 D70 -3.10444 0.00034 0.00000 0.00488 0.00330 -3.10114 D71 0.05637 -0.00035 0.00000 -0.02414 -0.02511 0.03127 D72 -0.34840 -0.00010 0.00000 -0.04895 -0.04975 -0.39815 D73 2.81242 -0.00079 0.00000 -0.07797 -0.07815 2.73426 D74 -0.22784 0.00043 0.00000 0.14505 0.14577 -0.08207 D75 1.84059 0.00017 0.00000 0.16046 0.16106 2.00165 D76 -2.39401 -0.00048 0.00000 0.14433 0.14554 -2.24847 D77 -2.34128 0.00111 0.00000 0.17014 0.17026 -2.17102 D78 -0.27285 0.00085 0.00000 0.18555 0.18555 -0.08730 D79 1.77574 0.00020 0.00000 0.16942 0.17003 1.94577 D80 1.91236 0.00126 0.00000 0.16797 0.16763 2.07999 D81 -2.30240 0.00101 0.00000 0.18338 0.18292 -2.11948 D82 -0.25381 0.00036 0.00000 0.16725 0.16740 -0.08641 D83 -0.03672 0.00095 0.00000 0.01317 0.01464 -0.02207 D84 3.11997 0.00037 0.00000 -0.00953 -0.00771 3.11226 D85 0.00440 -0.00100 0.00000 0.00222 0.00076 0.00516 D86 -3.11556 -0.00067 0.00000 -0.02329 -0.02559 -3.14115 Item Value Threshold Converged? Maximum Force 0.022281 0.000450 NO RMS Force 0.002859 0.000300 NO Maximum Displacement 0.466705 0.001800 NO RMS Displacement 0.119464 0.001200 NO Predicted change in Energy=-5.312751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166471 0.643762 -0.550749 2 1 0 1.578697 1.183957 -1.415156 3 6 0 1.063812 -0.749561 -0.571433 4 1 0 1.388361 -1.319994 -1.453467 5 6 0 0.546834 1.335528 0.489792 6 1 0 0.436988 2.431903 0.445734 7 6 0 0.363861 -1.368853 0.466038 8 1 0 0.104880 -2.438230 0.410521 9 6 0 -1.569771 -0.576295 -0.123278 10 1 0 -1.585807 -1.289553 -0.951215 11 6 0 -1.438489 0.822652 -0.246449 12 1 0 -1.248176 1.368654 -1.173616 13 6 0 0.483838 0.724223 1.858861 14 1 0 1.397535 1.065643 2.421292 15 1 0 -0.401377 1.128322 2.421885 16 6 0 0.444255 -0.795029 1.838221 17 1 0 1.387695 -1.188721 2.311557 18 1 0 -0.408067 -1.175279 2.464435 19 6 0 -2.210482 1.439506 0.861909 20 6 0 -2.396739 -0.819551 1.091467 21 8 0 -2.462794 2.583335 1.204940 22 8 0 -2.801051 -1.814973 1.672176 23 8 0 -2.759445 0.406061 1.658354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099518 0.000000 3 C 1.397253 2.171513 0.000000 4 H 2.172665 2.511467 1.099414 0.000000 5 C 1.394710 2.171760 2.396052 3.396502 0.000000 6 H 2.173148 2.514712 3.398419 4.311474 1.102745 7 C 2.393462 3.395815 1.396352 2.176347 2.710668 8 H 3.398484 4.315725 2.176094 2.524327 3.800377 9 C 3.026267 3.831486 2.677055 3.327618 2.917352 10 H 3.387198 4.043214 2.730624 3.016432 3.676372 11 C 2.628766 3.255737 2.973041 3.746853 2.178669 12 H 2.596911 2.843178 3.192921 3.776039 2.447465 13 C 2.505730 3.482709 2.900817 3.996061 1.500671 14 H 3.010715 3.842544 3.516068 4.550286 2.127726 15 H 3.395512 4.318179 3.825333 4.920952 2.162180 16 C 2.880781 3.973388 2.488443 3.464410 2.523501 17 H 3.405839 4.422045 2.934177 3.767312 3.224548 18 H 3.857385 4.956254 3.400611 4.312546 3.333947 19 C 3.746014 4.428115 4.191358 5.091903 2.784255 20 C 4.187436 5.108943 3.839993 4.588477 3.697432 21 O 4.473919 5.015656 5.167266 6.093808 3.335614 22 O 5.169914 6.140635 4.594132 5.250317 4.746791 23 O 4.511037 5.373180 4.574353 5.465070 3.627799 6 7 8 9 10 6 H 0.000000 7 C 3.801514 0.000000 8 H 4.881571 1.101691 0.000000 9 C 3.660617 2.171261 2.560508 0.000000 10 H 4.460090 2.411659 2.456055 1.092920 0.000000 11 C 2.566363 2.925542 3.667008 1.410482 2.231548 12 H 2.567600 3.575062 4.339656 2.233709 2.688777 13 C 2.217047 2.517005 3.498916 3.136484 4.029299 14 H 2.586918 3.289114 4.241614 4.239776 5.081445 15 H 2.511445 3.262945 4.125795 3.278525 4.315878 16 C 3.514565 1.489504 2.203092 2.819863 3.485206 17 H 4.182591 2.118166 2.611672 3.879446 4.415605 18 H 4.219128 2.151031 2.465101 2.899069 3.614802 19 C 2.857823 3.830253 4.538887 2.333358 3.335476 20 C 4.361071 2.883367 3.056453 1.489515 2.247457 21 O 3.001343 4.914849 5.695627 3.541880 4.518558 22 O 5.479509 3.416205 3.228724 2.504802 2.938548 23 O 3.973874 3.785099 4.225096 2.356811 3.326016 11 12 13 14 15 11 C 0.000000 12 H 1.092692 0.000000 13 C 2.852606 3.551208 0.000000 14 H 3.901143 4.473808 1.125939 0.000000 15 H 2.879070 3.701683 1.124232 1.800003 0.000000 16 C 3.241523 4.076397 1.519908 2.170442 2.180605 17 H 4.310028 5.063044 2.163619 2.257055 2.929444 18 H 3.521703 4.518052 2.184107 2.878158 2.304004 19 C 1.484904 2.252646 2.960559 3.948321 2.408989 20 C 2.324886 3.352319 3.357061 4.440598 3.089611 21 O 2.501147 2.933986 3.544933 4.322620 2.801332 22 O 3.534794 4.543725 4.156064 5.146577 3.870851 23 O 2.355154 3.351205 3.265014 4.277570 2.581691 16 17 18 19 20 16 C 0.000000 17 H 1.126552 0.000000 18 H 1.123915 1.802308 0.000000 19 C 3.604714 4.685717 3.557231 0.000000 20 C 2.937599 3.993351 2.442621 2.278317 0.000000 21 O 4.501702 5.502661 4.464909 1.220523 3.405418 22 O 3.405858 4.283293 2.600626 3.405428 1.221293 23 O 3.426173 4.490966 2.946079 1.415519 1.398228 21 22 23 21 O 0.000000 22 O 4.435971 0.000000 23 O 2.243682 2.221467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.244525 -0.918762 -0.557619 2 1 0 -2.807390 -1.614593 -1.196323 3 6 0 -2.371429 0.461627 -0.732944 4 1 0 -3.030289 0.866669 -1.514324 5 6 0 -1.241495 -1.386507 0.291121 6 1 0 -0.980314 -2.457674 0.311916 7 6 0 -1.498221 1.292974 -0.028553 8 1 0 -1.437915 2.368937 -0.257439 9 6 0 0.268590 0.668739 -1.125406 10 1 0 -0.075781 1.262607 -1.975819 11 6 0 0.326304 -0.739711 -1.076454 12 1 0 -0.045613 -1.422766 -1.843975 13 6 0 -0.867108 -0.596005 1.510528 14 1 0 -1.505180 -0.967708 2.360492 15 1 0 0.197849 -0.811970 1.798841 16 6 0 -1.073005 0.900656 1.344000 17 1 0 -1.880439 1.236740 2.054083 18 1 0 -0.142400 1.460725 1.632935 19 6 0 1.481375 -1.106363 -0.218364 20 6 0 1.373141 1.168995 -0.260324 21 8 0 2.000090 -2.155686 0.127370 22 8 0 1.772501 2.274104 0.072544 23 8 0 2.075623 0.082229 0.269298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224984 0.8786018 0.6738956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4516255739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998849 -0.043218 0.003106 0.020584 Ang= -5.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.496656188724E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9989 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 -0.001074095 -0.000129988 0.000889476 2 1 0.000026392 -0.000013473 -0.000117637 3 6 -0.002115861 -0.000383941 0.001528610 4 1 -0.000281766 0.000138178 0.000092751 5 6 0.000439446 -0.003089627 0.005567137 6 1 0.000093670 -0.000687532 0.000475232 7 6 0.001293865 0.000741872 -0.000499125 8 1 -0.000071940 -0.000087115 -0.000648345 9 6 0.000443340 0.001032939 -0.002223329 10 1 0.001037319 -0.000377234 0.000325015 11 6 0.002345412 -0.000455026 -0.000577122 12 1 -0.000770928 0.000227422 0.000441933 13 6 0.000017640 0.004485807 -0.007159919 14 1 -0.000161073 -0.000117577 -0.000494908 15 1 0.000307677 -0.000145991 -0.000305205 16 6 0.000003564 -0.000436875 0.000495971 17 1 -0.000210330 -0.000637788 0.000031644 18 1 -0.000009668 0.000759329 0.000287890 19 6 -0.001492308 -0.001055556 0.000935432 20 6 0.002194726 -0.007378670 -0.001617405 21 8 0.000089607 -0.002302568 0.000613993 22 8 -0.000284603 -0.001658949 -0.000635519 23 8 -0.001820084 0.011572363 0.002593429 ------------------------------------------------------------------- Cartesian Forces: Max 0.011572363 RMS 0.002284823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008647633 RMS 0.001111242 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 11 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09885 0.00077 0.00282 0.00677 0.01003 Eigenvalues --- 0.01114 0.01214 0.01470 0.01777 0.02034 Eigenvalues --- 0.02144 0.02669 0.02729 0.03062 0.03155 Eigenvalues --- 0.03269 0.03380 0.03597 0.03755 0.03877 Eigenvalues --- 0.04024 0.04045 0.04345 0.04528 0.05406 Eigenvalues --- 0.06232 0.06399 0.06662 0.07304 0.07975 Eigenvalues --- 0.08711 0.09504 0.09850 0.09925 0.10852 Eigenvalues --- 0.11577 0.13527 0.14536 0.15786 0.19974 Eigenvalues --- 0.22748 0.26706 0.28546 0.30613 0.31079 Eigenvalues --- 0.34293 0.35826 0.38003 0.39042 0.39892 Eigenvalues --- 0.40087 0.40114 0.40223 0.40644 0.40728 Eigenvalues --- 0.42340 0.43517 0.44679 0.47941 0.51184 Eigenvalues --- 0.66100 0.93928 0.95323 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.62241 -0.59420 -0.13570 0.13507 -0.11932 R3 D7 D65 D13 D28 1 0.11753 0.11000 0.10961 -0.10225 -0.09198 RFO step: Lambda0=1.122054047D-06 Lambda=-1.81753173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05562790 RMS(Int)= 0.00145543 Iteration 2 RMS(Cart)= 0.00186585 RMS(Int)= 0.00034914 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00034914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07779 0.00010 0.00000 0.00028 0.00028 2.07807 R2 2.64043 -0.00057 0.00000 -0.00069 -0.00073 2.63969 R3 2.63562 -0.00132 0.00000 -0.00455 -0.00452 2.63110 R4 2.07759 -0.00023 0.00000 0.00056 0.00056 2.07815 R5 2.63872 -0.00270 0.00000 0.00113 0.00106 2.63978 R6 2.08389 -0.00071 0.00000 -0.00080 -0.00080 2.08309 R7 4.11709 -0.00048 0.00000 -0.00248 -0.00247 4.11462 R8 2.83586 -0.00748 0.00000 -0.03652 -0.03656 2.79930 R9 2.08189 0.00013 0.00000 0.00125 0.00125 2.08314 R10 4.10309 -0.00133 0.00000 -0.04050 -0.04052 4.06257 R11 2.81476 0.00000 0.00000 -0.00467 -0.00459 2.81017 R12 2.06532 -0.00002 0.00000 -0.00075 -0.00075 2.06457 R13 2.66542 -0.00020 0.00000 -0.00728 -0.00733 2.65810 R14 2.81478 0.00093 0.00000 -0.00401 -0.00405 2.81072 R15 2.06489 -0.00040 0.00000 -0.00249 -0.00249 2.06240 R16 2.80606 0.00157 0.00000 0.00798 0.00799 2.81406 R17 2.12772 -0.00041 0.00000 0.00091 0.00091 2.12862 R18 2.12449 -0.00045 0.00000 0.00111 0.00111 2.12560 R19 2.87221 0.00111 0.00000 0.01465 0.01470 2.88691 R20 2.12888 0.00006 0.00000 -0.00112 -0.00112 2.12775 R21 2.12389 -0.00009 0.00000 0.00072 0.00072 2.12462 R22 2.30645 -0.00200 0.00000 -0.00034 -0.00034 2.30612 R23 2.67494 -0.00307 0.00000 -0.02271 -0.02264 2.65230 R24 2.30791 0.00114 0.00000 -0.00278 -0.00278 2.30513 R25 2.64227 0.00865 0.00000 0.05328 0.05330 2.69557 A1 2.10114 -0.00008 0.00000 0.00099 0.00111 2.10225 A2 2.10530 0.00006 0.00000 0.00601 0.00615 2.11145 A3 2.06349 0.00005 0.00000 -0.00668 -0.00692 2.05657 A4 2.10317 -0.00007 0.00000 -0.00686 -0.00663 2.09654 A5 2.05793 0.00026 0.00000 0.01071 0.01036 2.06829 A6 2.11057 -0.00018 0.00000 -0.00514 -0.00502 2.10555 A7 2.10316 0.00027 0.00000 0.01401 0.01401 2.11717 A8 1.60677 -0.00068 0.00000 -0.01284 -0.01283 1.59394 A9 2.09121 0.00031 0.00000 -0.00852 -0.00865 2.08256 A10 1.70094 0.00005 0.00000 0.01135 0.01177 1.71270 A11 2.02336 -0.00057 0.00000 -0.00728 -0.00710 2.01626 A12 1.74584 0.00068 0.00000 0.00723 0.00667 1.75251 A13 2.10702 -0.00024 0.00000 -0.03745 -0.03770 2.06932 A14 1.65375 -0.00043 0.00000 -0.01740 -0.01749 1.63626 A15 2.07893 -0.00044 0.00000 0.00911 0.00903 2.08796 A16 1.70247 -0.00034 0.00000 -0.00817 -0.00837 1.69410 A17 2.01868 0.00085 0.00000 0.03421 0.03446 2.05314 A18 1.72894 0.00035 0.00000 0.01093 0.01038 1.73931 A19 1.55125 -0.00022 0.00000 0.00299 0.00340 1.55465 A20 1.87848 -0.00005 0.00000 -0.00854 -0.00928 1.86920 A21 1.78592 -0.00020 0.00000 -0.03511 -0.03480 1.75112 A22 2.19259 0.00032 0.00000 0.01927 0.01928 2.21187 A23 2.09795 -0.00039 0.00000 -0.00937 -0.00989 2.08806 A24 1.85967 0.00030 0.00000 0.00989 0.00956 1.86923 A25 1.86376 -0.00019 0.00000 0.02104 0.02020 1.88396 A26 1.58120 0.00010 0.00000 -0.01370 -0.01383 1.56736 A27 1.69484 0.00013 0.00000 -0.01745 -0.01697 1.67787 A28 2.19680 0.00000 0.00000 0.01692 0.01711 2.21391 A29 1.87386 0.00029 0.00000 -0.00358 -0.00357 1.87029 A30 2.11334 -0.00033 0.00000 -0.00921 -0.00936 2.10398 A31 1.87353 -0.00060 0.00000 -0.00459 -0.00416 1.86936 A32 1.92146 -0.00039 0.00000 -0.00488 -0.00457 1.91689 A33 1.97783 0.00132 0.00000 0.02211 0.02101 1.99883 A34 1.85439 0.00030 0.00000 0.00322 0.00299 1.85739 A35 1.90818 -0.00031 0.00000 -0.00542 -0.00486 1.90332 A36 1.92366 -0.00038 0.00000 -0.01140 -0.01133 1.91233 A37 1.98122 -0.00127 0.00000 -0.01540 -0.01640 1.96481 A38 1.87302 0.00004 0.00000 -0.00305 -0.00281 1.87021 A39 1.91986 0.00095 0.00000 0.01696 0.01722 1.93707 A40 1.89843 0.00065 0.00000 0.02235 0.02321 1.92164 A41 1.92876 -0.00005 0.00000 -0.01705 -0.01717 1.91159 A42 1.85746 -0.00026 0.00000 -0.00241 -0.00249 1.85496 A43 2.35544 0.00046 0.00000 -0.00145 -0.00138 2.35406 A44 1.89474 0.00192 0.00000 0.01359 0.01335 1.90809 A45 2.03298 -0.00238 0.00000 -0.01203 -0.01196 2.02102 A46 2.35277 -0.00096 0.00000 -0.00096 -0.00100 2.35177 A47 1.90870 -0.00100 0.00000 -0.00993 -0.01038 1.89832 A48 2.02170 0.00196 0.00000 0.01106 0.01102 2.03272 A49 1.88729 -0.00151 0.00000 -0.00960 -0.00984 1.87745 D1 -0.00613 0.00002 0.00000 0.00861 0.00878 0.00264 D2 -2.98672 -0.00002 0.00000 0.01803 0.01797 -2.96875 D3 2.96232 0.00017 0.00000 0.01123 0.01162 2.97395 D4 -0.01826 0.00012 0.00000 0.02065 0.02082 0.00256 D5 0.03014 0.00005 0.00000 -0.00512 -0.00518 0.02496 D6 1.77371 -0.00027 0.00000 0.00234 0.00268 1.77639 D7 -2.71534 0.00016 0.00000 0.00169 0.00150 -2.71384 D8 -2.93789 -0.00008 0.00000 -0.00723 -0.00751 -2.94540 D9 -1.19432 -0.00040 0.00000 0.00023 0.00034 -1.19397 D10 0.59981 0.00003 0.00000 -0.00042 -0.00083 0.59898 D11 2.95749 -0.00021 0.00000 -0.01535 -0.01442 2.94306 D12 1.18261 0.00051 0.00000 0.01295 0.01271 1.19532 D13 -0.61738 0.00045 0.00000 0.00855 0.00915 -0.60823 D14 -0.02238 -0.00027 0.00000 -0.00573 -0.00504 -0.02742 D15 -1.79726 0.00045 0.00000 0.02257 0.02210 -1.77516 D16 2.68594 0.00039 0.00000 0.01817 0.01853 2.70447 D17 1.14428 -0.00024 0.00000 -0.04064 -0.04057 1.10371 D18 -1.08910 -0.00024 0.00000 -0.05869 -0.05856 -1.14766 D19 3.07452 0.00007 0.00000 -0.04573 -0.04595 3.02857 D20 -3.02483 -0.00008 0.00000 -0.02727 -0.02723 -3.05206 D21 1.02498 -0.00008 0.00000 -0.04532 -0.04522 0.97976 D22 -1.09459 0.00023 0.00000 -0.03237 -0.03261 -1.12720 D23 -0.96362 -0.00050 0.00000 -0.03005 -0.02972 -0.99335 D24 3.08619 -0.00050 0.00000 -0.04810 -0.04772 3.03847 D25 0.96662 -0.00019 0.00000 -0.03514 -0.03510 0.93151 D26 1.58807 0.00018 0.00000 -0.05468 -0.05466 1.53341 D27 -2.68383 0.00000 0.00000 -0.05593 -0.05575 -2.73958 D28 -0.52057 0.00017 0.00000 -0.05845 -0.05880 -0.57937 D29 -1.17489 0.00012 0.00000 -0.05289 -0.05306 -1.22795 D30 0.83639 -0.00006 0.00000 -0.05414 -0.05415 0.78224 D31 2.99965 0.00010 0.00000 -0.05666 -0.05720 2.94246 D32 -2.98036 -0.00014 0.00000 -0.06771 -0.06805 -3.04842 D33 -0.96908 -0.00031 0.00000 -0.06895 -0.06914 -1.03822 D34 1.19418 -0.00015 0.00000 -0.07148 -0.07218 1.12199 D35 1.30218 -0.00017 0.00000 -0.03015 -0.02987 1.27231 D36 -0.91851 -0.00042 0.00000 -0.05010 -0.04976 -0.96827 D37 -2.87412 -0.00065 0.00000 -0.04283 -0.04262 -2.91674 D38 -0.82503 0.00023 0.00000 0.01331 0.01337 -0.81165 D39 -3.04572 -0.00002 0.00000 -0.00664 -0.00652 -3.05224 D40 1.28185 -0.00025 0.00000 0.00063 0.00063 1.28248 D41 -2.87774 -0.00066 0.00000 -0.02275 -0.02278 -2.90052 D42 1.18476 -0.00090 0.00000 -0.04270 -0.04267 1.14208 D43 -0.77086 -0.00114 0.00000 -0.03543 -0.03553 -0.80639 D44 0.64447 -0.00045 0.00000 -0.06961 -0.06900 0.57547 D45 -1.45370 -0.00051 0.00000 -0.08604 -0.08600 -1.53970 D46 2.81569 -0.00072 0.00000 -0.09028 -0.09045 2.72524 D47 -2.90908 -0.00007 0.00000 -0.06395 -0.06301 -2.97209 D48 1.27594 -0.00013 0.00000 -0.08037 -0.08001 1.19593 D49 -0.73786 -0.00034 0.00000 -0.08462 -0.08446 -0.82232 D50 -1.11225 -0.00003 0.00000 -0.05811 -0.05707 -1.16932 D51 3.07277 -0.00010 0.00000 -0.07454 -0.07407 2.99870 D52 1.05897 -0.00030 0.00000 -0.07878 -0.07852 0.98045 D53 -0.12965 0.00019 0.00000 0.05681 0.05724 -0.07240 D54 1.67476 0.00017 0.00000 0.06397 0.06410 1.73886 D55 -1.93224 0.00001 0.00000 0.06939 0.06973 -1.86251 D56 -1.90435 0.00037 0.00000 0.05057 0.05117 -1.85318 D57 -0.09994 0.00035 0.00000 0.05773 0.05802 -0.04192 D58 2.57625 0.00018 0.00000 0.06315 0.06365 2.63990 D59 1.77545 0.00007 0.00000 0.01778 0.01815 1.79360 D60 -2.70333 0.00005 0.00000 0.02494 0.02501 -2.67832 D61 -0.02714 -0.00011 0.00000 0.03037 0.03064 0.00349 D62 -1.15154 -0.00014 0.00000 -0.10530 -0.10597 -1.25751 D63 1.98407 0.00015 0.00000 -0.06789 -0.06847 1.91560 D64 0.52349 -0.00064 0.00000 -0.12572 -0.12526 0.39823 D65 -2.62409 -0.00034 0.00000 -0.08831 -0.08777 -2.71185 D66 -3.12116 -0.00012 0.00000 -0.08490 -0.08480 3.07723 D67 0.01445 0.00018 0.00000 -0.04749 -0.04730 -0.03285 D68 1.26017 -0.00007 0.00000 -0.03533 -0.03482 1.22534 D69 -1.89061 0.00014 0.00000 -0.01908 -0.01820 -1.90881 D70 -3.10114 -0.00016 0.00000 -0.02017 -0.02035 -3.12149 D71 0.03127 0.00006 0.00000 -0.00392 -0.00373 0.02754 D72 -0.39815 -0.00021 0.00000 -0.00675 -0.00677 -0.40492 D73 2.73426 0.00000 0.00000 0.00949 0.00985 2.74411 D74 -0.08207 0.00008 0.00000 0.08423 0.08452 0.00245 D75 2.00165 -0.00023 0.00000 0.08604 0.08635 2.08800 D76 -2.24847 -0.00018 0.00000 0.08660 0.08698 -2.16149 D77 -2.17102 0.00021 0.00000 0.07946 0.07950 -2.09151 D78 -0.08730 -0.00010 0.00000 0.08127 0.08133 -0.00597 D79 1.94577 -0.00006 0.00000 0.08183 0.08196 2.02773 D80 2.07999 0.00024 0.00000 0.08529 0.08511 2.16510 D81 -2.11948 -0.00007 0.00000 0.08711 0.08694 -2.03254 D82 -0.08641 -0.00003 0.00000 0.08766 0.08757 0.00117 D83 -0.02207 0.00010 0.00000 -0.02591 -0.02577 -0.04784 D84 3.11226 0.00028 0.00000 -0.01304 -0.01265 3.09961 D85 0.00516 -0.00017 0.00000 0.04512 0.04472 0.04988 D86 -3.14115 0.00005 0.00000 0.07458 0.07443 -3.06671 Item Value Threshold Converged? Maximum Force 0.008648 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.226644 0.001800 NO RMS Displacement 0.055522 0.001200 NO Predicted change in Energy=-1.164297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153249 0.645028 -0.562560 2 1 0 1.554147 1.164356 -1.445082 3 6 0 1.047295 -0.747739 -0.548184 4 1 0 1.367589 -1.334633 -1.421297 5 6 0 0.551016 1.353517 0.473736 6 1 0 0.438311 2.449138 0.428727 7 6 0 0.344477 -1.352084 0.496888 8 1 0 0.095584 -2.422830 0.414822 9 6 0 -1.557267 -0.588071 -0.152244 10 1 0 -1.539831 -1.298989 -0.981636 11 6 0 -1.432968 0.810271 -0.240123 12 1 0 -1.263899 1.396735 -1.144876 13 6 0 0.517529 0.763708 1.832164 14 1 0 1.470961 1.067972 2.349088 15 1 0 -0.324120 1.217509 2.424544 16 6 0 0.399508 -0.759166 1.859538 17 1 0 1.291325 -1.207112 2.380870 18 1 0 -0.500797 -1.055489 2.464261 19 6 0 -2.180299 1.390900 0.909610 20 6 0 -2.385506 -0.878890 1.048471 21 8 0 -2.412899 2.522761 1.302071 22 8 0 -2.841592 -1.891890 1.552241 23 8 0 -2.710785 0.352505 1.690790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099665 0.000000 3 C 1.396866 2.171965 0.000000 4 H 2.168508 2.506055 1.099708 0.000000 5 C 1.392319 2.173457 2.388700 3.388818 0.000000 6 H 2.179128 2.531188 3.397828 4.313127 1.102321 7 C 2.401042 3.401032 1.396912 2.174051 2.713572 8 H 3.389054 4.295876 2.153849 2.484653 3.804168 9 C 3.005959 3.797805 2.639319 3.274543 2.933678 10 H 3.347762 3.981903 2.680481 2.940691 3.677708 11 C 2.611473 3.240394 2.945165 3.720068 2.177361 12 H 2.597453 2.843502 3.208804 3.802829 2.432218 13 C 2.480510 3.460554 2.869003 3.963665 1.481325 14 H 2.959310 3.796305 3.445357 4.472024 2.108265 15 H 3.381294 4.301711 3.818388 4.915872 2.142432 16 C 2.899387 3.994200 2.493368 3.468749 2.531172 17 H 3.480413 4.508974 2.974884 3.805069 3.277506 18 H 3.845682 4.943021 3.400900 4.320456 3.297243 19 C 3.719698 4.420632 4.137185 5.044716 2.766128 20 C 4.176187 5.090533 3.788222 4.515880 3.733245 21 O 4.440737 5.012940 5.108087 6.048827 3.292121 22 O 5.183348 6.135724 4.565557 5.183597 4.817222 23 O 4.482624 5.355598 4.510732 5.400430 3.622511 6 7 8 9 10 6 H 0.000000 7 C 3.802991 0.000000 8 H 4.884028 1.102352 0.000000 9 C 3.680284 2.149818 2.533737 0.000000 10 H 4.466613 2.395719 2.426458 1.092521 0.000000 11 C 2.575835 2.894525 3.635708 1.406603 2.238357 12 H 2.545839 3.583053 4.343953 2.238490 2.714722 13 C 2.194672 2.507885 3.512965 3.173320 4.050300 14 H 2.581041 3.249043 4.221226 4.262546 5.075539 15 H 2.466069 3.281110 4.179378 3.379438 4.405994 16 C 3.513109 1.487076 2.224265 2.811673 3.482056 17 H 4.231627 2.113511 2.602521 3.861911 4.396628 18 H 4.160256 2.161715 2.534856 2.860193 3.607366 19 C 2.865002 3.750839 4.468668 2.330671 3.350002 20 C 4.408378 2.825059 2.990162 1.487371 2.238970 21 O 2.982876 4.823470 5.615921 3.538985 4.536887 22 O 5.555589 3.399440 3.194155 2.500941 2.909751 23 O 3.988167 3.696707 4.148046 2.368978 3.352674 11 12 13 14 15 11 C 0.000000 12 H 1.091376 0.000000 13 C 2.846222 3.526609 0.000000 14 H 3.899131 4.449194 1.126418 0.000000 15 H 2.914762 3.695411 1.124821 1.802878 0.000000 16 C 3.198386 4.054791 1.527686 2.173960 2.179475 17 H 4.284999 5.073468 2.187230 2.282387 2.913822 18 H 3.415215 4.429626 2.178534 2.900031 2.280199 19 C 1.489134 2.249608 2.919375 3.938030 2.402184 20 C 2.328319 3.353691 3.426356 4.511564 3.246194 21 O 2.504246 2.928427 3.458710 4.277502 2.706774 22 O 3.535317 4.536365 4.291184 5.290923 4.094745 23 O 2.360252 3.350357 3.257466 4.293279 2.642498 16 17 18 19 20 16 C 0.000000 17 H 1.125958 0.000000 18 H 1.124298 1.800457 0.000000 19 C 3.490064 4.578913 3.349997 0.000000 20 C 2.903182 3.924551 2.363847 2.283273 0.000000 21 O 4.357917 5.366287 4.220271 1.220344 3.411201 22 O 3.447061 4.270428 2.647767 3.409837 1.219823 23 O 3.307296 4.350345 2.732169 1.403538 1.426434 21 22 23 21 O 0.000000 22 O 4.442466 0.000000 23 O 2.224826 2.252468 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.289799 -0.738850 -0.618231 2 1 0 -2.897548 -1.331583 -1.317211 3 6 0 -2.305952 0.656809 -0.673984 4 1 0 -2.930516 1.172226 -1.418043 5 6 0 -1.337188 -1.345935 0.195729 6 1 0 -1.149274 -2.430994 0.146259 7 6 0 -1.369372 1.365089 0.082667 8 1 0 -1.252077 2.445688 -0.100986 9 6 0 0.296736 0.712039 -1.108688 10 1 0 -0.038286 1.375761 -1.909209 11 6 0 0.273246 -0.694345 -1.116838 12 1 0 -0.116040 -1.337846 -1.907701 13 6 0 -0.936114 -0.685681 1.459662 14 1 0 -1.652449 -1.032825 2.256640 15 1 0 0.083644 -1.044319 1.770618 16 6 0 -0.948114 0.841120 1.409088 17 1 0 -1.670055 1.247901 2.171395 18 1 0 0.065875 1.234519 1.693886 19 6 0 1.387268 -1.157427 -0.243895 20 6 0 1.427487 1.125476 -0.235335 21 8 0 1.827300 -2.246994 0.085429 22 8 0 1.927366 2.194330 0.073922 23 8 0 2.041277 -0.043375 0.304814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181156 0.8934070 0.6821127 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4617519913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999217 -0.024369 -0.001464 0.031149 Ang= -4.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493703544092E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 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 0.001030219 -0.001469359 -0.002092208 2 1 -0.000001326 -0.000082570 0.000116464 3 6 0.000727665 0.000072505 -0.000192320 4 1 -0.000052538 -0.000156508 0.000174215 5 6 0.000539573 0.000878848 -0.003815641 6 1 -0.000000063 0.000080577 -0.001232158 7 6 0.002121627 -0.001133981 -0.004992758 8 1 -0.000446616 -0.000370376 0.003333077 9 6 0.000028750 -0.002038570 0.000040549 10 1 -0.000368145 0.000755722 -0.001394830 11 6 -0.001179177 0.004870285 0.002752376 12 1 -0.000783289 -0.000444268 -0.000948849 13 6 -0.000359843 -0.003977158 0.009018574 14 1 -0.000010385 -0.000353167 0.000470437 15 1 0.000380902 -0.000191743 0.000946642 16 6 0.000124952 0.003420684 -0.000945667 17 1 0.000109621 0.001645821 0.000347271 18 1 0.000815087 -0.000748836 -0.000175951 19 6 0.000508497 -0.000585827 -0.001305784 20 6 -0.004503879 0.008457580 0.003423161 21 8 0.000082234 0.003328575 -0.000222531 22 8 0.000776964 0.002781343 0.001190489 23 8 0.000459170 -0.014739579 -0.004494557 ------------------------------------------------------------------- Cartesian Forces: Max 0.014739579 RMS 0.002920635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011545358 RMS 0.001485725 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 17 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 --- -0.09779 -0.00562 0.00251 0.00718 0.01004 Eigenvalues --- 0.01108 0.01308 0.01468 0.01787 0.02049 Eigenvalues --- 0.02174 0.02679 0.02904 0.03060 0.03178 Eigenvalues --- 0.03348 0.03454 0.03589 0.03764 0.03869 Eigenvalues --- 0.04034 0.04053 0.04299 0.04568 0.05468 Eigenvalues --- 0.06203 0.06385 0.06669 0.07279 0.08012 Eigenvalues --- 0.08657 0.09508 0.09900 0.09915 0.10895 Eigenvalues --- 0.11550 0.13436 0.14542 0.15777 0.19973 Eigenvalues --- 0.23182 0.26809 0.29375 0.30910 0.31263 Eigenvalues --- 0.34296 0.36253 0.37999 0.39006 0.39892 Eigenvalues --- 0.40096 0.40155 0.40241 0.40650 0.40731 Eigenvalues --- 0.42348 0.43535 0.44683 0.47839 0.51211 Eigenvalues --- 0.65916 0.94047 0.95359 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.62489 -0.58788 -0.13699 0.13542 -0.12042 R3 D7 D65 D13 D44 1 0.12029 0.10873 0.10825 -0.10242 0.09875 RFO step: Lambda0=2.364291170D-05 Lambda=-6.76328286D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08814835 RMS(Int)= 0.00319405 Iteration 2 RMS(Cart)= 0.00406829 RMS(Int)= 0.00093223 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00093220 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 -0.00013 0.00000 -0.00109 -0.00109 2.07698 R2 2.63969 -0.00069 0.00000 -0.00074 -0.00075 2.63894 R3 2.63110 0.00252 0.00000 0.01157 0.01164 2.64274 R4 2.07815 -0.00007 0.00000 -0.00067 -0.00067 2.07748 R5 2.63978 -0.00015 0.00000 -0.01061 -0.01069 2.62909 R6 2.08309 0.00013 0.00000 -0.00022 -0.00022 2.08287 R7 4.11462 0.00191 0.00000 -0.02188 -0.02210 4.09252 R8 2.79930 0.00770 0.00000 0.02865 0.02881 2.82811 R9 2.08314 0.00021 0.00000 0.00159 0.00159 2.08474 R10 4.06257 0.00312 0.00000 0.03906 0.03895 4.10152 R11 2.81017 0.00193 0.00000 0.01068 0.01095 2.82111 R12 2.06457 0.00056 0.00000 -0.00040 -0.00040 2.06416 R13 2.65810 0.00185 0.00000 0.01486 0.01438 2.67247 R14 2.81072 0.00097 0.00000 0.00711 0.00701 2.81774 R15 2.06240 0.00043 0.00000 0.00327 0.00327 2.06567 R16 2.81406 -0.00133 0.00000 -0.00376 -0.00366 2.81040 R17 2.12862 0.00011 0.00000 0.00002 0.00002 2.12864 R18 2.12560 0.00014 0.00000 -0.00054 -0.00054 2.12507 R19 2.88691 -0.00353 0.00000 -0.02585 -0.02527 2.86164 R20 2.12775 -0.00041 0.00000 -0.00022 -0.00022 2.12753 R21 2.12462 -0.00055 0.00000 0.00044 0.00044 2.12506 R22 2.30612 0.00300 0.00000 0.00125 0.00125 2.30737 R23 2.65230 0.00368 0.00000 0.03590 0.03590 2.68821 R24 2.30513 -0.00211 0.00000 0.00203 0.00203 2.30716 R25 2.69557 -0.01155 0.00000 -0.09013 -0.09020 2.60537 A1 2.10225 0.00005 0.00000 0.00178 0.00178 2.10403 A2 2.11145 0.00008 0.00000 -0.00541 -0.00527 2.10618 A3 2.05657 -0.00010 0.00000 0.00468 0.00437 2.06094 A4 2.09654 0.00039 0.00000 0.01433 0.01434 2.11088 A5 2.06829 -0.00020 0.00000 -0.01682 -0.01732 2.05097 A6 2.10555 -0.00014 0.00000 0.00185 0.00215 2.10770 A7 2.11717 -0.00044 0.00000 -0.04146 -0.04141 2.07576 A8 1.59394 -0.00024 0.00000 0.03876 0.03843 1.63237 A9 2.08256 0.00017 0.00000 0.01686 0.01679 2.09935 A10 1.71270 -0.00077 0.00000 -0.01977 -0.01784 1.69486 A11 2.01626 0.00021 0.00000 0.01830 0.01838 2.03464 A12 1.75251 0.00116 0.00000 -0.00575 -0.00768 1.74483 A13 2.06932 0.00096 0.00000 0.05186 0.05191 2.12123 A14 1.63626 -0.00009 0.00000 -0.02671 -0.02768 1.60858 A15 2.08796 0.00029 0.00000 0.00796 0.00815 2.09611 A16 1.69410 0.00040 0.00000 0.02205 0.02374 1.71783 A17 2.05314 -0.00150 0.00000 -0.05852 -0.05849 1.99465 A18 1.73931 0.00039 0.00000 0.00495 0.00422 1.74354 A19 1.55465 -0.00035 0.00000 0.00873 0.01021 1.56486 A20 1.86920 -0.00024 0.00000 0.00572 0.00159 1.87079 A21 1.75112 0.00168 0.00000 -0.03285 -0.03108 1.72005 A22 2.21187 0.00028 0.00000 -0.00104 -0.00050 2.21136 A23 2.08806 0.00045 0.00000 0.01703 0.01680 2.10485 A24 1.86923 -0.00114 0.00000 -0.00762 -0.00765 1.86158 A25 1.88396 -0.00071 0.00000 -0.01000 -0.01419 1.86977 A26 1.56736 0.00020 0.00000 0.01088 0.01249 1.57986 A27 1.67787 0.00156 0.00000 0.07333 0.07488 1.75275 A28 2.21391 -0.00012 0.00000 -0.02561 -0.02535 2.18856 A29 1.87029 -0.00078 0.00000 -0.00656 -0.00665 1.86364 A30 2.10398 0.00051 0.00000 0.00124 -0.00136 2.10262 A31 1.86936 0.00128 0.00000 0.01912 0.01893 1.88829 A32 1.91689 0.00124 0.00000 0.02162 0.02215 1.93905 A33 1.99883 -0.00266 0.00000 -0.04496 -0.04538 1.95346 A34 1.85739 -0.00064 0.00000 -0.01824 -0.01857 1.83882 A35 1.90332 0.00019 0.00000 0.00828 0.00909 1.91242 A36 1.91233 0.00072 0.00000 0.01550 0.01541 1.92774 A37 1.96481 0.00238 0.00000 0.03728 0.03686 2.00167 A38 1.87021 0.00005 0.00000 0.00579 0.00644 1.87665 A39 1.93707 -0.00094 0.00000 -0.02855 -0.02894 1.90814 A40 1.92164 -0.00159 0.00000 -0.03083 -0.03075 1.89089 A41 1.91159 -0.00035 0.00000 0.01145 0.01178 1.92337 A42 1.85496 0.00030 0.00000 0.00210 0.00202 1.85698 A43 2.35406 -0.00085 0.00000 -0.00021 -0.00017 2.35389 A44 1.90809 -0.00166 0.00000 -0.01574 -0.01582 1.89228 A45 2.02102 0.00251 0.00000 0.01595 0.01599 2.03700 A46 2.35177 0.00152 0.00000 -0.00127 -0.00126 2.35050 A47 1.89832 0.00172 0.00000 0.01408 0.01350 1.91183 A48 2.03272 -0.00323 0.00000 -0.01368 -0.01357 2.01915 A49 1.87745 0.00188 0.00000 0.01399 0.01378 1.89122 D1 0.00264 0.00006 0.00000 -0.00020 -0.00044 0.00220 D2 -2.96875 -0.00017 0.00000 0.00383 0.00475 -2.96400 D3 2.97395 0.00029 0.00000 0.00610 0.00493 2.97888 D4 0.00256 0.00005 0.00000 0.01013 0.01012 0.01267 D5 0.02496 0.00032 0.00000 0.00275 0.00291 0.02787 D6 1.77639 -0.00079 0.00000 -0.00201 -0.00106 1.77533 D7 -2.71384 0.00043 0.00000 0.01640 0.01596 -2.69789 D8 -2.94540 0.00010 0.00000 -0.00433 -0.00319 -2.94860 D9 -1.19397 -0.00102 0.00000 -0.00909 -0.00716 -1.20114 D10 0.59898 0.00021 0.00000 0.00932 0.00986 0.60884 D11 2.94306 0.00092 0.00000 0.02580 0.02418 2.96724 D12 1.19532 0.00035 0.00000 0.00702 0.00464 1.19997 D13 -0.60823 -0.00010 0.00000 0.01566 0.01484 -0.59339 D14 -0.02742 0.00062 0.00000 0.02861 0.02812 0.00070 D15 -1.77516 0.00006 0.00000 0.00983 0.00859 -1.76657 D16 2.70447 -0.00040 0.00000 0.01846 0.01879 2.72326 D17 1.10371 0.00011 0.00000 -0.12863 -0.12836 0.97535 D18 -1.14766 0.00034 0.00000 -0.10283 -0.10248 -1.25014 D19 3.02857 -0.00029 0.00000 -0.10980 -0.11002 2.91854 D20 -3.05206 -0.00047 0.00000 -0.16601 -0.16583 3.06530 D21 0.97976 -0.00024 0.00000 -0.14021 -0.13995 0.83981 D22 -1.12720 -0.00087 0.00000 -0.14718 -0.14749 -1.27470 D23 -0.99335 -0.00017 0.00000 -0.15391 -0.15344 -1.14679 D24 3.03847 0.00006 0.00000 -0.12811 -0.12757 2.91090 D25 0.93151 -0.00057 0.00000 -0.13508 -0.13511 0.79640 D26 1.53341 -0.00049 0.00000 -0.03338 -0.03332 1.50009 D27 -2.73958 0.00007 0.00000 -0.03348 -0.03311 -2.77269 D28 -0.57937 0.00004 0.00000 -0.02911 -0.02932 -0.60868 D29 -1.22795 -0.00024 0.00000 -0.00700 -0.00715 -1.23510 D30 0.78224 0.00033 0.00000 -0.00711 -0.00694 0.77530 D31 2.94246 0.00030 0.00000 -0.00273 -0.00315 2.93931 D32 -3.04842 -0.00004 0.00000 0.01316 0.01205 -3.03637 D33 -1.03822 0.00052 0.00000 0.01306 0.01225 -1.02597 D34 1.12199 0.00049 0.00000 0.01744 0.01605 1.13804 D35 1.27231 -0.00044 0.00000 -0.13655 -0.13682 1.13549 D36 -0.96827 -0.00056 0.00000 -0.14002 -0.14058 -1.10885 D37 -2.91674 0.00009 0.00000 -0.12026 -0.12047 -3.03721 D38 -0.81165 -0.00146 0.00000 -0.18775 -0.18785 -0.99950 D39 -3.05224 -0.00157 0.00000 -0.19123 -0.19161 3.03934 D40 1.28248 -0.00092 0.00000 -0.17147 -0.17150 1.11098 D41 -2.90052 -0.00009 0.00000 -0.13381 -0.13418 -3.03470 D42 1.14208 -0.00021 0.00000 -0.13729 -0.13794 1.00414 D43 -0.80639 0.00044 0.00000 -0.11753 -0.11783 -0.92421 D44 0.57547 0.00036 0.00000 -0.03245 -0.03275 0.54272 D45 -1.53970 0.00084 0.00000 -0.02082 -0.02160 -1.56130 D46 2.72524 0.00094 0.00000 -0.01162 -0.01253 2.71271 D47 -2.97209 -0.00009 0.00000 -0.01718 -0.01706 -2.98916 D48 1.19593 0.00039 0.00000 -0.00556 -0.00591 1.19001 D49 -0.82232 0.00049 0.00000 0.00365 0.00316 -0.81916 D50 -1.16932 0.00015 0.00000 -0.00604 -0.00473 -1.17405 D51 2.99870 0.00063 0.00000 0.00558 0.00642 3.00511 D52 0.98045 0.00074 0.00000 0.01479 0.01549 0.99594 D53 -0.07240 -0.00020 0.00000 0.14449 0.14365 0.07125 D54 1.73886 -0.00059 0.00000 0.13744 0.13591 1.87477 D55 -1.86251 -0.00137 0.00000 0.06883 0.06801 -1.79450 D56 -1.85318 0.00034 0.00000 0.12859 0.12892 -1.72426 D57 -0.04192 -0.00006 0.00000 0.12154 0.12118 0.07926 D58 2.63990 -0.00083 0.00000 0.05293 0.05328 2.69318 D59 1.79360 0.00112 0.00000 0.10672 0.10634 1.89994 D60 -2.67832 0.00072 0.00000 0.09967 0.09859 -2.57973 D61 0.00349 -0.00005 0.00000 0.03106 0.03069 0.03419 D62 -1.25751 0.00028 0.00000 -0.09167 -0.09386 -1.35137 D63 1.91560 0.00015 0.00000 -0.05475 -0.05773 1.85787 D64 0.39823 0.00095 0.00000 -0.09675 -0.09676 0.30146 D65 -2.71185 0.00083 0.00000 -0.05983 -0.06063 -2.77248 D66 3.07723 0.00023 0.00000 -0.08225 -0.08119 2.99604 D67 -0.03285 0.00010 0.00000 -0.04533 -0.04506 -0.07791 D68 1.22534 0.00056 0.00000 -0.02164 -0.01923 1.20611 D69 -1.90881 0.00013 0.00000 -0.02352 -0.02102 -1.92983 D70 -3.12149 0.00020 0.00000 -0.00664 -0.00764 -3.12913 D71 0.02754 -0.00023 0.00000 -0.00851 -0.00942 0.01812 D72 -0.40492 -0.00068 0.00000 -0.07837 -0.07899 -0.48391 D73 2.74411 -0.00111 0.00000 -0.08024 -0.08078 2.66333 D74 0.00245 0.00000 0.00000 0.04210 0.04194 0.04439 D75 2.08800 0.00055 0.00000 0.05276 0.05253 2.14053 D76 -2.16149 -0.00021 0.00000 0.04416 0.04396 -2.11752 D77 -2.09151 -0.00001 0.00000 0.04132 0.04118 -2.05034 D78 -0.00597 0.00053 0.00000 0.05198 0.05177 0.04581 D79 2.02773 -0.00022 0.00000 0.04338 0.04321 2.07094 D80 2.16510 0.00025 0.00000 0.04985 0.04961 2.21471 D81 -2.03254 0.00080 0.00000 0.06052 0.06021 -1.97233 D82 0.00117 0.00004 0.00000 0.05192 0.05164 0.05280 D83 -0.04784 0.00020 0.00000 -0.02056 -0.01964 -0.06747 D84 3.09961 -0.00013 0.00000 -0.02199 -0.02101 3.07860 D85 0.04988 -0.00018 0.00000 0.04030 0.03963 0.08951 D86 -3.06671 -0.00036 0.00000 0.06945 0.06800 -2.99872 Item Value Threshold Converged? Maximum Force 0.011545 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.412293 0.001800 NO RMS Displacement 0.088244 0.001200 NO Predicted change in Energy=-4.398634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161897 0.588290 -0.596633 2 1 0 1.558519 1.077994 -1.497122 3 6 0 1.043053 -0.801901 -0.538582 4 1 0 1.344603 -1.431006 -1.388211 5 6 0 0.581567 1.342021 0.428473 6 1 0 0.503512 2.434861 0.308190 7 6 0 0.338671 -1.342525 0.532473 8 1 0 0.063878 -2.410535 0.562210 9 6 0 -1.544608 -0.549889 -0.199484 10 1 0 -1.469487 -1.198086 -1.075461 11 6 0 -1.440238 0.860334 -0.180124 12 1 0 -1.338108 1.499798 -1.060770 13 6 0 0.561479 0.819647 1.830773 14 1 0 1.533048 1.102795 2.325467 15 1 0 -0.239869 1.322540 2.438656 16 6 0 0.390937 -0.684481 1.871467 17 1 0 1.262531 -1.124794 2.431794 18 1 0 -0.531217 -0.955068 2.455411 19 6 0 -2.198664 1.330659 1.009559 20 6 0 -2.408814 -0.930474 0.954478 21 8 0 -2.447137 2.422536 1.496308 22 8 0 -2.925391 -1.969534 1.334066 23 8 0 -2.719132 0.194327 1.688880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099091 0.000000 3 C 1.396469 2.172214 0.000000 4 H 2.176587 2.520457 1.099353 0.000000 5 C 1.398477 2.175331 2.396783 3.401801 0.000000 6 H 2.159167 2.492645 3.388917 4.304665 1.102207 7 C 2.383407 3.386178 1.391254 2.169968 2.697518 8 H 3.397279 4.317943 2.181335 2.530588 3.790457 9 C 2.962827 3.736745 2.621924 3.246072 2.914494 10 H 3.216301 3.811451 2.599626 2.840980 3.594549 11 C 2.649263 3.282438 3.009693 3.803295 2.165666 12 H 2.701166 2.959522 3.352675 3.986699 2.434727 13 C 2.511240 3.483636 2.911215 4.005070 1.496570 14 H 2.990174 3.822755 3.474297 4.499674 2.135680 15 H 3.423018 4.334092 3.875962 4.973679 2.171629 16 C 2.881986 3.977055 2.499476 3.477396 2.495052 17 H 3.480827 4.514008 2.995924 3.833138 3.249952 18 H 3.816223 4.911502 3.386115 4.303330 3.259353 19 C 3.797938 4.523684 4.177712 5.092233 2.840330 20 C 4.178824 5.077797 3.763130 4.452738 3.792532 21 O 4.557410 5.178194 5.169061 6.127604 3.388337 22 O 5.193841 6.116249 4.540784 5.092510 4.907673 23 O 4.521191 5.406457 4.484205 5.350154 3.714895 6 7 8 9 10 6 H 0.000000 7 C 3.787628 0.000000 8 H 4.871926 1.103195 0.000000 9 C 3.655306 2.170431 2.574764 0.000000 10 H 4.359532 2.423994 2.550138 1.092308 0.000000 11 C 2.548677 2.919743 3.675868 1.414212 2.244899 12 H 2.477895 3.664534 4.459857 2.232861 2.701120 13 C 2.220481 2.531840 3.505842 3.230042 4.079493 14 H 2.627499 3.258981 4.196549 4.310302 5.086804 15 H 2.515703 3.327283 4.189171 3.488282 4.496057 16 C 3.490961 1.492869 2.190977 2.837831 3.522691 17 H 4.213900 2.123286 2.566173 3.890266 4.446361 18 H 4.144013 2.145813 2.461043 2.870470 3.661483 19 C 3.002156 3.716395 4.394968 2.329385 3.357612 20 C 4.497201 2.810080 2.908378 1.491082 2.252688 21 O 3.180897 4.781776 5.525966 3.539149 4.547383 22 O 5.675253 3.419034 3.118650 2.504742 2.919008 23 O 4.160738 3.612389 3.974901 2.345055 3.337964 11 12 13 14 15 11 C 0.000000 12 H 1.093106 0.000000 13 C 2.837646 3.525912 0.000000 14 H 3.895793 4.457326 1.126429 0.000000 15 H 2.917624 3.671993 1.124536 1.790066 0.000000 16 C 3.154153 4.044587 1.514313 2.169076 2.178934 17 H 4.250625 5.084271 2.152569 2.246472 2.871707 18 H 3.326867 4.363595 2.175723 2.917683 2.296227 19 C 1.487200 2.248428 2.924707 3.963484 2.424718 20 C 2.330763 3.333745 3.557170 4.642421 3.461673 21 O 2.502947 2.935990 3.425331 4.274470 2.640084 22 O 3.536467 4.504549 4.492718 5.504522 4.389749 23 O 2.360575 3.342462 3.342689 4.394496 2.825203 16 17 18 19 20 16 C 0.000000 17 H 1.125841 0.000000 18 H 1.124533 1.801915 0.000000 19 C 3.392596 4.475698 3.177328 0.000000 20 C 2.956347 3.962197 2.403909 2.271546 0.000000 21 O 4.224803 5.217310 3.999854 1.221007 3.396722 22 O 3.596970 4.411041 2.831718 3.394806 1.220895 23 O 3.237001 4.259771 2.587596 1.422538 1.378703 21 22 23 21 O 0.000000 22 O 4.421010 0.000000 23 O 2.252993 2.202437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.346283 -0.509747 -0.726818 2 1 0 -2.980163 -0.960756 -1.503212 3 6 0 -2.260075 0.878142 -0.598535 4 1 0 -2.823873 1.543791 -1.267579 5 6 0 -1.459914 -1.295891 0.016193 6 1 0 -1.386803 -2.372817 -0.206845 7 6 0 -1.283116 1.385460 0.252210 8 1 0 -1.046526 2.462579 0.281853 9 6 0 0.316015 0.744864 -1.068089 10 1 0 -0.040583 1.443480 -1.828294 11 6 0 0.267593 -0.667222 -1.128622 12 1 0 -0.074887 -1.252830 -1.985741 13 6 0 -1.034495 -0.865207 1.384861 14 1 0 -1.801979 -1.231913 2.123331 15 1 0 -0.071420 -1.362416 1.684615 16 6 0 -0.907913 0.640132 1.490098 17 1 0 -1.583517 0.995453 2.317639 18 1 0 0.138268 0.921722 1.791408 19 6 0 1.364230 -1.172017 -0.260099 20 6 0 1.475406 1.095975 -0.198686 21 8 0 1.782816 -2.278129 0.043481 22 8 0 2.048850 2.134631 0.089305 23 8 0 2.028683 -0.055657 0.319433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240631 0.8783494 0.6763503 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7612474870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999062 -0.038154 0.002797 0.020282 Ang= -4.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.483544120170E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9990 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 -0.000819458 0.000235717 0.003192551 2 1 -0.000012784 0.000069035 0.000022385 3 6 0.000804116 0.002205163 -0.001774404 4 1 0.000432246 0.000457295 -0.000140889 5 6 0.000688415 0.001506847 0.000383584 6 1 -0.000342960 0.000392591 0.002030245 7 6 -0.002446949 -0.001349766 0.006356828 8 1 0.000117214 0.000322642 -0.002350228 9 6 0.001836418 0.000123026 0.001661901 10 1 -0.001202808 0.001097105 -0.000415524 11 6 0.001242422 -0.004067585 -0.001296568 12 1 0.001096001 0.000295150 0.000773034 13 6 -0.000085748 0.004319232 -0.008181162 14 1 0.000384616 0.000059476 -0.001807565 15 1 -0.000534443 0.000018813 -0.001861057 16 6 -0.000137292 -0.005903705 0.002286145 17 1 0.000071134 -0.001668980 -0.000116683 18 1 0.000216844 0.000304808 0.000871472 19 6 0.000467369 0.000029020 0.002466178 20 6 0.002990100 -0.015553041 -0.014657946 21 8 -0.000486574 -0.005946419 -0.000245158 22 8 0.001562550 -0.007670101 0.000960542 23 8 -0.005840429 0.030723678 0.011842319 ------------------------------------------------------------------- Cartesian Forces: Max 0.030723678 RMS 0.005297633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025882258 RMS 0.002657825 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 13 16 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 --- -0.09661 -0.00071 0.00270 0.00466 0.00837 Eigenvalues --- 0.01065 0.01225 0.01467 0.01788 0.02051 Eigenvalues --- 0.02157 0.02672 0.02927 0.03049 0.03183 Eigenvalues --- 0.03324 0.03483 0.03589 0.03776 0.03857 Eigenvalues --- 0.04010 0.04061 0.04275 0.04595 0.05444 Eigenvalues --- 0.06270 0.06526 0.06639 0.07284 0.08058 Eigenvalues --- 0.08696 0.09521 0.09890 0.10066 0.10866 Eigenvalues --- 0.11527 0.13348 0.14575 0.15838 0.20169 Eigenvalues --- 0.24253 0.27151 0.29884 0.31001 0.32524 Eigenvalues --- 0.34251 0.36750 0.37983 0.38955 0.39894 Eigenvalues --- 0.40094 0.40204 0.40327 0.40651 0.40743 Eigenvalues --- 0.42348 0.43500 0.44698 0.47738 0.51299 Eigenvalues --- 0.65684 0.94391 0.95478 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 R3 1 -0.63147 -0.58139 -0.13621 0.13608 0.12351 D16 D7 D65 D13 D44 1 -0.12020 0.10912 0.10724 -0.10245 0.09793 RFO step: Lambda0=1.147595284D-07 Lambda=-3.83123442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06657671 RMS(Int)= 0.00617931 Iteration 2 RMS(Cart)= 0.00557158 RMS(Int)= 0.00065708 Iteration 3 RMS(Cart)= 0.00008791 RMS(Int)= 0.00065117 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00065117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07698 0.00001 0.00000 0.00057 0.00057 2.07755 R2 2.63894 -0.00054 0.00000 0.00159 0.00203 2.64098 R3 2.64274 -0.00338 0.00000 -0.00566 -0.00536 2.63738 R4 2.07748 -0.00003 0.00000 0.00066 0.00066 2.07814 R5 2.62909 0.00314 0.00000 0.00015 0.00026 2.62934 R6 2.08287 0.00019 0.00000 0.00000 0.00000 2.08287 R7 4.09252 -0.00102 0.00000 0.02722 0.02729 4.11981 R8 2.82811 -0.00700 0.00000 -0.01296 -0.01300 2.81511 R9 2.08474 -0.00040 0.00000 -0.00182 -0.00182 2.08292 R10 4.10152 -0.00025 0.00000 -0.00680 -0.00705 4.09447 R11 2.82111 -0.00143 0.00000 -0.00685 -0.00695 2.81417 R12 2.06416 -0.00040 0.00000 0.00027 0.00027 2.06443 R13 2.67247 0.00025 0.00000 -0.01063 -0.01114 2.66133 R14 2.81774 -0.00047 0.00000 0.00032 0.00001 2.81774 R15 2.06567 -0.00035 0.00000 -0.00058 -0.00058 2.06509 R16 2.81040 0.00256 0.00000 -0.00118 -0.00099 2.80941 R17 2.12864 -0.00045 0.00000 0.00090 0.00090 2.12955 R18 2.12507 -0.00062 0.00000 -0.00220 -0.00220 2.12287 R19 2.86164 0.00581 0.00000 0.01266 0.01250 2.87413 R20 2.12753 0.00065 0.00000 0.00037 0.00037 2.12790 R21 2.12506 0.00020 0.00000 -0.00039 -0.00039 2.12467 R22 2.30737 -0.00532 0.00000 -0.00036 -0.00036 2.30701 R23 2.68821 -0.00671 0.00000 -0.01718 -0.01681 2.67139 R24 2.30716 0.00617 0.00000 0.00020 0.00020 2.30736 R25 2.60537 0.02588 0.00000 0.02959 0.02959 2.63496 A1 2.10403 -0.00029 0.00000 -0.00284 -0.00279 2.10124 A2 2.10618 -0.00046 0.00000 0.00411 0.00420 2.11038 A3 2.06094 0.00072 0.00000 -0.00037 -0.00057 2.06038 A4 2.11088 -0.00109 0.00000 -0.00948 -0.00936 2.10152 A5 2.05097 0.00075 0.00000 0.01201 0.01158 2.06255 A6 2.10770 0.00031 0.00000 -0.00145 -0.00123 2.10648 A7 2.07576 0.00095 0.00000 0.03912 0.03928 2.11505 A8 1.63237 0.00073 0.00000 -0.01130 -0.01162 1.62076 A9 2.09935 -0.00112 0.00000 -0.01950 -0.01946 2.07990 A10 1.69486 0.00053 0.00000 0.00117 0.00184 1.69670 A11 2.03464 0.00006 0.00000 -0.01656 -0.01670 2.01794 A12 1.74483 -0.00098 0.00000 0.00446 0.00396 1.74878 A13 2.12123 -0.00038 0.00000 -0.02212 -0.02171 2.09952 A14 1.60858 -0.00065 0.00000 0.03179 0.03106 1.63964 A15 2.09611 -0.00074 0.00000 -0.01493 -0.01486 2.08125 A16 1.71783 -0.00018 0.00000 -0.03426 -0.03327 1.68456 A17 1.99465 0.00118 0.00000 0.03894 0.03862 2.03327 A18 1.74354 0.00066 0.00000 -0.00600 -0.00588 1.73766 A19 1.56486 0.00078 0.00000 0.00964 0.01015 1.57501 A20 1.87079 0.00001 0.00000 0.00338 0.00185 1.87264 A21 1.72005 -0.00096 0.00000 0.02359 0.02467 1.74471 A22 2.21136 -0.00104 0.00000 -0.00576 -0.00545 2.20591 A23 2.10485 -0.00053 0.00000 -0.01396 -0.01364 2.09121 A24 1.86158 0.00153 0.00000 0.00195 0.00068 1.86225 A25 1.86977 0.00066 0.00000 0.00930 0.00772 1.87749 A26 1.57986 -0.00098 0.00000 -0.03061 -0.03011 1.54974 A27 1.75275 -0.00052 0.00000 -0.01861 -0.01720 1.73555 A28 2.18856 -0.00008 0.00000 0.01461 0.01502 2.20358 A29 1.86364 0.00157 0.00000 0.00665 0.00572 1.86936 A30 2.10262 -0.00109 0.00000 0.00037 -0.00015 2.10248 A31 1.88829 -0.00247 0.00000 -0.01711 -0.01707 1.87122 A32 1.93905 -0.00183 0.00000 -0.01051 -0.01049 1.92856 A33 1.95346 0.00422 0.00000 0.02579 0.02570 1.97916 A34 1.83882 0.00145 0.00000 0.01496 0.01487 1.85369 A35 1.91242 -0.00041 0.00000 -0.01447 -0.01402 1.89840 A36 1.92774 -0.00117 0.00000 -0.00012 -0.00033 1.92741 A37 2.00167 -0.00419 0.00000 -0.01729 -0.01747 1.98421 A38 1.87665 0.00037 0.00000 -0.00494 -0.00479 1.87186 A39 1.90814 0.00186 0.00000 0.01481 0.01477 1.92291 A40 1.89089 0.00227 0.00000 0.01103 0.01115 1.90204 A41 1.92337 0.00079 0.00000 -0.00373 -0.00374 1.91963 A42 1.85698 -0.00091 0.00000 0.00129 0.00126 1.85824 A43 2.35389 0.00104 0.00000 0.00289 0.00389 2.35778 A44 1.89228 0.00418 0.00000 0.00633 0.00427 1.89655 A45 2.03700 -0.00522 0.00000 -0.00927 -0.00828 2.02873 A46 2.35050 -0.00251 0.00000 0.00112 0.00144 2.35194 A47 1.91183 -0.00329 0.00000 -0.00101 -0.00488 1.90694 A48 2.01915 0.00583 0.00000 0.00459 0.00489 2.02404 A49 1.89122 -0.00395 0.00000 -0.00004 -0.00336 1.88786 D1 0.00220 -0.00014 0.00000 -0.00045 -0.00058 0.00162 D2 -2.96400 -0.00001 0.00000 -0.00727 -0.00697 -2.97097 D3 2.97888 -0.00042 0.00000 0.00610 0.00566 2.98453 D4 0.01267 -0.00029 0.00000 -0.00072 -0.00074 0.01193 D5 0.02787 -0.00050 0.00000 0.01117 0.01115 0.03902 D6 1.77533 0.00068 0.00000 0.01236 0.01265 1.78798 D7 -2.69789 -0.00026 0.00000 0.00662 0.00650 -2.69138 D8 -2.94860 -0.00023 0.00000 0.00530 0.00557 -2.94302 D9 -1.20114 0.00095 0.00000 0.00649 0.00708 -1.19406 D10 0.60884 0.00001 0.00000 0.00075 0.00093 0.60976 D11 2.96724 -0.00102 0.00000 -0.03813 -0.03864 2.92860 D12 1.19997 -0.00033 0.00000 -0.01413 -0.01508 1.18489 D13 -0.59339 -0.00059 0.00000 -0.02375 -0.02400 -0.61739 D14 0.00070 -0.00074 0.00000 -0.04408 -0.04420 -0.04349 D15 -1.76657 -0.00005 0.00000 -0.02008 -0.02064 -1.78721 D16 2.72326 -0.00031 0.00000 -0.02970 -0.02956 2.69370 D17 0.97535 -0.00081 0.00000 0.07083 0.07096 1.04631 D18 -1.25014 -0.00050 0.00000 0.06492 0.06479 -1.18535 D19 2.91854 0.00090 0.00000 0.07356 0.07266 2.99121 D20 3.06530 0.00037 0.00000 0.10879 0.10910 -3.10878 D21 0.83981 0.00068 0.00000 0.10288 0.10293 0.94274 D22 -1.27470 0.00208 0.00000 0.11152 0.11080 -1.16389 D23 -1.14679 0.00034 0.00000 0.09289 0.09312 -1.05367 D24 2.91090 0.00065 0.00000 0.08698 0.08695 2.99785 D25 0.79640 0.00205 0.00000 0.09562 0.09482 0.89123 D26 1.50009 0.00019 0.00000 -0.00317 -0.00313 1.49696 D27 -2.77269 -0.00049 0.00000 -0.00084 -0.00069 -2.77338 D28 -0.60868 -0.00028 0.00000 0.01016 0.00999 -0.59869 D29 -1.23510 0.00021 0.00000 -0.02047 -0.02056 -1.25566 D30 0.77530 -0.00047 0.00000 -0.01815 -0.01812 0.75718 D31 2.93931 -0.00026 0.00000 -0.00714 -0.00744 2.93187 D32 -3.03637 0.00013 0.00000 -0.01936 -0.01987 -3.05624 D33 -1.02597 -0.00055 0.00000 -0.01704 -0.01742 -1.04339 D34 1.13804 -0.00034 0.00000 -0.00603 -0.00675 1.13130 D35 1.13549 0.00020 0.00000 0.09075 0.09063 1.22613 D36 -1.10885 0.00100 0.00000 0.09237 0.09202 -1.01684 D37 -3.03721 -0.00029 0.00000 0.08021 0.08102 -2.95619 D38 -0.99950 0.00074 0.00000 0.11174 0.11173 -0.88777 D39 3.03934 0.00155 0.00000 0.11335 0.11311 -3.13074 D40 1.11098 0.00026 0.00000 0.10119 0.10212 1.21310 D41 -3.03470 -0.00061 0.00000 0.08174 0.08158 -2.95312 D42 1.00414 0.00020 0.00000 0.08335 0.08296 1.08711 D43 -0.92421 -0.00109 0.00000 0.07119 0.07197 -0.85224 D44 0.54272 -0.00001 0.00000 0.03295 0.03280 0.57552 D45 -1.56130 -0.00050 0.00000 0.03351 0.03307 -1.52823 D46 2.71271 -0.00058 0.00000 0.02704 0.02658 2.73928 D47 -2.98916 0.00007 0.00000 0.03342 0.03370 -2.95546 D48 1.19001 -0.00042 0.00000 0.03397 0.03397 1.22398 D49 -0.81916 -0.00050 0.00000 0.02750 0.02747 -0.79169 D50 -1.17405 0.00055 0.00000 0.00285 0.00362 -1.17043 D51 3.00511 0.00006 0.00000 0.00341 0.00389 3.00901 D52 0.99594 -0.00002 0.00000 -0.00306 -0.00261 0.99333 D53 0.07125 0.00111 0.00000 -0.08773 -0.08793 -0.01668 D54 1.87477 0.00030 0.00000 -0.11355 -0.11433 1.76045 D55 -1.79450 0.00077 0.00000 -0.07337 -0.07413 -1.86863 D56 -1.72426 0.00056 0.00000 -0.10065 -0.10039 -1.82464 D57 0.07926 -0.00024 0.00000 -0.12647 -0.12678 -0.04752 D58 2.69318 0.00023 0.00000 -0.08629 -0.08659 2.60659 D59 1.89994 0.00065 0.00000 -0.05928 -0.05929 1.84064 D60 -2.57973 -0.00015 0.00000 -0.08509 -0.08569 -2.66542 D61 0.03419 0.00032 0.00000 -0.04491 -0.04549 -0.01131 D62 -1.35137 0.00141 0.00000 0.22809 0.22713 -1.12424 D63 1.85787 0.00045 0.00000 0.13459 0.13307 1.99094 D64 0.30146 0.00164 0.00000 0.25095 0.25091 0.55237 D65 -2.77248 0.00068 0.00000 0.15745 0.15685 -2.61563 D66 2.99604 0.00134 0.00000 0.21499 0.21543 -3.07172 D67 -0.07791 0.00037 0.00000 0.12148 0.12137 0.04346 D68 1.20611 -0.00074 0.00000 -0.05940 -0.05837 1.14774 D69 -1.92983 -0.00113 0.00000 -0.04603 -0.04520 -1.97503 D70 -3.12913 0.00027 0.00000 -0.05454 -0.05502 3.09904 D71 0.01812 -0.00012 0.00000 -0.04117 -0.04185 -0.02374 D72 -0.48391 0.00102 0.00000 -0.01169 -0.01225 -0.49616 D73 2.66333 0.00064 0.00000 0.00168 0.00092 2.66426 D74 0.04439 -0.00025 0.00000 -0.02596 -0.02610 0.01828 D75 2.14053 -0.00085 0.00000 -0.03553 -0.03556 2.10497 D76 -2.11752 -0.00021 0.00000 -0.02972 -0.02973 -2.14725 D77 -2.05034 0.00041 0.00000 -0.01137 -0.01151 -2.06185 D78 0.04581 -0.00019 0.00000 -0.02094 -0.02097 0.02483 D79 2.07094 0.00045 0.00000 -0.01513 -0.01514 2.05580 D80 2.21471 -0.00044 0.00000 -0.02097 -0.02112 2.19359 D81 -1.97233 -0.00104 0.00000 -0.03053 -0.03058 -2.00291 D82 0.05280 -0.00040 0.00000 -0.02473 -0.02475 0.02805 D83 -0.06747 0.00059 0.00000 0.11840 0.11865 0.05118 D84 3.07860 0.00026 0.00000 0.12898 0.12898 -3.07560 D85 0.08951 -0.00061 0.00000 -0.14784 -0.14798 -0.05847 D86 -2.99872 -0.00109 0.00000 -0.22150 -0.22221 3.06226 Item Value Threshold Converged? Maximum Force 0.025882 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.416590 0.001800 NO RMS Displacement 0.068659 0.001200 NO Predicted change in Energy=-2.481773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168220 0.620140 -0.571122 2 1 0 1.583368 1.126003 -1.454536 3 6 0 1.057499 -0.772682 -0.540814 4 1 0 1.385939 -1.375984 -1.399593 5 6 0 0.565854 1.348897 0.455468 6 1 0 0.458221 2.443928 0.390831 7 6 0 0.341539 -1.352279 0.501986 8 1 0 0.059825 -2.417021 0.458635 9 6 0 -1.562638 -0.566494 -0.169765 10 1 0 -1.545690 -1.244722 -1.026017 11 6 0 -1.445074 0.836255 -0.212548 12 1 0 -1.278433 1.443889 -1.105418 13 6 0 0.539846 0.779224 1.831688 14 1 0 1.511376 1.061675 2.327944 15 1 0 -0.273963 1.258026 2.440320 16 6 0 0.400019 -0.735067 1.855990 17 1 0 1.290011 -1.176552 2.386053 18 1 0 -0.505277 -1.027839 2.455020 19 6 0 -2.226861 1.375694 0.931141 20 6 0 -2.407714 -0.889679 1.015450 21 8 0 -2.437139 2.488802 1.386294 22 8 0 -2.773654 -1.922319 1.554515 23 8 0 -2.824243 0.295611 1.620295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099394 0.000000 3 C 1.397544 2.171735 0.000000 4 H 2.172159 2.510366 1.099703 0.000000 5 C 1.395642 2.175576 2.394867 3.396876 0.000000 6 H 2.180746 2.531454 3.402010 4.319491 1.102205 7 C 2.392780 3.392934 1.391389 2.169640 2.710873 8 H 3.393123 4.305163 2.167511 2.509053 3.799764 9 C 3.004459 3.796385 2.654300 3.295734 2.930890 10 H 3.324146 3.949047 2.689765 2.958249 3.657906 11 C 2.646618 3.286024 2.993210 3.783875 2.180110 12 H 2.636313 2.900490 3.269333 3.890643 2.418012 13 C 2.488706 3.465323 2.881864 3.975169 1.489693 14 H 2.952506 3.783712 3.435207 4.455609 2.117233 15 H 3.399349 4.317060 3.844961 4.943502 2.157125 16 C 2.884023 3.977874 2.485632 3.461450 2.516320 17 H 3.462343 4.487533 2.963735 3.792109 3.260285 18 H 3.830661 4.928094 3.388569 4.307662 3.285484 19 C 3.788698 4.502405 4.191562 5.104545 2.833063 20 C 4.193336 5.108086 3.800440 4.523354 3.763896 21 O 4.507992 5.108034 5.153980 6.108491 3.344217 22 O 5.149835 6.109853 4.515507 5.131029 4.802195 23 O 4.565894 5.437939 4.569416 5.444226 3.736174 6 7 8 9 10 6 H 0.000000 7 C 3.799626 0.000000 8 H 4.877718 1.102233 0.000000 9 C 3.668893 2.166703 2.540024 0.000000 10 H 4.430492 2.430637 2.481159 1.092451 0.000000 11 C 2.563438 2.914143 3.646780 1.408316 2.236587 12 H 2.500961 3.609240 4.375365 2.235589 2.703028 13 C 2.203173 2.520067 3.511648 3.199564 4.075818 14 H 2.602338 3.244968 4.207451 4.282411 5.090597 15 H 2.478480 3.309029 4.188611 3.435418 4.460553 16 C 3.500869 1.489194 2.212985 2.825619 3.514469 17 H 4.216712 2.116645 2.601358 3.878399 4.437124 18 H 4.152394 2.153301 2.496942 2.867115 3.639659 19 C 2.939852 3.771299 4.453861 2.329223 3.340815 20 C 4.440346 2.834791 2.954922 1.491085 2.244266 21 O 3.062037 4.822547 5.582336 3.538489 4.533556 22 O 5.555474 3.337243 3.078033 2.505586 2.937036 23 O 4.111134 3.740099 4.126218 2.353548 3.318176 11 12 13 14 15 11 C 0.000000 12 H 1.092797 0.000000 13 C 2.849923 3.517742 0.000000 14 H 3.904550 4.440394 1.126907 0.000000 15 H 2.930375 3.689954 1.123374 1.799616 0.000000 16 C 3.186262 4.041656 1.520926 2.164749 2.183601 17 H 4.276074 5.064976 2.166824 2.249898 2.894154 18 H 3.387327 4.402718 2.178601 2.906735 2.297586 19 C 1.486677 2.247607 2.970090 4.003009 2.470886 20 C 2.326693 3.349462 3.484192 4.570524 3.346010 21 O 2.504276 2.939910 3.461715 4.302809 2.702796 22 O 3.535161 4.543378 4.284208 5.278626 4.140978 23 O 2.356632 3.337301 3.405241 4.459284 2.846509 16 17 18 19 20 16 C 0.000000 17 H 1.126038 0.000000 18 H 1.124328 1.802757 0.000000 19 C 3.494447 4.582480 3.326113 0.000000 20 C 2.934924 3.953988 2.389711 2.274144 0.000000 21 O 4.320117 5.322216 4.152231 1.220815 3.398901 22 O 3.401860 4.214380 2.599334 3.400657 1.221003 23 O 3.393187 4.436298 2.797479 1.413640 1.394363 21 22 23 21 O 0.000000 22 O 4.427135 0.000000 23 O 2.239351 2.219482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.308733 -0.720468 -0.645487 2 1 0 -2.925768 -1.291421 -1.353969 3 6 0 -2.318637 0.676893 -0.665811 4 1 0 -2.944797 1.218621 -1.389553 5 6 0 -1.360582 -1.358490 0.155609 6 1 0 -1.180519 -2.442760 0.073190 7 6 0 -1.374420 1.351809 0.101592 8 1 0 -1.215255 2.433578 -0.037550 9 6 0 0.297848 0.699093 -1.111702 10 1 0 -0.038747 1.340929 -1.929136 11 6 0 0.298358 -0.709183 -1.101053 12 1 0 -0.076750 -1.361596 -1.893427 13 6 0 -0.968684 -0.737132 1.451570 14 1 0 -1.714355 -1.078929 2.224271 15 1 0 0.030813 -1.124727 1.787345 16 6 0 -0.963629 0.783354 1.415291 17 1 0 -1.686210 1.170488 2.187280 18 1 0 0.050967 1.171311 1.705461 19 6 0 1.435397 -1.139615 -0.245437 20 6 0 1.430652 1.134524 -0.245393 21 8 0 1.872314 -2.213932 0.135795 22 8 0 1.849470 2.213136 0.144525 23 8 0 2.115115 0.010770 0.216056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243390 0.8800965 0.6753895 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6175230780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.032563 -0.000181 -0.025499 Ang= 4.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.497183595368E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9989 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 -0.000478447 0.001056835 0.001199174 2 1 -0.000444488 0.000068967 -0.000061913 3 6 0.000729537 0.001953766 -0.003738139 4 1 -0.000144433 0.000301091 -0.000293729 5 6 0.001089754 -0.000974951 -0.000385729 6 1 0.000348130 -0.000306336 -0.000911758 7 6 -0.001533509 -0.001252795 0.001722859 8 1 0.000424405 -0.000185865 0.001200069 9 6 -0.000297487 -0.001232051 -0.000051078 10 1 0.001405650 0.000234437 -0.000258680 11 6 0.001306899 0.001797275 -0.001481305 12 1 -0.000477448 -0.000291248 -0.000017142 13 6 0.000538331 0.000389677 -0.000141030 14 1 -0.000209684 0.000526499 -0.000083661 15 1 -0.000758964 -0.000306312 -0.000547228 16 6 -0.001279883 -0.001278497 0.001527659 17 1 -0.000135660 -0.000311112 0.000243895 18 1 0.000595009 -0.000209132 0.000434220 19 6 0.000342384 0.001084274 0.001204708 20 6 0.003144414 -0.008476195 -0.004271558 21 8 -0.000899625 -0.002232301 -0.001016703 22 8 -0.001417475 -0.002792185 -0.000981892 23 8 -0.001847411 0.012436159 0.006708962 ------------------------------------------------------------------- Cartesian Forces: Max 0.012436159 RMS 0.002334578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011876573 RMS 0.001182088 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 17 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09702 -0.00017 0.00245 0.00748 0.00859 Eigenvalues --- 0.01081 0.01278 0.01474 0.01789 0.02046 Eigenvalues --- 0.02157 0.02671 0.02927 0.03059 0.03184 Eigenvalues --- 0.03358 0.03469 0.03598 0.03784 0.03858 Eigenvalues --- 0.04007 0.04051 0.04281 0.04591 0.05468 Eigenvalues --- 0.06291 0.06550 0.06652 0.07280 0.08073 Eigenvalues --- 0.08721 0.09531 0.09911 0.10115 0.10902 Eigenvalues --- 0.11541 0.13410 0.14563 0.15924 0.20034 Eigenvalues --- 0.24318 0.27318 0.29712 0.31055 0.32700 Eigenvalues --- 0.34197 0.36729 0.38090 0.38981 0.39895 Eigenvalues --- 0.40099 0.40210 0.40345 0.40652 0.40748 Eigenvalues --- 0.42383 0.43564 0.44715 0.47835 0.51450 Eigenvalues --- 0.65889 0.94424 0.95514 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 R3 1 -0.63105 -0.58131 -0.13684 0.13558 0.12182 D16 D7 D65 D13 D44 1 -0.12010 0.10895 0.10822 -0.10200 0.09805 RFO step: Lambda0=8.807801631D-07 Lambda=-1.89334031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11166594 RMS(Int)= 0.00665982 Iteration 2 RMS(Cart)= 0.00846074 RMS(Int)= 0.00197065 Iteration 3 RMS(Cart)= 0.00004863 RMS(Int)= 0.00197019 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00197019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 -0.00009 0.00000 0.00118 0.00118 2.07873 R2 2.64098 -0.00042 0.00000 0.00522 0.00444 2.64541 R3 2.63738 -0.00176 0.00000 -0.02427 -0.02458 2.61280 R4 2.07814 0.00002 0.00000 -0.00060 -0.00060 2.07754 R5 2.62934 0.00381 0.00000 0.00834 0.00792 2.63726 R6 2.08287 -0.00028 0.00000 -0.00032 -0.00032 2.08255 R7 4.11981 -0.00084 0.00000 -0.02399 -0.02385 4.09596 R8 2.81511 0.00060 0.00000 0.00782 0.00840 2.82351 R9 2.08292 0.00002 0.00000 -0.00015 -0.00015 2.08277 R10 4.09447 -0.00048 0.00000 0.05329 0.05267 4.14715 R11 2.81417 0.00101 0.00000 0.00135 0.00203 2.81620 R12 2.06443 0.00008 0.00000 -0.00001 -0.00001 2.06442 R13 2.66133 0.00164 0.00000 0.00055 -0.00043 2.66090 R14 2.81774 0.00058 0.00000 -0.02052 -0.02056 2.79718 R15 2.06509 -0.00022 0.00000 0.00066 0.00066 2.06574 R16 2.80941 0.00155 0.00000 0.00633 0.00622 2.81563 R17 2.12955 -0.00009 0.00000 0.00002 0.00002 2.12957 R18 2.12287 0.00012 0.00000 -0.00028 -0.00028 2.12259 R19 2.87413 0.00166 0.00000 0.00614 0.00770 2.88184 R20 2.12790 0.00013 0.00000 0.00201 0.00201 2.12992 R21 2.12467 -0.00019 0.00000 -0.00050 -0.00050 2.12417 R22 2.30701 -0.00226 0.00000 -0.00147 -0.00147 2.30554 R23 2.67139 -0.00105 0.00000 -0.02426 -0.02407 2.64732 R24 2.30736 0.00235 0.00000 -0.00185 -0.00185 2.30552 R25 2.63496 0.01188 0.00000 0.08633 0.08651 2.72147 A1 2.10124 -0.00008 0.00000 -0.00873 -0.00875 2.09249 A2 2.11038 -0.00043 0.00000 -0.00723 -0.00707 2.10331 A3 2.06038 0.00049 0.00000 0.01460 0.01414 2.07452 A4 2.10152 -0.00014 0.00000 -0.00247 -0.00265 2.09886 A5 2.06255 -0.00032 0.00000 -0.01075 -0.01138 2.05117 A6 2.10648 0.00049 0.00000 0.01089 0.01129 2.11777 A7 2.11505 -0.00090 0.00000 -0.04986 -0.05065 2.06440 A8 1.62076 0.00009 0.00000 0.02751 0.02659 1.64735 A9 2.07990 0.00058 0.00000 0.01672 0.01753 2.09742 A10 1.69670 -0.00023 0.00000 -0.00513 -0.00127 1.69543 A11 2.01794 0.00046 0.00000 0.03564 0.03605 2.05399 A12 1.74878 -0.00025 0.00000 -0.03264 -0.03548 1.71330 A13 2.09952 0.00037 0.00000 0.04152 0.04000 2.13952 A14 1.63964 -0.00091 0.00000 -0.08765 -0.08816 1.55148 A15 2.08125 0.00033 0.00000 0.00994 0.01119 2.09244 A16 1.68456 0.00040 0.00000 0.00107 0.00612 1.69068 A17 2.03327 -0.00060 0.00000 -0.03495 -0.03522 1.99805 A18 1.73766 0.00030 0.00000 0.04852 0.04510 1.78276 A19 1.57501 0.00017 0.00000 0.00524 0.00905 1.58406 A20 1.87264 0.00014 0.00000 0.01972 0.01128 1.88393 A21 1.74471 -0.00034 0.00000 -0.07089 -0.06633 1.67839 A22 2.20591 -0.00068 0.00000 -0.03476 -0.03394 2.17197 A23 2.09121 0.00002 0.00000 0.03475 0.03377 2.12498 A24 1.86225 0.00064 0.00000 0.02182 0.02189 1.88414 A25 1.87749 -0.00021 0.00000 -0.01765 -0.02604 1.85145 A26 1.54974 0.00023 0.00000 -0.00125 0.00211 1.55186 A27 1.73555 -0.00025 0.00000 0.10688 0.11045 1.84600 A28 2.20358 -0.00032 0.00000 -0.01956 -0.01906 2.18452 A29 1.86936 0.00074 0.00000 -0.00951 -0.00947 1.85989 A30 2.10248 -0.00036 0.00000 -0.00983 -0.01353 2.08894 A31 1.87122 -0.00059 0.00000 0.00278 0.00303 1.87425 A32 1.92856 -0.00032 0.00000 0.00648 0.00698 1.93554 A33 1.97916 0.00089 0.00000 -0.00369 -0.00499 1.97417 A34 1.85369 0.00031 0.00000 -0.01287 -0.01303 1.84066 A35 1.89840 0.00002 0.00000 0.01529 0.01675 1.91515 A36 1.92741 -0.00034 0.00000 -0.00805 -0.00869 1.91872 A37 1.98421 -0.00142 0.00000 0.00276 0.00149 1.98570 A38 1.87186 0.00053 0.00000 -0.00745 -0.00705 1.86482 A39 1.92291 0.00045 0.00000 -0.00602 -0.00566 1.91724 A40 1.90204 0.00028 0.00000 -0.00438 -0.00311 1.89893 A41 1.91963 0.00072 0.00000 0.01021 0.00971 1.92934 A42 1.85824 -0.00052 0.00000 0.00454 0.00432 1.86256 A43 2.35778 -0.00008 0.00000 -0.00722 -0.00708 2.35070 A44 1.89655 0.00173 0.00000 0.01895 0.01867 1.91522 A45 2.02873 -0.00164 0.00000 -0.01161 -0.01151 2.01722 A46 2.35194 -0.00104 0.00000 0.00659 0.00675 2.35869 A47 1.90694 -0.00129 0.00000 -0.01801 -0.01824 1.88870 A48 2.02404 0.00233 0.00000 0.01133 0.01136 2.03540 A49 1.88786 -0.00177 0.00000 -0.01341 -0.01385 1.87401 D1 0.00162 0.00009 0.00000 -0.01404 -0.01441 -0.01279 D2 -2.97097 -0.00014 0.00000 0.00031 0.00164 -2.96934 D3 2.98453 -0.00007 0.00000 -0.02420 -0.02645 2.95808 D4 0.01193 -0.00030 0.00000 -0.00986 -0.01040 0.00153 D5 0.03902 0.00003 0.00000 -0.02052 -0.02076 0.01825 D6 1.78798 -0.00034 0.00000 -0.01737 -0.01506 1.77292 D7 -2.69138 -0.00047 0.00000 -0.03604 -0.03716 -2.72855 D8 -2.94302 0.00016 0.00000 -0.01017 -0.00851 -2.95153 D9 -1.19406 -0.00021 0.00000 -0.00702 -0.00280 -1.19686 D10 0.60976 -0.00033 0.00000 -0.02569 -0.02491 0.58486 D11 2.92860 0.00031 0.00000 -0.01408 -0.01719 2.91141 D12 1.18489 0.00033 0.00000 0.03057 0.02574 1.21063 D13 -0.61739 0.00045 0.00000 0.02393 0.02351 -0.59388 D14 -0.04349 0.00014 0.00000 0.00167 0.00048 -0.04301 D15 -1.78721 0.00016 0.00000 0.04631 0.04342 -1.74380 D16 2.69370 0.00028 0.00000 0.03967 0.04118 2.73488 D17 1.04631 0.00044 0.00000 -0.17156 -0.17020 0.87611 D18 -1.18535 0.00074 0.00000 -0.14624 -0.14537 -1.33072 D19 2.99121 0.00108 0.00000 -0.14396 -0.14400 2.84720 D20 -3.10878 -0.00050 0.00000 -0.21803 -0.21711 2.95729 D21 0.94274 -0.00020 0.00000 -0.19271 -0.19228 0.75046 D22 -1.16389 0.00015 0.00000 -0.19043 -0.19091 -1.35480 D23 -1.05367 -0.00014 0.00000 -0.18998 -0.18818 -1.24185 D24 2.99785 0.00016 0.00000 -0.16466 -0.16335 2.83450 D25 0.89123 0.00051 0.00000 -0.16238 -0.16198 0.72925 D26 1.49696 0.00039 0.00000 0.06773 0.06864 1.56560 D27 -2.77338 0.00026 0.00000 0.05737 0.05849 -2.71489 D28 -0.59869 0.00023 0.00000 0.04901 0.04869 -0.55000 D29 -1.25566 0.00024 0.00000 0.07252 0.07217 -1.18350 D30 0.75718 0.00011 0.00000 0.06216 0.06201 0.81920 D31 2.93187 0.00008 0.00000 0.05380 0.05221 2.98408 D32 -3.05624 0.00051 0.00000 0.08527 0.08311 -2.97313 D33 -1.04339 0.00037 0.00000 0.07491 0.07296 -0.97044 D34 1.13130 0.00034 0.00000 0.06655 0.06315 1.19445 D35 1.22613 -0.00035 0.00000 -0.22197 -0.22202 1.00411 D36 -1.01684 0.00028 0.00000 -0.19162 -0.19194 -1.20878 D37 -2.95619 -0.00033 0.00000 -0.19305 -0.19257 3.13443 D38 -0.88777 -0.00062 0.00000 -0.24904 -0.24962 -1.13739 D39 -3.13074 0.00001 0.00000 -0.21868 -0.21954 2.93291 D40 1.21310 -0.00060 0.00000 -0.22012 -0.22017 0.99293 D41 -2.95312 -0.00017 0.00000 -0.22374 -0.22503 3.10504 D42 1.08711 0.00046 0.00000 -0.19338 -0.19495 0.89216 D43 -0.85224 -0.00015 0.00000 -0.19482 -0.19558 -1.04782 D44 0.57552 -0.00070 0.00000 0.00058 0.00119 0.57671 D45 -1.52823 -0.00054 0.00000 0.00953 0.00903 -1.51920 D46 2.73928 -0.00045 0.00000 0.01141 0.01070 2.74998 D47 -2.95546 -0.00035 0.00000 0.05412 0.05497 -2.90049 D48 1.22398 -0.00019 0.00000 0.06307 0.06280 1.28678 D49 -0.79169 -0.00011 0.00000 0.06495 0.06447 -0.72722 D50 -1.17043 0.00010 0.00000 0.07206 0.07528 -1.09515 D51 3.00901 0.00026 0.00000 0.08101 0.08311 3.09212 D52 0.99333 0.00035 0.00000 0.08289 0.08478 1.07812 D53 -0.01668 0.00036 0.00000 0.20423 0.20286 0.18618 D54 1.76045 0.00034 0.00000 0.17884 0.17647 1.93691 D55 -1.86863 0.00041 0.00000 0.09504 0.09336 -1.77527 D56 -1.82464 0.00035 0.00000 0.19811 0.19872 -1.62593 D57 -0.04752 0.00034 0.00000 0.17272 0.17233 0.12481 D58 2.60659 0.00041 0.00000 0.08892 0.08922 2.69581 D59 1.84064 0.00030 0.00000 0.14163 0.14179 1.98244 D60 -2.66542 0.00028 0.00000 0.11624 0.11540 -2.55001 D61 -0.01131 0.00035 0.00000 0.03244 0.03230 0.02100 D62 -1.12424 -0.00066 0.00000 -0.01749 -0.02259 -1.14683 D63 1.99094 -0.00056 0.00000 -0.02201 -0.02866 1.96228 D64 0.55237 -0.00065 0.00000 -0.04525 -0.04579 0.50659 D65 -2.61563 -0.00056 0.00000 -0.04977 -0.05185 -2.66749 D66 -3.07172 -0.00088 0.00000 -0.01787 -0.01491 -3.08663 D67 0.04346 -0.00078 0.00000 -0.02238 -0.02098 0.02248 D68 1.14774 0.00045 0.00000 -0.04723 -0.04271 1.10503 D69 -1.97503 0.00007 0.00000 -0.05483 -0.04947 -2.02450 D70 3.09904 0.00034 0.00000 -0.02679 -0.02881 3.07023 D71 -0.02374 -0.00004 0.00000 -0.03440 -0.03557 -0.05930 D72 -0.49616 0.00040 0.00000 -0.10803 -0.10838 -0.60454 D73 2.66426 0.00002 0.00000 -0.11563 -0.11514 2.54911 D74 0.01828 -0.00019 0.00000 -0.03399 -0.03408 -0.01580 D75 2.10497 -0.00024 0.00000 -0.04472 -0.04421 2.06076 D76 -2.14725 -0.00030 0.00000 -0.03602 -0.03529 -2.18255 D77 -2.06185 -0.00002 0.00000 -0.04563 -0.04628 -2.10813 D78 0.02483 -0.00007 0.00000 -0.05636 -0.05641 -0.03158 D79 2.05580 -0.00013 0.00000 -0.04766 -0.04750 2.00830 D80 2.19359 -0.00022 0.00000 -0.03449 -0.03533 2.15827 D81 -2.00291 -0.00026 0.00000 -0.04522 -0.04545 -2.04836 D82 0.02805 -0.00032 0.00000 -0.03652 -0.03654 -0.00848 D83 0.05118 -0.00054 0.00000 0.01970 0.02177 0.07295 D84 -3.07560 -0.00085 0.00000 0.01374 0.01647 -3.05913 D85 -0.05847 0.00082 0.00000 0.00147 -0.00070 -0.05917 D86 3.06226 0.00085 0.00000 -0.00207 -0.00546 3.05680 Item Value Threshold Converged? Maximum Force 0.011877 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.562610 0.001800 NO RMS Displacement 0.115254 0.001200 NO Predicted change in Energy=-1.777885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155718 0.542868 -0.597187 2 1 0 1.546320 0.996357 -1.520126 3 6 0 1.008054 -0.846536 -0.510883 4 1 0 1.269649 -1.485597 -1.366346 5 6 0 0.618162 1.334417 0.400891 6 1 0 0.576773 2.423582 0.238136 7 6 0 0.317024 -1.354486 0.590073 8 1 0 -0.032848 -2.398381 0.641267 9 6 0 -1.530516 -0.498282 -0.228261 10 1 0 -1.401352 -1.065947 -1.152658 11 6 0 -1.437393 0.903619 -0.134930 12 1 0 -1.337408 1.585789 -0.983230 13 6 0 0.577809 0.841158 1.810681 14 1 0 1.539546 1.157305 2.305712 15 1 0 -0.238687 1.350322 2.390094 16 6 0 0.420447 -0.672381 1.911032 17 1 0 1.326646 -1.098279 2.428505 18 1 0 -0.468381 -0.935241 2.546961 19 6 0 -2.255811 1.306186 1.043262 20 6 0 -2.418887 -0.969848 0.857755 21 8 0 -2.476371 2.361450 1.614458 22 8 0 -2.793229 -2.060306 1.256795 23 8 0 -2.884234 0.179738 1.589816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100017 0.000000 3 C 1.399892 2.168999 0.000000 4 H 2.172385 2.502057 1.099385 0.000000 5 C 1.382633 2.160108 2.395809 3.391170 0.000000 6 H 2.137762 2.463428 3.382411 4.282069 1.102036 7 C 2.390177 3.389774 1.395578 2.179968 2.712319 8 H 3.405496 4.323151 2.195255 2.561285 3.796758 9 C 2.904471 3.656471 2.577885 3.179772 2.893343 10 H 3.071717 3.616200 2.503049 2.712197 3.500529 11 C 2.658580 3.290883 3.030609 3.814815 2.167487 12 H 2.729907 2.991918 3.411819 4.046842 2.408990 13 C 2.494150 3.472229 2.902254 3.998241 1.494136 14 H 2.991936 3.829228 3.497294 4.532304 2.123360 15 H 3.394141 4.312929 3.846585 4.942505 2.165957 16 C 2.882468 3.978080 2.498256 3.481907 2.519297 17 H 3.446360 4.475203 2.967301 3.814992 3.245177 18 H 3.835123 4.932675 3.396783 4.317130 3.307195 19 C 3.861640 4.595994 4.207421 5.101876 2.945024 20 C 4.145235 5.024256 3.692194 4.337963 3.839535 21 O 4.625006 5.279313 5.191287 6.141468 3.479034 22 O 5.080153 5.990506 4.364364 4.870127 4.888180 23 O 4.608260 5.474342 4.540493 5.363485 3.874740 6 7 8 9 10 6 H 0.000000 7 C 3.803305 0.000000 8 H 4.877036 1.102156 0.000000 9 C 3.632558 2.194575 2.570888 0.000000 10 H 4.245480 2.464382 2.620371 1.092445 0.000000 11 C 2.550751 2.950024 3.671298 1.408086 2.217264 12 H 2.420273 3.722585 4.496051 2.224999 2.657913 13 C 2.230911 2.525618 3.497862 3.224347 4.041720 14 H 2.608690 3.278272 4.229149 4.311295 5.054904 15 H 2.539249 3.296191 4.141683 3.455711 4.443111 16 C 3.522500 1.490268 2.190173 2.900542 3.586090 17 H 4.214680 2.113010 2.594746 3.947376 4.501971 18 H 4.207696 2.149892 2.441749 3.003485 3.817682 19 C 3.149656 3.728812 4.339007 2.323560 3.343529 20 C 4.568728 2.775754 2.789401 1.480206 2.255298 21 O 3.349599 4.760315 5.438188 3.531051 4.534275 22 O 5.700863 3.258277 2.848310 2.497951 2.954917 23 O 4.340558 3.688005 3.959399 2.365939 3.357355 11 12 13 14 15 11 C 0.000000 12 H 1.093145 0.000000 13 C 2.801846 3.468208 0.000000 14 H 3.857882 4.390626 1.126917 0.000000 15 H 2.830580 3.555551 1.123224 1.790667 0.000000 16 C 3.181400 4.070152 1.525002 2.180803 2.180662 17 H 4.268337 5.093264 2.168843 2.268934 2.906439 18 H 3.393070 4.424143 2.189112 2.910106 2.302426 19 C 1.489968 2.242390 2.972303 4.002584 2.425839 20 C 2.336372 3.330181 3.628773 4.721287 3.533345 21 O 2.503019 2.940556 3.417280 4.249162 2.575115 22 O 3.544015 4.520082 4.482095 5.497834 4.409358 23 O 2.364762 3.315149 3.531571 4.586717 3.001605 16 17 18 19 20 16 C 0.000000 17 H 1.127104 0.000000 18 H 1.124062 1.806304 0.000000 19 C 3.439493 4.531484 3.237285 0.000000 20 C 3.042975 4.063590 2.580521 2.289397 0.000000 21 O 4.205192 5.205317 3.971115 1.220038 3.416643 22 O 3.561190 4.389962 2.887078 3.415800 1.220026 23 O 3.427857 4.479758 2.827658 1.400901 1.440142 21 22 23 21 O 0.000000 22 O 4.447499 0.000000 23 O 2.219646 2.266491 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.325422 -0.499491 -0.775501 2 1 0 -2.940652 -0.901527 -1.593973 3 6 0 -2.230047 0.884708 -0.589502 4 1 0 -2.758058 1.572171 -1.265702 5 6 0 -1.484768 -1.328976 -0.056522 6 1 0 -1.436463 -2.393591 -0.337136 7 6 0 -1.279138 1.349160 0.320275 8 1 0 -0.982818 2.409054 0.380000 9 6 0 0.297260 0.713738 -1.068022 10 1 0 -0.120191 1.346580 -1.854585 11 6 0 0.306200 -0.693975 -1.099213 12 1 0 0.002020 -1.306740 -1.951832 13 6 0 -1.067051 -0.956597 1.328862 14 1 0 -1.829119 -1.388430 2.037887 15 1 0 -0.093931 -1.447881 1.599620 16 6 0 -0.964683 0.550454 1.538505 17 1 0 -1.704908 0.858081 2.330840 18 1 0 0.054590 0.826807 1.923507 19 6 0 1.447411 -1.130500 -0.246518 20 6 0 1.434526 1.158812 -0.231635 21 8 0 1.875823 -2.210231 0.126492 22 8 0 1.851616 2.237091 0.158000 23 8 0 2.148035 -0.009175 0.216383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135425 0.8738431 0.6711876 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6003741369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999077 -0.041324 0.005294 0.010440 Ang= -4.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.472715595837E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 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 0.005299188 -0.006197039 -0.007749710 2 1 0.000310389 -0.000214230 -0.000413461 3 6 -0.002560635 -0.002584833 0.005279463 4 1 0.000024498 -0.000397269 0.000700742 5 6 -0.001872230 0.005508708 0.009965241 6 1 -0.001015129 0.001149142 0.004331614 7 6 0.003545250 0.001802614 -0.002435721 8 1 0.001736103 -0.000649589 -0.003003993 9 6 -0.003383336 0.002201228 -0.002118312 10 1 -0.000989847 -0.002303422 0.000938472 11 6 -0.004625319 -0.003618333 -0.002987987 12 1 0.002263758 0.000914719 0.000603625 13 6 -0.000009114 0.000609945 -0.002524287 14 1 0.000069901 -0.001427906 -0.000830075 15 1 -0.000752505 0.000510674 -0.001100302 16 6 0.000822552 0.002494906 -0.001602866 17 1 -0.000834984 -0.000096478 0.000358600 18 1 -0.000217520 0.001250251 -0.000601603 19 6 0.001619358 0.000424812 0.000478556 20 6 -0.004674105 0.012320350 0.011165512 21 8 -0.000865652 0.005047211 0.000085363 22 8 -0.001318813 0.005760869 -0.000226411 23 8 0.007428193 -0.022506328 -0.008312461 ------------------------------------------------------------------- Cartesian Forces: Max 0.022506328 RMS 0.004587213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019690946 RMS 0.002309343 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 --- -0.09595 0.00069 0.00314 0.00755 0.00888 Eigenvalues --- 0.01083 0.01274 0.01476 0.01792 0.02038 Eigenvalues --- 0.02152 0.02665 0.02945 0.03050 0.03186 Eigenvalues --- 0.03353 0.03484 0.03580 0.03769 0.03864 Eigenvalues --- 0.03995 0.04035 0.04261 0.04596 0.05407 Eigenvalues --- 0.06273 0.06509 0.06649 0.07281 0.08061 Eigenvalues --- 0.08686 0.09513 0.09859 0.10080 0.10936 Eigenvalues --- 0.11479 0.13301 0.14556 0.15898 0.19985 Eigenvalues --- 0.24436 0.27472 0.29683 0.31050 0.32951 Eigenvalues --- 0.34132 0.36571 0.38065 0.38979 0.39895 Eigenvalues --- 0.40093 0.40208 0.40357 0.40650 0.40749 Eigenvalues --- 0.42410 0.43575 0.44725 0.47837 0.51334 Eigenvalues --- 0.65406 0.94474 0.95542 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 R3 1 -0.63249 -0.57844 0.13815 -0.13548 0.12694 D16 D65 D7 D13 D44 1 -0.12142 0.11187 0.10968 -0.10353 0.09843 RFO step: Lambda0=3.178515341D-05 Lambda=-4.80624321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03283287 RMS(Int)= 0.00080410 Iteration 2 RMS(Cart)= 0.00096831 RMS(Int)= 0.00024747 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00024747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07873 0.00037 0.00000 -0.00138 -0.00138 2.07735 R2 2.64541 0.00124 0.00000 -0.00288 -0.00290 2.64251 R3 2.61280 0.01105 0.00000 0.03002 0.02995 2.64275 R4 2.07754 -0.00031 0.00000 0.00011 0.00011 2.07765 R5 2.63726 -0.00518 0.00000 -0.00883 -0.00878 2.62848 R6 2.08255 0.00053 0.00000 0.00033 0.00033 2.08288 R7 4.09596 0.00194 0.00000 0.01514 0.01532 4.11128 R8 2.82351 -0.00625 0.00000 -0.02109 -0.02104 2.80247 R9 2.08277 -0.00008 0.00000 0.00028 0.00028 2.08305 R10 4.14715 0.00218 0.00000 -0.04030 -0.04051 4.10663 R11 2.81620 0.00002 0.00000 0.00053 0.00051 2.81671 R12 2.06442 0.00029 0.00000 -0.00089 -0.00089 2.06353 R13 2.66090 -0.00146 0.00000 0.00272 0.00277 2.66366 R14 2.79718 0.00128 0.00000 0.01471 0.01475 2.81193 R15 2.06574 0.00031 0.00000 -0.00013 -0.00013 2.06562 R16 2.81563 -0.00061 0.00000 0.00197 0.00194 2.81757 R17 2.12957 -0.00071 0.00000 -0.00149 -0.00149 2.12808 R18 2.12259 0.00021 0.00000 0.00158 0.00158 2.12417 R19 2.88184 -0.00271 0.00000 -0.00315 -0.00312 2.87872 R20 2.12992 -0.00047 0.00000 -0.00184 -0.00184 2.12808 R21 2.12417 -0.00046 0.00000 -0.00064 -0.00064 2.12353 R22 2.30554 0.00456 0.00000 0.00097 0.00097 2.30651 R23 2.64732 0.00414 0.00000 0.02534 0.02529 2.67261 R24 2.30552 -0.00482 0.00000 0.00041 0.00041 2.30592 R25 2.72147 -0.01969 0.00000 -0.07136 -0.07137 2.65011 A1 2.09249 0.00071 0.00000 0.00732 0.00735 2.09984 A2 2.10331 0.00163 0.00000 0.00425 0.00423 2.10755 A3 2.07452 -0.00235 0.00000 -0.01111 -0.01115 2.06337 A4 2.09886 0.00024 0.00000 0.00165 0.00152 2.10038 A5 2.05117 0.00098 0.00000 0.01145 0.01149 2.06266 A6 2.11777 -0.00117 0.00000 -0.01040 -0.01045 2.10732 A7 2.06440 0.00259 0.00000 0.03902 0.03888 2.10328 A8 1.64735 0.00023 0.00000 0.00010 -0.00001 1.64733 A9 2.09742 -0.00074 0.00000 -0.00786 -0.00791 2.08951 A10 1.69543 0.00088 0.00000 0.01925 0.01890 1.71433 A11 2.05399 -0.00181 0.00000 -0.03376 -0.03362 2.02037 A12 1.71330 -0.00112 0.00000 -0.01097 -0.01101 1.70230 A13 2.13952 -0.00145 0.00000 -0.03422 -0.03461 2.10491 A14 1.55148 0.00291 0.00000 0.03338 0.03351 1.58499 A15 2.09244 -0.00015 0.00000 -0.00600 -0.00598 2.08646 A16 1.69068 -0.00023 0.00000 0.00859 0.00924 1.69992 A17 1.99805 0.00151 0.00000 0.02893 0.02877 2.02681 A18 1.78276 -0.00277 0.00000 -0.01468 -0.01483 1.76793 A19 1.58406 -0.00009 0.00000 0.00677 0.00678 1.59084 A20 1.88393 -0.00083 0.00000 -0.01183 -0.01204 1.87189 A21 1.67839 0.00055 0.00000 0.00238 0.00225 1.68063 A22 2.17197 0.00136 0.00000 0.02187 0.02211 2.19408 A23 2.12498 0.00016 0.00000 -0.01177 -0.01154 2.11344 A24 1.88414 -0.00133 0.00000 -0.00995 -0.01025 1.87389 A25 1.85145 0.00133 0.00000 0.01948 0.01923 1.87069 A26 1.55186 -0.00021 0.00000 -0.01095 -0.01113 1.54073 A27 1.84600 -0.00154 0.00000 -0.03503 -0.03473 1.81126 A28 2.18452 0.00066 0.00000 0.01565 0.01590 2.20042 A29 1.85989 -0.00110 0.00000 0.00101 0.00089 1.86078 A30 2.08894 0.00072 0.00000 -0.00214 -0.00274 2.08620 A31 1.87425 0.00035 0.00000 0.00468 0.00470 1.87895 A32 1.93554 -0.00115 0.00000 -0.01255 -0.01251 1.92303 A33 1.97417 0.00039 0.00000 0.00748 0.00746 1.98163 A34 1.84066 0.00069 0.00000 0.01250 0.01251 1.85317 A35 1.91515 -0.00079 0.00000 -0.01170 -0.01171 1.90344 A36 1.91872 0.00052 0.00000 -0.00008 -0.00005 1.91866 A37 1.98570 0.00197 0.00000 0.00021 0.00011 1.98581 A38 1.86482 -0.00036 0.00000 0.00150 0.00153 1.86634 A39 1.91724 -0.00039 0.00000 0.00915 0.00914 1.92638 A40 1.89893 -0.00043 0.00000 0.00773 0.00769 1.90662 A41 1.92934 -0.00122 0.00000 -0.01425 -0.01414 1.91520 A42 1.86256 0.00038 0.00000 -0.00405 -0.00406 1.85850 A43 2.35070 -0.00051 0.00000 0.00173 0.00196 2.35265 A44 1.91522 -0.00321 0.00000 -0.01323 -0.01387 1.90135 A45 2.01722 0.00372 0.00000 0.01170 0.01192 2.02914 A46 2.35869 0.00230 0.00000 -0.00246 -0.00228 2.35641 A47 1.88870 0.00260 0.00000 0.01372 0.01320 1.90190 A48 2.03540 -0.00490 0.00000 -0.01075 -0.01057 2.02482 A49 1.87401 0.00308 0.00000 0.01349 0.01267 1.88668 D1 -0.01279 0.00025 0.00000 0.01612 0.01599 0.00320 D2 -2.96934 0.00011 0.00000 0.00114 0.00102 -2.96832 D3 2.95808 0.00031 0.00000 0.01952 0.01930 2.97738 D4 0.00153 0.00017 0.00000 0.00454 0.00433 0.00586 D5 0.01825 -0.00049 0.00000 -0.00487 -0.00515 0.01311 D6 1.77292 0.00111 0.00000 0.02426 0.02429 1.79722 D7 -2.72855 -0.00022 0.00000 0.00984 0.00984 -2.71871 D8 -2.95153 -0.00046 0.00000 -0.00859 -0.00877 -2.96030 D9 -1.19686 0.00114 0.00000 0.02054 0.02067 -1.17619 D10 0.58486 -0.00019 0.00000 0.00612 0.00621 0.59107 D11 2.91141 0.00075 0.00000 0.02883 0.02799 2.93940 D12 1.21063 -0.00076 0.00000 -0.00063 -0.00070 1.20993 D13 -0.59388 0.00076 0.00000 -0.00247 -0.00236 -0.59624 D14 -0.04301 0.00045 0.00000 0.01229 0.01160 -0.03141 D15 -1.74380 -0.00106 0.00000 -0.01716 -0.01709 -1.76089 D16 2.73488 0.00045 0.00000 -0.01901 -0.01875 2.71612 D17 0.87611 -0.00054 0.00000 0.01602 0.01621 0.89232 D18 -1.33072 -0.00142 0.00000 -0.00045 -0.00044 -1.33117 D19 2.84720 -0.00188 0.00000 0.01035 0.01003 2.85723 D20 2.95729 0.00228 0.00000 0.05888 0.05917 3.01647 D21 0.75046 0.00141 0.00000 0.04242 0.04252 0.79297 D22 -1.35480 0.00095 0.00000 0.05322 0.05299 -1.30181 D23 -1.24185 0.00037 0.00000 0.02601 0.02622 -1.21563 D24 2.83450 -0.00051 0.00000 0.00954 0.00956 2.84406 D25 0.72925 -0.00097 0.00000 0.02034 0.02003 0.74928 D26 1.56560 -0.00003 0.00000 -0.02427 -0.02423 1.54138 D27 -2.71489 0.00039 0.00000 -0.01328 -0.01325 -2.72814 D28 -0.55000 0.00048 0.00000 -0.01749 -0.01744 -0.56745 D29 -1.18350 -0.00073 0.00000 -0.02567 -0.02572 -1.20921 D30 0.81920 -0.00031 0.00000 -0.01469 -0.01474 0.80446 D31 2.98408 -0.00022 0.00000 -0.01889 -0.01893 2.96515 D32 -2.97313 -0.00063 0.00000 -0.03285 -0.03282 -3.00595 D33 -0.97044 -0.00021 0.00000 -0.02186 -0.02185 -0.99228 D34 1.19445 -0.00012 0.00000 -0.02607 -0.02604 1.16841 D35 1.00411 0.00067 0.00000 0.05599 0.05599 1.06010 D36 -1.20878 -0.00055 0.00000 0.03257 0.03245 -1.17632 D37 3.13443 0.00086 0.00000 0.04523 0.04547 -3.10328 D38 -1.13739 0.00176 0.00000 0.08568 0.08540 -1.05199 D39 2.93291 0.00054 0.00000 0.06226 0.06186 2.99477 D40 0.99293 0.00196 0.00000 0.07492 0.07489 1.06781 D41 3.10504 0.00093 0.00000 0.05625 0.05609 -3.12205 D42 0.89216 -0.00030 0.00000 0.03283 0.03255 0.92471 D43 -1.04782 0.00112 0.00000 0.04549 0.04557 -1.00224 D44 0.57671 0.00071 0.00000 -0.00758 -0.00750 0.56921 D45 -1.51920 0.00030 0.00000 -0.01839 -0.01825 -1.53746 D46 2.74998 0.00026 0.00000 -0.01907 -0.01896 2.73102 D47 -2.90049 0.00015 0.00000 -0.04848 -0.04883 -2.94932 D48 1.28678 -0.00025 0.00000 -0.05929 -0.05958 1.22720 D49 -0.72722 -0.00030 0.00000 -0.05997 -0.06029 -0.78751 D50 -1.09515 -0.00105 0.00000 -0.03670 -0.03666 -1.13181 D51 3.09212 -0.00145 0.00000 -0.04751 -0.04741 3.04471 D52 1.07812 -0.00150 0.00000 -0.04819 -0.04812 1.03000 D53 0.18618 -0.00148 0.00000 -0.02766 -0.02806 0.15812 D54 1.93691 -0.00045 0.00000 -0.02027 -0.02056 1.91635 D55 -1.77527 0.00016 0.00000 0.00291 0.00244 -1.77282 D56 -1.62593 -0.00139 0.00000 -0.03823 -0.03848 -1.66441 D57 0.12481 -0.00037 0.00000 -0.03084 -0.03099 0.09382 D58 2.69581 0.00024 0.00000 -0.00766 -0.00798 2.68783 D59 1.98244 -0.00173 0.00000 -0.03384 -0.03440 1.94804 D60 -2.55001 -0.00070 0.00000 -0.02644 -0.02690 -2.57691 D61 0.02100 -0.00009 0.00000 -0.00327 -0.00390 0.01710 D62 -1.14683 -0.00110 0.00000 -0.07061 -0.07067 -1.21750 D63 1.96228 -0.00112 0.00000 -0.04966 -0.05002 1.91226 D64 0.50659 -0.00082 0.00000 -0.06296 -0.06312 0.44347 D65 -2.66749 -0.00084 0.00000 -0.04201 -0.04247 -2.70995 D66 -3.08663 -0.00010 0.00000 -0.05637 -0.05615 3.14041 D67 0.02248 -0.00012 0.00000 -0.03542 -0.03549 -0.01301 D68 1.10503 0.00023 0.00000 0.05919 0.05919 1.16422 D69 -2.02450 0.00034 0.00000 0.03705 0.03656 -1.98794 D70 3.07023 0.00058 0.00000 0.06620 0.06606 3.13629 D71 -0.05930 0.00069 0.00000 0.04406 0.04342 -0.01588 D72 -0.60454 0.00117 0.00000 0.09474 0.09446 -0.51008 D73 2.54911 0.00128 0.00000 0.07260 0.07182 2.62093 D74 -0.01580 0.00024 0.00000 0.01704 0.01700 0.00120 D75 2.06076 0.00073 0.00000 0.02442 0.02437 2.08513 D76 -2.18255 0.00023 0.00000 0.01596 0.01590 -2.16665 D77 -2.10813 0.00009 0.00000 0.01433 0.01435 -2.09379 D78 -0.03158 0.00059 0.00000 0.02171 0.02172 -0.00986 D79 2.00830 0.00009 0.00000 0.01325 0.01324 2.02155 D80 2.15827 -0.00059 0.00000 0.00601 0.00601 2.16428 D81 -2.04836 -0.00010 0.00000 0.01339 0.01338 -2.03499 D82 -0.00848 -0.00060 0.00000 0.00492 0.00490 -0.00358 D83 0.07295 -0.00055 0.00000 -0.06511 -0.06518 0.00778 D84 -3.05913 -0.00044 0.00000 -0.08252 -0.08305 3.14100 D85 -0.05917 0.00038 0.00000 0.06181 0.06208 0.00291 D86 3.05680 0.00049 0.00000 0.07841 0.07841 3.13520 Item Value Threshold Converged? Maximum Force 0.019691 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.157976 0.001800 NO RMS Displacement 0.032783 0.001200 NO Predicted change in Energy=-2.757587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176811 0.554885 -0.602461 2 1 0 1.586651 1.010521 -1.515070 3 6 0 1.020104 -0.831914 -0.515088 4 1 0 1.308272 -1.477566 -1.357032 5 6 0 0.616145 1.348458 0.403344 6 1 0 0.566094 2.443622 0.289393 7 6 0 0.308803 -1.345922 0.564047 8 1 0 -0.002988 -2.403113 0.578267 9 6 0 -1.540978 -0.519182 -0.221659 10 1 0 -1.447018 -1.115928 -1.131315 11 6 0 -1.437679 0.884437 -0.144115 12 1 0 -1.332447 1.569750 -0.989155 13 6 0 0.565124 0.842437 1.796410 14 1 0 1.528774 1.133690 2.301106 15 1 0 -0.255208 1.357855 2.366423 16 6 0 0.391895 -0.668200 1.888998 17 1 0 1.275567 -1.110683 2.428904 18 1 0 -0.513834 -0.908936 2.509043 19 6 0 -2.226825 1.304732 1.049061 20 6 0 -2.408683 -0.963448 0.902572 21 8 0 -2.475230 2.373918 1.582805 22 8 0 -2.821685 -2.040527 1.300466 23 8 0 -2.800637 0.158624 1.646875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099285 0.000000 3 C 1.398356 2.171521 0.000000 4 H 2.171984 2.508595 1.099444 0.000000 5 C 1.398481 2.176326 2.400150 3.400643 0.000000 6 H 2.176168 2.520198 3.403300 4.317089 1.102213 7 C 2.393166 3.392410 1.390930 2.169519 2.716610 8 H 3.396439 4.308353 2.170440 2.514243 3.806338 9 C 2.947034 3.714158 2.596737 3.213378 2.920940 10 H 3.155278 3.724541 2.558728 2.788073 3.561603 11 C 2.674742 3.322949 3.020626 3.819748 2.175596 12 H 2.734203 3.018354 3.395177 4.049058 2.405210 13 C 2.492274 3.469534 2.890238 3.984831 1.483001 14 H 2.981542 3.818601 3.471785 4.499916 2.116723 15 H 3.392597 4.310345 3.837267 4.934390 2.147795 16 C 2.884336 3.979098 2.490196 3.468649 2.514829 17 H 3.460208 4.489010 2.968175 3.803812 3.253476 18 H 3.831776 4.928472 3.391794 4.311606 3.287347 19 C 3.856752 4.604772 4.189793 5.101703 2.915706 20 C 4.174473 5.069935 3.712633 4.380169 3.839755 21 O 4.628356 5.287207 5.186123 6.147475 3.464000 22 O 5.132764 6.055540 4.417729 4.943255 4.910064 23 O 4.586570 5.474662 4.500368 5.346373 3.825764 6 7 8 9 10 6 H 0.000000 7 C 3.808186 0.000000 8 H 4.888573 1.102302 0.000000 9 C 3.671395 2.173137 2.560174 0.000000 10 H 4.329137 2.451542 2.581616 1.091974 0.000000 11 C 2.575673 2.919965 3.658984 1.409550 2.230720 12 H 2.450061 3.688806 4.473021 2.235212 2.691877 13 C 2.198839 2.524546 3.512865 3.219049 4.056536 14 H 2.586438 3.264074 4.221782 4.303453 5.069283 15 H 2.483442 3.298042 4.172050 3.445961 4.446817 16 C 3.503216 1.490538 2.209948 2.865847 3.564316 17 H 4.208794 2.113684 2.594212 3.912581 4.481926 18 H 4.163261 2.156548 2.494278 2.943411 3.763759 19 C 3.110396 3.700083 4.349162 2.326323 3.349885 20 C 4.564363 2.765071 2.822265 1.488012 2.254938 21 O 3.305666 4.756671 5.471847 3.535385 4.539019 22 O 5.710246 3.290099 2.932251 2.504309 2.942474 23 O 4.289388 3.620054 3.940972 2.353207 3.342919 11 12 13 14 15 11 C 0.000000 12 H 1.093079 0.000000 13 C 2.789017 3.448062 0.000000 14 H 3.852411 4.382072 1.126130 0.000000 15 H 2.815166 3.530616 1.124063 1.799197 0.000000 16 C 3.145086 4.033056 1.523354 2.170055 2.179812 17 H 4.238235 5.066517 2.172431 2.262223 2.905315 18 H 3.333005 4.364792 2.176995 2.896171 2.285951 19 C 1.490995 2.241533 2.926983 3.962499 2.371822 20 C 2.335184 3.339761 3.592171 4.675196 3.488375 21 O 2.505457 2.927049 3.410985 4.252784 2.564164 22 O 3.543685 4.527063 4.475257 5.477539 4.389997 23 O 2.364763 3.330992 3.437776 4.485819 2.904326 16 17 18 19 20 16 C 0.000000 17 H 1.126129 0.000000 18 H 1.123724 1.802521 0.000000 19 C 3.384619 4.472689 3.156931 0.000000 20 C 2.983864 3.990623 2.484788 2.280169 0.000000 21 O 4.191497 5.189104 3.934733 1.220552 3.406634 22 O 3.543550 4.350341 2.840305 3.407025 1.220242 23 O 3.306739 4.340293 2.666924 1.414285 1.402377 21 22 23 21 O 0.000000 22 O 4.437011 0.000000 23 O 2.239982 2.226367 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.364159 -0.477515 -0.737074 2 1 0 -3.014811 -0.880227 -1.526316 3 6 0 -2.233823 0.904273 -0.566565 4 1 0 -2.783229 1.598600 -1.218362 5 6 0 -1.500863 -1.316097 -0.024858 6 1 0 -1.451707 -2.393142 -0.253841 7 6 0 -1.247621 1.369469 0.296965 8 1 0 -0.980765 2.438732 0.320053 9 6 0 0.305434 0.723109 -1.078812 10 1 0 -0.077703 1.386051 -1.857350 11 6 0 0.276235 -0.685791 -1.110147 12 1 0 -0.056269 -1.304218 -1.947888 13 6 0 -1.049033 -0.924452 1.332254 14 1 0 -1.805766 -1.313766 2.069788 15 1 0 -0.078685 -1.434790 1.580242 16 6 0 -0.905428 0.581094 1.514780 17 1 0 -1.599318 0.923596 2.332934 18 1 0 0.136659 0.823978 1.858024 19 6 0 1.401521 -1.154734 -0.251724 20 6 0 1.456551 1.124621 -0.225644 21 8 0 1.834013 -2.247377 0.078167 22 8 0 1.934814 2.188140 0.133775 23 8 0 2.091012 -0.029347 0.256516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216428 0.8796550 0.6735278 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4788729887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.001867 -0.005521 0.009331 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.494859174561E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9990 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 -0.002494500 0.003277135 0.003506102 2 1 -0.000000855 0.000072278 0.000223671 3 6 0.002111279 0.002646721 -0.002205881 4 1 0.000095771 0.000032201 -0.000323840 5 6 0.002604848 -0.002381312 -0.006642784 6 1 -0.000246308 -0.000267356 -0.000762238 7 6 -0.000152159 -0.000316796 0.001760825 8 1 0.000065559 -0.000123399 0.000434493 9 6 -0.001031011 0.000330367 0.000634542 10 1 -0.000614536 -0.000646163 0.000139938 11 6 -0.002636700 -0.000828448 -0.001181840 12 1 0.001239647 -0.000317126 0.000005290 13 6 0.000411746 -0.002679834 0.004375357 14 1 0.000265059 -0.000004112 0.000018192 15 1 0.000548974 0.000202186 0.000860532 16 6 -0.000615168 -0.000306401 -0.000143426 17 1 -0.000111516 0.000202463 0.000328879 18 1 -0.000467739 -0.000342546 -0.000472320 19 6 -0.000424287 -0.001103005 -0.000579215 20 6 0.002512668 -0.001207275 -0.001996631 21 8 -0.000374866 -0.001794822 -0.000150819 22 8 -0.000538928 -0.002267010 -0.000431743 23 8 -0.000146978 0.007822250 0.002602918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007822250 RMS 0.001860655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005286468 RMS 0.000944960 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 13 16 22 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 --- -0.09615 -0.00647 0.00198 0.00738 0.00853 Eigenvalues --- 0.01097 0.01251 0.01494 0.01822 0.02059 Eigenvalues --- 0.02173 0.02678 0.02922 0.03058 0.03201 Eigenvalues --- 0.03380 0.03571 0.03605 0.03797 0.03881 Eigenvalues --- 0.04014 0.04054 0.04258 0.04629 0.05571 Eigenvalues --- 0.06325 0.06503 0.06650 0.07300 0.08097 Eigenvalues --- 0.08706 0.09518 0.09910 0.10099 0.11132 Eigenvalues --- 0.11501 0.13338 0.14594 0.16014 0.20241 Eigenvalues --- 0.24878 0.28019 0.29830 0.31097 0.33331 Eigenvalues --- 0.34326 0.36827 0.38345 0.38971 0.39897 Eigenvalues --- 0.40094 0.40210 0.40385 0.40652 0.40759 Eigenvalues --- 0.42483 0.43815 0.44731 0.47830 0.51383 Eigenvalues --- 0.65501 0.94579 0.95591 Eigenvectors required to have negative eigenvalues: R10 R7 R13 D58 R3 1 -0.60955 -0.59913 0.13774 -0.13424 0.12389 D16 D7 D65 D13 D72 1 -0.11761 0.11718 0.11572 -0.10501 -0.09793 RFO step: Lambda0=4.090149946D-05 Lambda=-7.94213540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09176310 RMS(Int)= 0.00344350 Iteration 2 RMS(Cart)= 0.00451824 RMS(Int)= 0.00116258 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00116257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07735 -0.00016 0.00000 0.00100 0.00100 2.07835 R2 2.64251 -0.00090 0.00000 -0.00886 -0.00888 2.63363 R3 2.64275 -0.00529 0.00000 -0.02638 -0.02658 2.61616 R4 2.07765 0.00025 0.00000 -0.00008 -0.00008 2.07757 R5 2.62848 0.00294 0.00000 0.02543 0.02562 2.65409 R6 2.08288 -0.00018 0.00000 -0.00074 -0.00074 2.08214 R7 4.11128 0.00110 0.00000 -0.00686 -0.00718 4.10410 R8 2.80247 0.00507 0.00000 0.04776 0.04798 2.85044 R9 2.08305 0.00011 0.00000 0.00153 0.00153 2.08458 R10 4.10663 0.00097 0.00000 -0.04314 -0.04323 4.06341 R11 2.81671 -0.00056 0.00000 -0.00147 -0.00113 2.81558 R12 2.06353 0.00018 0.00000 0.00256 0.00256 2.06609 R13 2.66366 -0.00078 0.00000 0.00485 0.00429 2.66795 R14 2.81193 -0.00066 0.00000 -0.00011 0.00004 2.81198 R15 2.06562 -0.00008 0.00000 -0.00160 -0.00160 2.06402 R16 2.81757 -0.00053 0.00000 -0.01149 -0.01157 2.80600 R17 2.12808 0.00023 0.00000 -0.00100 -0.00100 2.12707 R18 2.12417 0.00013 0.00000 -0.00111 -0.00111 2.12307 R19 2.87872 -0.00089 0.00000 -0.00984 -0.00913 2.86959 R20 2.12808 -0.00001 0.00000 -0.00016 -0.00016 2.12791 R21 2.12353 0.00019 0.00000 0.00156 0.00156 2.12509 R22 2.30651 -0.00156 0.00000 -0.00100 -0.00100 2.30551 R23 2.67261 -0.00313 0.00000 -0.02854 -0.02869 2.64392 R24 2.30592 0.00204 0.00000 0.00166 0.00166 2.30758 R25 2.65011 0.00524 0.00000 0.05397 0.05392 2.70402 A1 2.09984 -0.00032 0.00000 0.00164 0.00175 2.10160 A2 2.10755 -0.00064 0.00000 -0.00295 -0.00266 2.10489 A3 2.06337 0.00099 0.00000 0.00219 0.00164 2.06501 A4 2.10038 0.00012 0.00000 0.00931 0.00923 2.10962 A5 2.06266 -0.00072 0.00000 -0.01207 -0.01228 2.05039 A6 2.10732 0.00058 0.00000 0.00425 0.00436 2.11168 A7 2.10328 -0.00099 0.00000 -0.01379 -0.01429 2.08899 A8 1.64733 0.00018 0.00000 -0.02805 -0.02929 1.61804 A9 2.08951 0.00048 0.00000 0.00048 0.00104 2.09055 A10 1.71433 -0.00032 0.00000 -0.01499 -0.01366 1.70067 A11 2.02037 0.00046 0.00000 0.00941 0.00949 2.02987 A12 1.70230 0.00022 0.00000 0.05419 0.05278 1.75508 A13 2.10491 0.00076 0.00000 -0.00030 -0.00145 2.10346 A14 1.58499 -0.00051 0.00000 0.04457 0.04388 1.62887 A15 2.08646 0.00006 0.00000 0.00228 0.00260 2.08906 A16 1.69992 -0.00003 0.00000 0.01195 0.01371 1.71363 A17 2.02681 -0.00085 0.00000 -0.01917 -0.01923 2.00759 A18 1.76793 0.00072 0.00000 -0.01128 -0.01325 1.75469 A19 1.59084 0.00006 0.00000 -0.02329 -0.02099 1.56986 A20 1.87189 -0.00005 0.00000 0.00522 0.00002 1.87191 A21 1.68063 0.00002 0.00000 0.05784 0.06044 1.74107 A22 2.19408 -0.00014 0.00000 0.00888 0.00927 2.20335 A23 2.11344 0.00012 0.00000 -0.01460 -0.01518 2.09826 A24 1.87389 0.00001 0.00000 -0.01064 -0.01081 1.86308 A25 1.87069 -0.00026 0.00000 0.00876 0.00354 1.87422 A26 1.54073 -0.00010 0.00000 0.01611 0.01839 1.55912 A27 1.81126 -0.00006 0.00000 -0.08254 -0.08029 1.73097 A28 2.20042 0.00001 0.00000 0.00380 0.00370 2.20413 A29 1.86078 0.00041 0.00000 0.01031 0.01014 1.87092 A30 2.08620 -0.00021 0.00000 0.01347 0.01264 2.09884 A31 1.87895 0.00029 0.00000 -0.00291 -0.00286 1.87610 A32 1.92303 0.00061 0.00000 0.00297 0.00334 1.92637 A33 1.98163 -0.00098 0.00000 -0.01625 -0.01679 1.96484 A34 1.85317 -0.00038 0.00000 -0.00030 -0.00044 1.85273 A35 1.90344 0.00036 0.00000 0.00989 0.01072 1.91416 A36 1.91866 0.00014 0.00000 0.00752 0.00693 1.92560 A37 1.98581 0.00009 0.00000 0.00034 -0.00005 1.98576 A38 1.86634 0.00019 0.00000 0.01071 0.01095 1.87729 A39 1.92638 -0.00044 0.00000 -0.01006 -0.01003 1.91635 A40 1.90662 -0.00038 0.00000 -0.00772 -0.00702 1.89960 A41 1.91520 0.00047 0.00000 0.01062 0.01018 1.92538 A42 1.85850 0.00006 0.00000 -0.00437 -0.00440 1.85411 A43 2.35265 0.00043 0.00000 0.00320 0.00359 2.35624 A44 1.90135 0.00132 0.00000 0.01433 0.01354 1.91489 A45 2.02914 -0.00175 0.00000 -0.01751 -0.01710 2.01204 A46 2.35641 -0.00095 0.00000 -0.01052 -0.01062 2.34579 A47 1.90190 -0.00065 0.00000 -0.00066 -0.00140 1.90049 A48 2.02482 0.00160 0.00000 0.01161 0.01157 2.03640 A49 1.88668 -0.00108 0.00000 -0.01289 -0.01373 1.87295 D1 0.00320 -0.00009 0.00000 0.00591 0.00589 0.00910 D2 -2.96832 -0.00004 0.00000 -0.00429 -0.00334 -2.97166 D3 2.97738 -0.00001 0.00000 0.01157 0.01060 2.98798 D4 0.00586 0.00005 0.00000 0.00138 0.00137 0.00723 D5 0.01311 0.00019 0.00000 0.02252 0.02245 0.03556 D6 1.79722 -0.00028 0.00000 -0.01537 -0.01373 1.78349 D7 -2.71871 0.00019 0.00000 0.03122 0.03054 -2.68817 D8 -2.96030 0.00007 0.00000 0.01636 0.01729 -2.94300 D9 -1.17619 -0.00040 0.00000 -0.02153 -0.01889 -1.19508 D10 0.59107 0.00007 0.00000 0.02507 0.02538 0.61645 D11 2.93940 -0.00008 0.00000 0.03232 0.03140 2.97080 D12 1.20993 0.00019 0.00000 -0.00839 -0.01107 1.19886 D13 -0.59624 -0.00036 0.00000 -0.02180 -0.02219 -0.61843 D14 -0.03141 0.00002 0.00000 0.02158 0.02166 -0.00975 D15 -1.76089 0.00029 0.00000 -0.01913 -0.02081 -1.78169 D16 2.71612 -0.00026 0.00000 -0.03254 -0.03193 2.68420 D17 0.89232 0.00088 0.00000 0.15258 0.15236 1.04469 D18 -1.33117 0.00096 0.00000 0.14089 0.14071 -1.19046 D19 2.85723 0.00121 0.00000 0.13150 0.13123 2.98846 D20 3.01647 -0.00015 0.00000 0.12964 0.12985 -3.13687 D21 0.79297 -0.00007 0.00000 0.11796 0.11819 0.91117 D22 -1.30181 0.00018 0.00000 0.10856 0.10871 -1.19310 D23 -1.21563 0.00031 0.00000 0.14858 0.14898 -1.06665 D24 2.84406 0.00039 0.00000 0.13690 0.13732 2.98139 D25 0.74928 0.00064 0.00000 0.12751 0.12785 0.87712 D26 1.54138 -0.00045 0.00000 -0.03428 -0.03382 1.50756 D27 -2.72814 -0.00042 0.00000 -0.03470 -0.03419 -2.76233 D28 -0.56745 -0.00049 0.00000 -0.03446 -0.03482 -0.60227 D29 -1.20921 -0.00012 0.00000 -0.02080 -0.02066 -1.22987 D30 0.80446 -0.00009 0.00000 -0.02122 -0.02103 0.78343 D31 2.96515 -0.00016 0.00000 -0.02098 -0.02167 2.94348 D32 -3.00595 0.00001 0.00000 -0.03456 -0.03615 -3.04210 D33 -0.99228 0.00004 0.00000 -0.03498 -0.03652 -1.02880 D34 1.16841 -0.00003 0.00000 -0.03474 -0.03715 1.13126 D35 1.06010 0.00081 0.00000 0.14475 0.14486 1.20496 D36 -1.17632 0.00095 0.00000 0.14331 0.14331 -1.03301 D37 -3.10328 0.00094 0.00000 0.13196 0.13170 -2.97158 D38 -1.05199 0.00013 0.00000 0.13679 0.13664 -0.91536 D39 2.99477 0.00027 0.00000 0.13535 0.13509 3.12986 D40 1.06781 0.00026 0.00000 0.12401 0.12347 1.19129 D41 -3.12205 0.00085 0.00000 0.15628 0.15625 -2.96580 D42 0.92471 0.00098 0.00000 0.15484 0.15470 1.07942 D43 -1.00224 0.00097 0.00000 0.14350 0.14309 -0.85916 D44 0.56921 -0.00043 0.00000 0.00882 0.00899 0.57820 D45 -1.53746 -0.00014 0.00000 0.01087 0.01023 -1.52723 D46 2.73102 -0.00009 0.00000 0.01526 0.01457 2.74559 D47 -2.94932 -0.00035 0.00000 -0.03905 -0.03819 -2.98751 D48 1.22720 -0.00006 0.00000 -0.03700 -0.03695 1.19025 D49 -0.78751 -0.00001 0.00000 -0.03261 -0.03260 -0.82011 D50 -1.13181 -0.00027 0.00000 -0.03776 -0.03571 -1.16752 D51 3.04471 0.00002 0.00000 -0.03571 -0.03447 3.01024 D52 1.03000 0.00007 0.00000 -0.03132 -0.03012 0.99988 D53 0.15812 -0.00007 0.00000 -0.16151 -0.16151 -0.00339 D54 1.91635 -0.00040 0.00000 -0.13156 -0.13255 1.78380 D55 -1.77282 -0.00006 0.00000 -0.07632 -0.07666 -1.84948 D56 -1.66441 -0.00004 0.00000 -0.13927 -0.13818 -1.80259 D57 0.09382 -0.00037 0.00000 -0.10932 -0.10923 -0.01541 D58 2.68783 -0.00003 0.00000 -0.05408 -0.05333 2.63450 D59 1.94804 -0.00006 0.00000 -0.09898 -0.09815 1.84989 D60 -2.57691 -0.00039 0.00000 -0.06903 -0.06919 -2.64611 D61 0.01710 -0.00006 0.00000 -0.01379 -0.01330 0.00380 D62 -1.21750 -0.00024 0.00000 -0.05458 -0.05759 -1.27509 D63 1.91226 -0.00007 0.00000 -0.00569 -0.00937 1.90289 D64 0.44347 -0.00014 0.00000 -0.04886 -0.04854 0.39492 D65 -2.70995 0.00003 0.00000 0.00003 -0.00033 -2.71028 D66 3.14041 -0.00020 0.00000 -0.07935 -0.07782 3.06259 D67 -0.01301 -0.00002 0.00000 -0.03046 -0.02960 -0.04261 D68 1.16422 0.00010 0.00000 0.07188 0.07487 1.23910 D69 -1.98794 0.00027 0.00000 0.07482 0.07884 -1.90911 D70 3.13629 -0.00006 0.00000 0.05036 0.04920 -3.09770 D71 -0.01588 0.00011 0.00000 0.05330 0.05316 0.03728 D72 -0.51008 0.00032 0.00000 0.09773 0.09776 -0.41233 D73 2.62093 0.00049 0.00000 0.10067 0.10172 2.72265 D74 0.00120 0.00007 0.00000 0.01408 0.01381 0.01501 D75 2.08513 0.00011 0.00000 0.02249 0.02275 2.10787 D76 -2.16665 0.00023 0.00000 0.01883 0.01915 -2.14750 D77 -2.09379 0.00009 0.00000 0.02141 0.02091 -2.07288 D78 -0.00986 0.00013 0.00000 0.02982 0.02985 0.01998 D79 2.02155 0.00025 0.00000 0.02615 0.02625 2.04779 D80 2.16428 0.00026 0.00000 0.01189 0.01123 2.17550 D81 -2.03499 0.00030 0.00000 0.02030 0.02016 -2.01482 D82 -0.00358 0.00042 0.00000 0.01664 0.01657 0.01299 D83 0.00778 -0.00014 0.00000 -0.07286 -0.07125 -0.06347 D84 3.14100 0.00001 0.00000 -0.07043 -0.06805 3.07295 D85 0.00291 0.00010 0.00000 0.06419 0.06266 0.06557 D86 3.13520 0.00022 0.00000 0.10250 0.10106 -3.04693 Item Value Threshold Converged? Maximum Force 0.005286 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.426419 0.001800 NO RMS Displacement 0.091983 0.001200 NO Predicted change in Energy=-4.543837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155585 0.620368 -0.575344 2 1 0 1.561281 1.132578 -1.460015 3 6 0 1.046123 -0.768800 -0.552775 4 1 0 1.369822 -1.374209 -1.411486 5 6 0 0.566370 1.342233 0.448539 6 1 0 0.473060 2.436618 0.361184 7 6 0 0.332474 -1.345435 0.510605 8 1 0 0.076219 -2.418280 0.496744 9 6 0 -1.554256 -0.571252 -0.170954 10 1 0 -1.519932 -1.246718 -1.029986 11 6 0 -1.440116 0.835402 -0.210124 12 1 0 -1.287969 1.447010 -1.102179 13 6 0 0.548335 0.779458 1.847895 14 1 0 1.514839 1.074470 2.343688 15 1 0 -0.270688 1.256750 2.450884 16 6 0 0.404804 -0.732151 1.866543 17 1 0 1.296059 -1.175559 2.392874 18 1 0 -0.496709 -1.031354 2.468512 19 6 0 -2.209662 1.370509 0.941529 20 6 0 -2.402030 -0.900001 1.006947 21 8 0 -2.476639 2.486053 1.357154 22 8 0 -2.869419 -1.932360 1.461826 23 8 0 -2.736522 0.312179 1.689760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099815 0.000000 3 C 1.393656 2.168804 0.000000 4 H 2.173331 2.514556 1.099403 0.000000 5 C 1.384413 2.162494 2.385216 3.388848 0.000000 6 H 2.154458 2.490283 3.382074 4.297551 1.101823 7 C 2.391898 3.396153 1.404485 2.184343 2.698540 8 H 3.398203 4.317744 2.182427 2.530778 3.792629 9 C 2.987763 3.777735 2.635675 3.276262 2.922713 10 H 3.294101 3.916612 2.653446 2.917614 3.638868 11 C 2.630074 3.264801 2.978633 3.771128 2.171797 12 H 2.632840 2.888795 3.264911 3.888290 2.419561 13 C 2.503228 3.477503 2.899674 3.992078 1.508390 14 H 2.975907 3.804431 3.465089 4.485354 2.136091 15 H 3.405480 4.320493 3.854713 4.952890 2.171948 16 C 2.890638 3.985053 2.503144 3.476920 2.517918 17 H 3.472090 4.499178 2.984086 3.810258 3.263766 18 H 3.837098 4.934699 3.402564 4.319245 3.293075 19 C 3.766763 4.477056 4.172496 5.087520 2.819608 20 C 4.179927 5.091671 3.786780 4.505614 3.761759 21 O 4.517564 5.106186 5.162533 6.112468 3.375472 22 O 5.183352 6.128793 4.554553 5.151565 4.853283 23 O 4.513776 5.391219 4.528342 5.415135 3.675695 6 7 8 9 10 6 H 0.000000 7 C 3.787613 0.000000 8 H 4.872975 1.103112 0.000000 9 C 3.666124 2.150263 2.552603 0.000000 10 H 4.412974 2.411343 2.500233 1.093329 0.000000 11 C 2.559401 2.901306 3.658604 1.411821 2.239144 12 H 2.494390 3.608969 4.399777 2.238632 2.704661 13 C 2.227589 2.519943 3.503431 3.212641 4.082318 14 H 2.621272 3.257933 4.204775 4.295483 5.097002 15 H 2.512388 3.301493 4.176704 3.444296 4.465918 16 C 3.508826 1.489939 2.197122 2.831113 3.515576 17 H 4.225271 2.121389 2.574427 3.881069 4.432927 18 H 4.172303 2.149324 2.477838 2.880431 3.651419 19 C 2.944552 3.744930 4.447247 2.331868 3.348503 20 C 4.451537 2.814655 2.950796 1.488035 2.246643 21 O 3.113700 4.825771 5.595523 3.540201 4.532914 22 O 5.609951 3.391375 3.137561 2.499648 2.915536 23 O 4.071827 3.681960 4.097585 2.374965 3.362629 11 12 13 14 15 11 C 0.000000 12 H 1.092234 0.000000 13 C 2.862257 3.538443 0.000000 14 H 3.912911 4.457412 1.125599 0.000000 15 H 2.937016 3.700718 1.123478 1.798006 0.000000 16 C 3.189593 4.053090 1.518522 2.173414 2.180246 17 H 4.278577 5.076462 2.162911 2.261176 2.893819 18 H 3.398512 4.417943 2.180899 2.914859 2.299308 19 C 1.484872 2.243237 2.962667 3.990689 2.459820 20 C 2.327695 3.346342 3.497489 4.585551 3.358444 21 O 2.501078 2.922476 3.507673 4.347151 2.752027 22 O 3.535368 4.527168 4.379960 5.388918 4.231083 23 O 2.358811 3.343811 3.321693 4.368384 2.748065 16 17 18 19 20 16 C 0.000000 17 H 1.126042 0.000000 18 H 1.124551 1.800148 0.000000 19 C 3.480268 4.569349 3.321872 0.000000 20 C 2.940306 3.958862 2.404927 2.279583 0.000000 21 O 4.349602 5.358487 4.186573 1.220025 3.404934 22 O 3.510675 4.334837 2.730381 3.408068 1.221120 23 O 3.315088 4.355392 2.725490 1.399104 1.430908 21 22 23 21 O 0.000000 22 O 4.437072 0.000000 23 O 2.214474 2.259994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.304398 -0.685018 -0.670306 2 1 0 -2.915500 -1.242990 -1.394747 3 6 0 -2.302840 0.708632 -0.673962 4 1 0 -2.916112 1.271565 -1.392078 5 6 0 -1.379958 -1.340650 0.124778 6 1 0 -1.231418 -2.426074 0.007284 7 6 0 -1.350393 1.357726 0.128597 8 1 0 -1.195360 2.446628 0.044263 9 6 0 0.299227 0.718135 -1.093414 10 1 0 -0.044582 1.373093 -1.898519 11 6 0 0.289611 -0.693611 -1.104279 12 1 0 -0.074876 -1.331361 -1.912610 13 6 0 -0.986722 -0.752551 1.456974 14 1 0 -1.733307 -1.111665 2.218959 15 1 0 0.010493 -1.154475 1.782892 16 6 0 -0.963588 0.765700 1.440010 17 1 0 -1.687554 1.149040 2.212599 18 1 0 0.050654 1.144161 1.744472 19 6 0 1.409158 -1.146889 -0.240568 20 6 0 1.433069 1.132504 -0.223386 21 8 0 1.875539 -2.230854 0.069223 22 8 0 1.932792 2.205844 0.075530 23 8 0 2.051490 -0.037712 0.320350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180773 0.8787372 0.6757248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3633955035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 0.033477 0.000943 -0.014091 Ang= 4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.491391443475E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9990 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 0.005811570 -0.006881811 -0.009126221 2 1 0.000140200 -0.000125525 -0.000645509 3 6 -0.003439793 -0.004441583 0.006316524 4 1 -0.000583475 0.000100524 0.000535578 5 6 -0.006631744 0.004210036 0.019851944 6 1 -0.000571230 0.000465000 0.002158315 7 6 0.003029051 0.001099672 -0.005641238 8 1 -0.000105197 0.000509699 -0.001325151 9 6 0.002107826 -0.000463902 0.003051034 10 1 -0.000691701 0.000698835 -0.000135203 11 6 0.003912062 0.001668251 -0.000504179 12 1 -0.000635089 -0.000475720 -0.000803067 13 6 -0.001103291 0.006004861 -0.012706546 14 1 -0.000145634 -0.000167753 -0.001089942 15 1 -0.000467978 0.000005671 -0.001273702 16 6 0.000013220 -0.000784940 0.000802492 17 1 0.000114909 -0.000680391 -0.000207550 18 1 0.000168807 0.000576611 0.000358371 19 6 0.001093489 0.002320867 0.000174244 20 6 -0.005496911 0.006149538 0.005142473 21 8 0.000726704 0.006275354 0.000056390 22 8 0.002149145 0.006163860 0.000938976 23 8 0.000605060 -0.022227156 -0.005928033 ------------------------------------------------------------------- Cartesian Forces: Max 0.022227156 RMS 0.004956194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014982143 RMS 0.002400152 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 21 22 23 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 --- -0.09768 -0.00176 0.00391 0.00588 0.00833 Eigenvalues --- 0.01089 0.01269 0.01509 0.01812 0.02070 Eigenvalues --- 0.02181 0.02713 0.02916 0.03064 0.03200 Eigenvalues --- 0.03406 0.03593 0.03605 0.03801 0.03901 Eigenvalues --- 0.04034 0.04110 0.04279 0.04609 0.05668 Eigenvalues --- 0.06377 0.06536 0.06655 0.07357 0.08197 Eigenvalues --- 0.08761 0.09530 0.09945 0.10124 0.11170 Eigenvalues --- 0.11554 0.13453 0.14623 0.16189 0.20667 Eigenvalues --- 0.25614 0.29226 0.30001 0.31191 0.33787 Eigenvalues --- 0.35232 0.37022 0.38842 0.38997 0.39899 Eigenvalues --- 0.40102 0.40216 0.40454 0.40658 0.40777 Eigenvalues --- 0.42556 0.44512 0.44730 0.47950 0.51623 Eigenvalues --- 0.65915 0.94949 0.95835 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D16 1 -0.61314 -0.59942 -0.13641 0.13569 -0.11942 R3 D7 D65 D13 D44 1 0.11860 0.11647 0.10796 -0.10571 0.09606 RFO step: Lambda0=1.319418844D-04 Lambda=-3.04661112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06969911 RMS(Int)= 0.00269392 Iteration 2 RMS(Cart)= 0.00323916 RMS(Int)= 0.00055646 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00055643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07835 0.00051 0.00000 -0.00007 -0.00007 2.07827 R2 2.63363 0.00105 0.00000 0.00376 0.00450 2.63813 R3 2.61616 0.01219 0.00000 0.02384 0.02425 2.64042 R4 2.07757 -0.00065 0.00000 -0.00084 -0.00084 2.07674 R5 2.65409 -0.00680 0.00000 -0.02162 -0.02133 2.63276 R6 2.08214 0.00034 0.00000 0.00056 0.00056 2.08271 R7 4.10410 -0.00255 0.00000 0.04013 0.03974 4.14384 R8 2.85044 -0.01394 0.00000 -0.05748 -0.05763 2.79281 R9 2.08458 -0.00045 0.00000 -0.00186 -0.00186 2.08272 R10 4.06341 -0.00144 0.00000 -0.00765 -0.00768 4.05573 R11 2.81558 0.00023 0.00000 0.00335 0.00352 2.81910 R12 2.06609 -0.00035 0.00000 0.00043 0.00043 2.06652 R13 2.66795 0.00095 0.00000 -0.00133 -0.00195 2.66600 R14 2.81198 0.00029 0.00000 0.00011 0.00011 2.81209 R15 2.06402 0.00030 0.00000 -0.00232 -0.00232 2.06170 R16 2.80600 0.00061 0.00000 0.00624 0.00632 2.81232 R17 2.12707 -0.00065 0.00000 -0.00120 -0.00120 2.12587 R18 2.12307 -0.00034 0.00000 0.00436 0.00436 2.12743 R19 2.86959 0.00239 0.00000 0.01106 0.01099 2.88058 R20 2.12791 0.00026 0.00000 0.00057 0.00057 2.12848 R21 2.12509 -0.00010 0.00000 -0.00255 -0.00255 2.12255 R22 2.30551 0.00560 0.00000 0.00281 0.00281 2.30832 R23 2.64392 0.00783 0.00000 0.03306 0.03294 2.67686 R24 2.30758 -0.00568 0.00000 -0.00300 -0.00300 2.30458 R25 2.70402 -0.01498 0.00000 -0.05773 -0.05782 2.64621 A1 2.10160 0.00070 0.00000 -0.00037 0.00003 2.10162 A2 2.10489 0.00154 0.00000 0.00080 0.00110 2.10599 A3 2.06501 -0.00229 0.00000 -0.00181 -0.00259 2.06242 A4 2.10962 -0.00047 0.00000 -0.00825 -0.00790 2.10172 A5 2.05039 0.00169 0.00000 0.00987 0.00899 2.05938 A6 2.11168 -0.00123 0.00000 -0.00148 -0.00099 2.11069 A7 2.08899 0.00201 0.00000 0.00524 0.00554 2.09453 A8 1.61804 -0.00033 0.00000 -0.01891 -0.01844 1.59961 A9 2.09055 -0.00119 0.00000 0.01669 0.01486 2.10541 A10 1.70067 0.00039 0.00000 0.01236 0.01220 1.71287 A11 2.02987 -0.00070 0.00000 -0.00478 -0.00433 2.02554 A12 1.75508 -0.00025 0.00000 -0.03500 -0.03493 1.72015 A13 2.10346 -0.00129 0.00000 -0.00681 -0.00641 2.09705 A14 1.62887 0.00181 0.00000 0.00846 0.00841 1.63728 A15 2.08906 -0.00005 0.00000 -0.00791 -0.00875 2.08031 A16 1.71363 0.00004 0.00000 0.00751 0.00735 1.72098 A17 2.00759 0.00148 0.00000 0.01065 0.01108 2.01867 A18 1.75469 -0.00233 0.00000 -0.00734 -0.00721 1.74747 A19 1.56986 -0.00028 0.00000 -0.00502 -0.00460 1.56525 A20 1.87191 0.00009 0.00000 0.01671 0.01574 1.88764 A21 1.74107 0.00028 0.00000 -0.00078 -0.00071 1.74036 A22 2.20335 0.00017 0.00000 -0.01351 -0.01315 2.19020 A23 2.09826 -0.00025 0.00000 0.00456 0.00453 2.10279 A24 1.86308 0.00005 0.00000 0.00376 0.00364 1.86672 A25 1.87422 0.00053 0.00000 -0.01306 -0.01476 1.85947 A26 1.55912 0.00057 0.00000 -0.00345 -0.00268 1.55643 A27 1.73097 -0.00076 0.00000 -0.02325 -0.02269 1.70828 A28 2.20413 -0.00010 0.00000 0.01306 0.01330 2.21743 A29 1.87092 -0.00091 0.00000 -0.00492 -0.00534 1.86557 A30 2.09884 0.00084 0.00000 0.01119 0.01065 2.10949 A31 1.87610 -0.00109 0.00000 0.00342 0.00384 1.87994 A32 1.92637 -0.00157 0.00000 -0.01665 -0.01534 1.91103 A33 1.96484 0.00274 0.00000 0.02470 0.02195 1.98678 A34 1.85273 0.00093 0.00000 0.00862 0.00819 1.86092 A35 1.91416 -0.00079 0.00000 -0.00485 -0.00428 1.90987 A36 1.92560 -0.00034 0.00000 -0.01562 -0.01466 1.91094 A37 1.98576 -0.00076 0.00000 -0.01099 -0.01314 1.97262 A38 1.87729 -0.00041 0.00000 -0.01260 -0.01158 1.86571 A39 1.91635 0.00092 0.00000 0.01657 0.01689 1.93324 A40 1.89960 0.00106 0.00000 0.01258 0.01242 1.91202 A41 1.92538 -0.00062 0.00000 -0.00776 -0.00638 1.91900 A42 1.85411 -0.00014 0.00000 0.00302 0.00274 1.85685 A43 2.35624 -0.00131 0.00000 -0.00942 -0.00987 2.34637 A44 1.91489 -0.00400 0.00000 -0.01850 -0.01925 1.89563 A45 2.01204 0.00531 0.00000 0.02759 0.02705 2.03908 A46 2.34579 0.00251 0.00000 0.01210 0.01209 2.35789 A47 1.90049 0.00186 0.00000 0.00473 0.00428 1.90477 A48 2.03640 -0.00435 0.00000 -0.01586 -0.01587 2.02053 A49 1.87295 0.00302 0.00000 0.01106 0.01044 1.88340 D1 0.00910 -0.00001 0.00000 -0.01470 -0.01501 -0.00591 D2 -2.97166 0.00016 0.00000 -0.01559 -0.01571 -2.98737 D3 2.98798 -0.00018 0.00000 -0.02424 -0.02468 2.96331 D4 0.00723 0.00000 0.00000 -0.02513 -0.02538 -0.01815 D5 0.03556 -0.00022 0.00000 -0.00571 -0.00577 0.02980 D6 1.78349 0.00034 0.00000 -0.00169 -0.00169 1.78180 D7 -2.68817 -0.00038 0.00000 -0.05076 -0.05119 -2.73936 D8 -2.94300 0.00003 0.00000 0.00396 0.00403 -2.93897 D9 -1.19508 0.00059 0.00000 0.00799 0.00811 -1.18697 D10 0.61645 -0.00013 0.00000 -0.04108 -0.04139 0.57506 D11 2.97080 0.00005 0.00000 0.01986 0.01926 2.99006 D12 1.19886 -0.00088 0.00000 0.00707 0.00669 1.20555 D13 -0.61843 0.00077 0.00000 0.01216 0.01187 -0.60656 D14 -0.00975 0.00015 0.00000 0.01963 0.01922 0.00947 D15 -1.78169 -0.00078 0.00000 0.00683 0.00665 -1.77504 D16 2.68420 0.00087 0.00000 0.01192 0.01183 2.69603 D17 1.04469 -0.00095 0.00000 0.05912 0.05903 1.10372 D18 -1.19046 -0.00118 0.00000 0.04945 0.04913 -1.14133 D19 2.98846 -0.00208 0.00000 0.04060 0.04047 3.02893 D20 -3.13687 0.00109 0.00000 0.06268 0.06284 -3.07403 D21 0.91117 0.00086 0.00000 0.05301 0.05295 0.96411 D22 -1.19310 -0.00003 0.00000 0.04416 0.04428 -1.14882 D23 -1.06665 0.00041 0.00000 0.05241 0.05296 -1.01369 D24 2.98139 0.00017 0.00000 0.04274 0.04306 3.02445 D25 0.87712 -0.00072 0.00000 0.03389 0.03440 0.91152 D26 1.50756 0.00085 0.00000 0.13593 0.13588 1.64344 D27 -2.76233 0.00052 0.00000 0.13935 0.13967 -2.62266 D28 -0.60227 0.00088 0.00000 0.12444 0.12476 -0.47751 D29 -1.22987 0.00006 0.00000 0.09024 0.09010 -1.13977 D30 0.78343 -0.00027 0.00000 0.09367 0.09389 0.87732 D31 2.94348 0.00009 0.00000 0.07876 0.07898 3.02247 D32 -3.04210 -0.00003 0.00000 0.09684 0.09642 -2.94568 D33 -1.02880 -0.00036 0.00000 0.10027 0.10021 -0.92859 D34 1.13126 0.00000 0.00000 0.08536 0.08530 1.21655 D35 1.20496 -0.00076 0.00000 0.05222 0.05255 1.25751 D36 -1.03301 -0.00085 0.00000 0.06466 0.06473 -0.96828 D37 -2.97158 -0.00104 0.00000 0.05579 0.05618 -2.91540 D38 -0.91536 0.00019 0.00000 0.05628 0.05613 -0.85922 D39 3.12986 0.00010 0.00000 0.06872 0.06832 -3.08501 D40 1.19129 -0.00009 0.00000 0.05985 0.05977 1.25106 D41 -2.96580 -0.00077 0.00000 0.04486 0.04430 -2.92150 D42 1.07942 -0.00087 0.00000 0.05730 0.05649 1.13590 D43 -0.85916 -0.00106 0.00000 0.04843 0.04794 -0.81122 D44 0.57820 0.00082 0.00000 0.07627 0.07529 0.65349 D45 -1.52723 0.00025 0.00000 0.07613 0.07579 -1.45144 D46 2.74559 0.00017 0.00000 0.07086 0.07023 2.81582 D47 -2.98751 0.00084 0.00000 0.06497 0.06418 -2.92333 D48 1.19025 0.00027 0.00000 0.06483 0.06468 1.25493 D49 -0.82011 0.00019 0.00000 0.05956 0.05911 -0.76100 D50 -1.16752 0.00011 0.00000 0.07301 0.07221 -1.09530 D51 3.01024 -0.00046 0.00000 0.07287 0.07271 3.08295 D52 0.99988 -0.00054 0.00000 0.06759 0.06714 1.06702 D53 -0.00339 -0.00137 0.00000 -0.07744 -0.07748 -0.08086 D54 1.78380 -0.00023 0.00000 -0.08646 -0.08698 1.69682 D55 -1.84948 -0.00037 0.00000 -0.04389 -0.04410 -1.89359 D56 -1.80259 -0.00115 0.00000 -0.07792 -0.07768 -1.88027 D57 -0.01541 0.00000 0.00000 -0.08693 -0.08719 -0.10259 D58 2.63450 -0.00015 0.00000 -0.04436 -0.04431 2.59019 D59 1.84989 -0.00101 0.00000 -0.07003 -0.07030 1.77959 D60 -2.64611 0.00014 0.00000 -0.07904 -0.07981 -2.72591 D61 0.00380 0.00000 0.00000 -0.03648 -0.03693 -0.03313 D62 -1.27509 0.00081 0.00000 0.05124 0.05077 -1.22432 D63 1.90289 0.00023 0.00000 0.01652 0.01575 1.91864 D64 0.39492 0.00058 0.00000 0.04589 0.04593 0.44086 D65 -2.71028 0.00000 0.00000 0.01118 0.01091 -2.69937 D66 3.06259 0.00059 0.00000 0.03224 0.03279 3.09539 D67 -0.04261 0.00001 0.00000 -0.00248 -0.00223 -0.04484 D68 1.23910 -0.00016 0.00000 0.15599 0.15642 1.39552 D69 -1.90911 -0.00044 0.00000 0.08833 0.08867 -1.82043 D70 -3.09770 -0.00015 0.00000 0.13110 0.13025 -2.96745 D71 0.03728 -0.00043 0.00000 0.06345 0.06250 0.09978 D72 -0.41233 -0.00056 0.00000 0.17161 0.17121 -0.24112 D73 2.72265 -0.00084 0.00000 0.10396 0.10345 2.82611 D74 0.01501 0.00023 0.00000 -0.13010 -0.13060 -0.11558 D75 2.10787 -0.00004 0.00000 -0.14435 -0.14511 1.96277 D76 -2.14750 0.00005 0.00000 -0.13778 -0.13821 -2.28571 D77 -2.07288 0.00037 0.00000 -0.14712 -0.14694 -2.21982 D78 0.01998 0.00009 0.00000 -0.16137 -0.16145 -0.14147 D79 2.04779 0.00019 0.00000 -0.15480 -0.15456 1.89324 D80 2.17550 -0.00009 0.00000 -0.14559 -0.14589 2.02962 D81 -2.01482 -0.00036 0.00000 -0.15984 -0.16040 -2.17522 D82 0.01299 -0.00026 0.00000 -0.15327 -0.15350 -0.14051 D83 -0.06347 0.00028 0.00000 -0.06483 -0.06453 -0.12801 D84 3.07295 0.00004 0.00000 -0.11785 -0.11885 2.95410 D85 0.06557 -0.00016 0.00000 0.04217 0.04203 0.10760 D86 -3.04693 -0.00076 0.00000 0.01385 0.01401 -3.03292 Item Value Threshold Converged? Maximum Force 0.014982 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.297541 0.001800 NO RMS Displacement 0.069432 0.001200 NO Predicted change in Energy=-2.303065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172580 0.620784 -0.558537 2 1 0 1.588649 1.145047 -1.431200 3 6 0 1.035430 -0.768469 -0.567868 4 1 0 1.336690 -1.351444 -1.449400 5 6 0 0.580775 1.334994 0.486438 6 1 0 0.502136 2.432783 0.428593 7 6 0 0.334291 -1.363402 0.478772 8 1 0 0.080634 -2.435111 0.436563 9 6 0 -1.556930 -0.561080 -0.142299 10 1 0 -1.565348 -1.252773 -0.989265 11 6 0 -1.431574 0.841304 -0.231343 12 1 0 -1.237787 1.428170 -1.130413 13 6 0 0.482119 0.747493 1.838946 14 1 0 1.374400 1.095402 2.429146 15 1 0 -0.428140 1.155937 2.360481 16 6 0 0.431851 -0.775997 1.846586 17 1 0 1.374433 -1.181903 2.310728 18 1 0 -0.416704 -1.128216 2.492714 19 6 0 -2.200518 1.417166 0.905271 20 6 0 -2.363449 -0.848265 1.074862 21 8 0 -2.551630 2.545100 1.216034 22 8 0 -2.802690 -1.856452 1.602004 23 8 0 -2.658189 0.356440 1.725007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099775 0.000000 3 C 1.396038 2.170930 0.000000 4 H 2.170311 2.509239 1.098961 0.000000 5 C 1.397248 2.174678 2.396420 3.396443 0.000000 6 H 2.169622 2.509503 3.394901 4.306241 1.102121 7 C 2.390760 3.393187 1.393196 2.173199 2.709640 8 H 3.394270 4.310473 2.167536 2.511746 3.803461 9 C 3.003379 3.803525 2.635233 3.272037 2.925781 10 H 3.345444 3.986546 2.678838 2.939947 3.671524 11 C 2.633876 3.263995 2.964916 3.735652 2.192827 12 H 2.605530 2.856462 3.210794 3.802097 2.435172 13 C 2.498143 3.475099 2.897766 3.993626 1.477893 14 H 3.031872 3.866606 3.545563 4.586022 2.112193 15 H 3.371848 4.294694 3.797447 4.890478 2.135885 16 C 2.878245 3.971457 2.488765 3.466034 2.515643 17 H 3.394570 4.411644 2.927826 3.764137 3.208222 18 H 3.859399 4.958454 3.406651 4.320241 3.329791 19 C 3.762280 4.459925 4.173548 5.071639 2.813852 20 C 4.162883 5.086523 3.775885 4.507340 3.712320 21 O 4.552124 5.109785 5.198946 6.116095 3.436369 22 O 5.158237 6.123168 4.541279 5.167260 4.783059 23 O 4.467577 5.349689 4.490603 5.380779 3.603125 6 7 8 9 10 6 H 0.000000 7 C 3.800224 0.000000 8 H 4.886115 1.102127 0.000000 9 C 3.678164 2.146198 2.555130 0.000000 10 H 4.457369 2.403331 2.477936 1.093555 0.000000 11 C 2.589894 2.912605 3.669846 1.410789 2.231032 12 H 2.543045 3.585217 4.372481 2.243956 2.704566 13 C 2.197657 2.515512 3.500976 3.129763 4.023924 14 H 2.559618 3.306283 4.255437 4.236622 5.083462 15 H 2.495583 3.235614 4.105598 3.238244 4.279711 16 C 3.508833 1.491803 2.205488 2.820834 3.501167 17 H 4.167647 2.114450 2.599412 3.872422 4.420101 18 H 4.217294 2.162237 2.486579 2.926611 3.668662 19 C 2.926267 3.786650 4.501486 2.329177 3.334859 20 C 4.403920 2.810425 2.983126 1.488095 2.249714 21 O 3.155656 4.914110 5.686729 3.533107 4.501104 22 O 5.540424 3.368293 3.163330 2.504496 2.934301 23 O 3.997442 3.669590 4.117523 2.354028 3.339333 11 12 13 14 15 11 C 0.000000 12 H 1.091005 0.000000 13 C 2.820836 3.498355 0.000000 14 H 3.875082 4.427722 1.124964 0.000000 15 H 2.797038 3.593881 1.125787 1.804863 0.000000 16 C 3.225803 4.063074 1.524338 2.174836 2.176245 17 H 4.292920 5.047536 2.177469 2.280381 2.952497 18 H 3.511332 4.509582 2.180270 2.855971 2.288006 19 C 1.488215 2.251884 2.918347 3.899457 2.308073 20 C 2.330066 3.363407 3.350749 4.425319 3.068398 21 O 2.500469 2.911963 3.580927 4.357405 2.783656 22 O 3.538221 4.550139 4.198409 5.181283 3.910021 23 O 2.359446 3.364457 3.166612 4.159766 2.452782 16 17 18 19 20 16 C 0.000000 17 H 1.126342 0.000000 18 H 1.123203 1.801158 0.000000 19 C 3.553225 4.637967 3.490120 0.000000 20 C 2.900773 3.951004 2.424560 2.277606 0.000000 21 O 4.508707 5.522940 4.436334 1.221510 3.401510 22 O 3.418985 4.290182 2.648891 3.400680 1.219530 23 O 3.293257 4.355640 2.796038 1.416535 1.400313 21 22 23 21 O 0.000000 22 O 4.425569 0.000000 23 O 2.249586 2.221013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.262243 -0.880732 -0.571249 2 1 0 -2.841956 -1.546425 -1.227214 3 6 0 -2.343042 0.504885 -0.721106 4 1 0 -2.982419 0.944026 -1.499610 5 6 0 -1.280146 -1.396097 0.278567 6 1 0 -1.060325 -2.476070 0.275834 7 6 0 -1.452616 1.294044 0.003715 8 1 0 -1.386579 2.376639 -0.192022 9 6 0 0.255946 0.658143 -1.128810 10 1 0 -0.097814 1.245419 -1.980762 11 6 0 0.319752 -0.750167 -1.074794 12 1 0 -0.049642 -1.454056 -1.822042 13 6 0 -0.861848 -0.651556 1.484740 14 1 0 -1.468989 -1.034392 2.350973 15 1 0 0.214364 -0.886617 1.716925 16 6 0 -1.039175 0.858014 1.369153 17 1 0 -1.844406 1.198414 2.079349 18 1 0 -0.096255 1.379987 1.685430 19 6 0 1.475826 -1.097532 -0.204383 20 6 0 1.343397 1.175663 -0.254710 21 8 0 2.068965 -2.132926 0.056832 22 8 0 1.767306 2.282287 0.033276 23 8 0 1.998593 0.096274 0.350694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249761 0.8853425 0.6788239 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3357255539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999066 0.029109 -0.003323 -0.031768 Ang= 4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.487112051649E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9990 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 -0.001591219 0.003318043 0.002492562 2 1 -0.000011255 -0.000004004 0.000323656 3 6 0.001297477 0.000807291 -0.001048088 4 1 0.000011797 -0.000220664 -0.000272938 5 6 0.002707481 0.000469448 -0.012113672 6 1 -0.000164008 0.000379044 -0.000072256 7 6 0.001010350 -0.002274434 0.003235234 8 1 -0.001191350 -0.000065170 -0.000138371 9 6 0.000419514 0.000686942 -0.004088908 10 1 0.000111341 -0.000119411 0.000234913 11 6 0.000408887 -0.000506056 0.003671715 12 1 -0.001506082 -0.000546990 -0.000836072 13 6 -0.001029892 -0.004026616 0.007355679 14 1 0.000395098 -0.000412663 0.000722118 15 1 0.002233275 0.000121236 0.002674174 16 6 0.000980253 0.001266892 -0.001261216 17 1 -0.000116334 0.000685272 0.000350888 18 1 -0.000202177 -0.000070964 -0.000341560 19 6 -0.003988161 0.000195302 -0.003027153 20 6 0.002536402 -0.002528120 -0.001739307 21 8 0.003025047 -0.004657908 0.002436485 22 8 -0.000610247 -0.004514308 0.000828678 23 8 -0.004726199 0.012017840 0.000613437 ------------------------------------------------------------------- Cartesian Forces: Max 0.012113672 RMS 0.002914816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009675111 RMS 0.001501495 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 20 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 --- -0.09817 0.00087 0.00263 0.00747 0.00843 Eigenvalues --- 0.01091 0.01271 0.01506 0.01821 0.02073 Eigenvalues --- 0.02197 0.02715 0.02910 0.03069 0.03197 Eigenvalues --- 0.03420 0.03593 0.03611 0.03808 0.03912 Eigenvalues --- 0.04035 0.04141 0.04271 0.04616 0.05684 Eigenvalues --- 0.06382 0.06546 0.06666 0.07362 0.08251 Eigenvalues --- 0.08753 0.09511 0.09955 0.10176 0.11287 Eigenvalues --- 0.11557 0.13524 0.14634 0.16446 0.20925 Eigenvalues --- 0.25739 0.29595 0.30318 0.31321 0.33781 Eigenvalues --- 0.35492 0.37215 0.38937 0.39070 0.39900 Eigenvalues --- 0.40106 0.40218 0.40466 0.40664 0.40781 Eigenvalues --- 0.42608 0.44672 0.44798 0.48157 0.51731 Eigenvalues --- 0.66076 0.95020 0.95948 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D7 1 -0.60830 -0.60115 -0.13566 0.13484 0.11957 D16 R3 D65 D13 D28 1 -0.11887 0.11717 0.11355 -0.10533 -0.09999 RFO step: Lambda0=5.639445409D-05 Lambda=-2.79044081D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03572913 RMS(Int)= 0.00124951 Iteration 2 RMS(Cart)= 0.00155585 RMS(Int)= 0.00022096 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00022093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07827 -0.00026 0.00000 -0.00036 -0.00036 2.07791 R2 2.63813 0.00023 0.00000 0.00136 0.00162 2.63974 R3 2.64042 -0.00411 0.00000 -0.00527 -0.00517 2.63524 R4 2.07674 0.00034 0.00000 0.00073 0.00073 2.07746 R5 2.63276 0.00176 0.00000 0.00174 0.00187 2.63463 R6 2.08271 0.00039 0.00000 0.00038 0.00038 2.08309 R7 4.14384 0.00294 0.00000 -0.02751 -0.02756 4.11628 R8 2.79281 0.00968 0.00000 0.01951 0.01940 2.81221 R9 2.08272 0.00034 0.00000 0.00004 0.00004 2.08276 R10 4.05573 0.00218 0.00000 0.03182 0.03181 4.08754 R11 2.81910 0.00027 0.00000 -0.00339 -0.00341 2.81569 R12 2.06652 -0.00011 0.00000 -0.00114 -0.00114 2.06538 R13 2.66600 0.00040 0.00000 -0.00034 -0.00042 2.66558 R14 2.81209 0.00162 0.00000 0.00168 0.00166 2.81375 R15 2.06170 0.00013 0.00000 0.00229 0.00229 2.06399 R16 2.81232 -0.00006 0.00000 -0.00123 -0.00120 2.81112 R17 2.12587 0.00056 0.00000 0.00180 0.00180 2.12767 R18 2.12743 -0.00052 0.00000 -0.00265 -0.00265 2.12477 R19 2.88058 -0.00151 0.00000 -0.00354 -0.00370 2.87688 R20 2.12848 -0.00020 0.00000 -0.00009 -0.00009 2.12839 R21 2.12255 -0.00002 0.00000 0.00100 0.00100 2.12355 R22 2.30832 -0.00455 0.00000 -0.00165 -0.00165 2.30667 R23 2.67686 -0.00404 0.00000 -0.01103 -0.01103 2.66583 R24 2.30458 0.00431 0.00000 0.00160 0.00160 2.30618 R25 2.64621 0.00765 0.00000 0.01711 0.01709 2.66329 A1 2.10162 -0.00011 0.00000 -0.00059 -0.00047 2.10115 A2 2.10599 -0.00043 0.00000 0.00104 0.00112 2.10712 A3 2.06242 0.00057 0.00000 -0.00015 -0.00034 2.06208 A4 2.10172 0.00003 0.00000 -0.00024 -0.00018 2.10154 A5 2.05938 0.00000 0.00000 0.00143 0.00126 2.06064 A6 2.11069 -0.00006 0.00000 -0.00210 -0.00201 2.10868 A7 2.09453 -0.00035 0.00000 0.00876 0.00883 2.10336 A8 1.59961 -0.00077 0.00000 0.00925 0.00932 1.60893 A9 2.10541 -0.00005 0.00000 -0.01177 -0.01216 2.09325 A10 1.71287 -0.00015 0.00000 -0.00796 -0.00797 1.70490 A11 2.02554 0.00016 0.00000 -0.00473 -0.00469 2.02085 A12 1.72015 0.00159 0.00000 0.02021 0.02034 1.74049 A13 2.09705 0.00039 0.00000 0.00577 0.00574 2.10279 A14 1.63728 -0.00177 0.00000 -0.00597 -0.00601 1.63127 A15 2.08031 -0.00028 0.00000 0.00232 0.00207 2.08238 A16 1.72098 -0.00053 0.00000 -0.01669 -0.01668 1.70431 A17 2.01867 -0.00015 0.00000 0.00359 0.00348 2.02215 A18 1.74747 0.00246 0.00000 -0.00390 -0.00379 1.74368 A19 1.56525 -0.00050 0.00000 -0.00684 -0.00684 1.55841 A20 1.88764 0.00010 0.00000 -0.00725 -0.00732 1.88032 A21 1.74036 0.00091 0.00000 0.01319 0.01327 1.75363 A22 2.19020 0.00059 0.00000 0.00670 0.00678 2.19698 A23 2.10279 -0.00026 0.00000 -0.00487 -0.00462 2.09817 A24 1.86672 -0.00054 0.00000 -0.00081 -0.00110 1.86562 A25 1.85947 -0.00041 0.00000 0.00927 0.00899 1.86845 A26 1.55643 -0.00054 0.00000 0.01029 0.01043 1.56687 A27 1.70828 0.00174 0.00000 0.01334 0.01360 1.72188 A28 2.21743 -0.00008 0.00000 -0.01593 -0.01587 2.20156 A29 1.86557 0.00044 0.00000 0.00355 0.00304 1.86862 A30 2.10949 -0.00066 0.00000 -0.00238 -0.00256 2.10692 A31 1.87994 0.00105 0.00000 -0.00481 -0.00468 1.87525 A32 1.91103 0.00190 0.00000 0.01053 0.01071 1.92175 A33 1.98678 -0.00214 0.00000 -0.00340 -0.00401 1.98278 A34 1.86092 -0.00120 0.00000 -0.00611 -0.00616 1.85476 A35 1.90987 0.00049 0.00000 -0.00413 -0.00399 1.90589 A36 1.91094 -0.00005 0.00000 0.00741 0.00755 1.91849 A37 1.97262 0.00135 0.00000 0.00689 0.00642 1.97904 A38 1.86571 -0.00032 0.00000 0.00415 0.00432 1.87003 A39 1.93324 -0.00025 0.00000 -0.00648 -0.00635 1.92689 A40 1.91202 -0.00049 0.00000 -0.00653 -0.00646 1.90556 A41 1.91900 -0.00064 0.00000 0.00146 0.00166 1.92065 A42 1.85685 0.00029 0.00000 0.00009 0.00003 1.85687 A43 2.34637 0.00142 0.00000 0.00646 0.00638 2.35275 A44 1.89563 0.00251 0.00000 0.00815 0.00692 1.90255 A45 2.03908 -0.00387 0.00000 -0.01119 -0.01128 2.02780 A46 2.35789 -0.00151 0.00000 -0.00477 -0.00435 2.35354 A47 1.90477 -0.00081 0.00000 0.00021 -0.00064 1.90413 A48 2.02053 0.00232 0.00000 0.00455 0.00497 2.02550 A49 1.88340 -0.00147 0.00000 0.00083 -0.00041 1.88298 D1 -0.00591 -0.00022 0.00000 0.00108 0.00101 -0.00490 D2 -2.98737 -0.00003 0.00000 0.00767 0.00757 -2.97980 D3 2.96331 -0.00004 0.00000 0.00319 0.00312 2.96643 D4 -0.01815 0.00015 0.00000 0.00978 0.00968 -0.00847 D5 0.02980 -0.00001 0.00000 -0.00341 -0.00352 0.02627 D6 1.78180 -0.00068 0.00000 -0.00601 -0.00599 1.77581 D7 -2.73936 0.00070 0.00000 0.02159 0.02151 -2.71785 D8 -2.93897 -0.00022 0.00000 -0.00536 -0.00548 -2.94445 D9 -1.18697 -0.00089 0.00000 -0.00795 -0.00795 -1.19491 D10 0.57506 0.00049 0.00000 0.01964 0.01955 0.59461 D11 2.99006 -0.00072 0.00000 -0.03178 -0.03183 2.95823 D12 1.20555 0.00090 0.00000 -0.00969 -0.00967 1.19588 D13 -0.60656 -0.00086 0.00000 -0.00210 -0.00211 -0.60867 D14 0.00947 -0.00054 0.00000 -0.02533 -0.02542 -0.01595 D15 -1.77504 0.00108 0.00000 -0.00325 -0.00325 -1.77830 D16 2.69603 -0.00068 0.00000 0.00434 0.00430 2.70033 D17 1.10372 0.00017 0.00000 -0.02134 -0.02129 1.08243 D18 -1.14133 0.00054 0.00000 -0.01018 -0.01030 -1.15163 D19 3.02893 0.00118 0.00000 -0.01024 -0.01046 3.01847 D20 -3.07403 -0.00034 0.00000 -0.01168 -0.01158 -3.08561 D21 0.96411 0.00003 0.00000 -0.00052 -0.00059 0.96352 D22 -1.14882 0.00067 0.00000 -0.00058 -0.00075 -1.14957 D23 -1.01369 0.00017 0.00000 -0.01367 -0.01357 -1.02726 D24 3.02445 0.00054 0.00000 -0.00251 -0.00258 3.02187 D25 0.91152 0.00118 0.00000 -0.00257 -0.00274 0.90878 D26 1.64344 -0.00097 0.00000 -0.06993 -0.06983 1.57361 D27 -2.62266 -0.00082 0.00000 -0.07426 -0.07410 -2.69676 D28 -0.47751 -0.00096 0.00000 -0.05905 -0.05893 -0.53644 D29 -1.13977 -0.00018 0.00000 -0.04872 -0.04882 -1.18859 D30 0.87732 -0.00003 0.00000 -0.05305 -0.05309 0.82423 D31 3.02247 -0.00018 0.00000 -0.03784 -0.03792 2.98455 D32 -2.94568 -0.00092 0.00000 -0.04920 -0.04930 -2.99499 D33 -0.92859 -0.00076 0.00000 -0.05353 -0.05358 -0.98217 D34 1.21655 -0.00091 0.00000 -0.03832 -0.03841 1.17815 D35 1.25751 0.00014 0.00000 -0.01754 -0.01740 1.24011 D36 -0.96828 -0.00031 0.00000 -0.02021 -0.02021 -0.98849 D37 -2.91540 -0.00013 0.00000 -0.02258 -0.02222 -2.93762 D38 -0.85922 0.00022 0.00000 -0.01933 -0.01934 -0.87857 D39 -3.08501 -0.00024 0.00000 -0.02199 -0.02215 -3.10717 D40 1.25106 -0.00006 0.00000 -0.02437 -0.02417 1.22689 D41 -2.92150 -0.00014 0.00000 -0.01733 -0.01740 -2.93890 D42 1.13590 -0.00059 0.00000 -0.01999 -0.02021 1.11569 D43 -0.81122 -0.00041 0.00000 -0.02237 -0.02222 -0.83344 D44 0.65349 0.00011 0.00000 -0.03833 -0.03842 0.61507 D45 -1.45144 0.00012 0.00000 -0.03717 -0.03720 -1.48864 D46 2.81582 0.00008 0.00000 -0.03627 -0.03637 2.77945 D47 -2.92333 0.00012 0.00000 -0.00937 -0.00943 -2.93275 D48 1.25493 0.00012 0.00000 -0.00821 -0.00821 1.24672 D49 -0.76100 0.00009 0.00000 -0.00731 -0.00738 -0.76838 D50 -1.09530 0.00080 0.00000 -0.02961 -0.02963 -1.12493 D51 3.08295 0.00081 0.00000 -0.02845 -0.02841 3.05454 D52 1.06702 0.00077 0.00000 -0.02755 -0.02758 1.03945 D53 -0.08086 0.00104 0.00000 0.02640 0.02639 -0.05447 D54 1.69682 -0.00006 0.00000 0.04050 0.04023 1.73705 D55 -1.89359 -0.00091 0.00000 0.00663 0.00649 -1.88710 D56 -1.88027 0.00133 0.00000 0.03797 0.03804 -1.84223 D57 -0.10259 0.00023 0.00000 0.05207 0.05188 -0.05071 D58 2.59019 -0.00062 0.00000 0.01820 0.01814 2.60833 D59 1.77959 0.00187 0.00000 0.03796 0.03787 1.81747 D60 -2.72591 0.00077 0.00000 0.05206 0.05172 -2.67420 D61 -0.03313 -0.00008 0.00000 0.01819 0.01797 -0.01516 D62 -1.22432 0.00020 0.00000 0.02739 0.02732 -1.19700 D63 1.91864 0.00114 0.00000 0.03280 0.03265 1.95129 D64 0.44086 0.00010 0.00000 0.02620 0.02618 0.46704 D65 -2.69937 0.00104 0.00000 0.03162 0.03151 -2.66785 D66 3.09539 -0.00011 0.00000 0.03026 0.03033 3.12571 D67 -0.04484 0.00084 0.00000 0.03568 0.03566 -0.00918 D68 1.39552 -0.00138 0.00000 -0.14068 -0.14068 1.25484 D69 -1.82043 -0.00060 0.00000 -0.08059 -0.08069 -1.90113 D70 -2.96745 -0.00106 0.00000 -0.12480 -0.12499 -3.09244 D71 0.09978 -0.00028 0.00000 -0.06471 -0.06500 0.03478 D72 -0.24112 -0.00169 0.00000 -0.16049 -0.16078 -0.40190 D73 2.82611 -0.00090 0.00000 -0.10040 -0.10079 2.72532 D74 -0.11558 0.00025 0.00000 0.06369 0.06368 -0.05190 D75 1.96277 0.00038 0.00000 0.06889 0.06882 2.03159 D76 -2.28571 0.00008 0.00000 0.06604 0.06604 -2.21967 D77 -2.21982 -0.00002 0.00000 0.07512 0.07516 -2.14466 D78 -0.14147 0.00012 0.00000 0.08031 0.08029 -0.06118 D79 1.89324 -0.00018 0.00000 0.07746 0.07752 1.97076 D80 2.02962 0.00117 0.00000 0.08060 0.08057 2.11019 D81 -2.17522 0.00131 0.00000 0.08580 0.08571 -2.08951 D82 -0.14051 0.00100 0.00000 0.08295 0.08293 -0.05758 D83 -0.12801 0.00097 0.00000 0.08753 0.08757 -0.04044 D84 2.95410 0.00180 0.00000 0.13628 0.13568 3.08979 D85 0.10760 -0.00117 0.00000 -0.07663 -0.07663 0.03098 D86 -3.03292 -0.00042 0.00000 -0.07238 -0.07241 -3.10533 Item Value Threshold Converged? Maximum Force 0.009675 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.176607 0.001800 NO RMS Displacement 0.035781 0.001200 NO Predicted change in Energy=-1.694451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164437 0.622939 -0.564944 2 1 0 1.571964 1.141215 -1.444939 3 6 0 1.046316 -0.768925 -0.556467 4 1 0 1.355311 -1.358947 -1.431087 5 6 0 0.567610 1.340144 0.471432 6 1 0 0.473751 2.436830 0.411549 7 6 0 0.346853 -1.361480 0.493957 8 1 0 0.079856 -2.430105 0.455375 9 6 0 -1.557855 -0.565309 -0.151731 10 1 0 -1.542302 -1.253411 -1.000740 11 6 0 -1.435100 0.838110 -0.222728 12 1 0 -1.263730 1.424755 -1.127947 13 6 0 0.511999 0.759449 1.840489 14 1 0 1.443859 1.083814 2.382810 15 1 0 -0.352740 1.196540 2.410939 16 6 0 0.427746 -0.760528 1.854987 17 1 0 1.350644 -1.177614 2.347772 18 1 0 -0.443869 -1.092018 2.482030 19 6 0 -2.213525 1.402361 0.912426 20 6 0 -2.395754 -0.866500 1.041690 21 8 0 -2.480580 2.529979 1.295984 22 8 0 -2.822217 -1.886400 1.558655 23 8 0 -2.751645 0.342609 1.672307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099582 0.000000 3 C 1.396893 2.171249 0.000000 4 H 2.171292 2.509570 1.099347 0.000000 5 C 1.394511 2.172736 2.394558 3.394871 0.000000 6 H 2.172737 2.516196 3.397315 4.310496 1.102322 7 C 2.393248 3.394658 1.394188 2.173197 2.710723 8 H 3.396828 4.311834 2.171955 2.516525 3.801702 9 C 2.998925 3.792147 2.643289 3.279199 2.921760 10 H 3.322205 3.953505 2.670777 2.931296 3.653156 11 C 2.630779 3.260078 2.975125 3.751477 2.178243 12 H 2.618372 2.867410 3.236531 3.834092 2.432895 13 C 2.496081 3.473228 2.892546 3.987729 1.488159 14 H 2.996621 3.830323 3.497146 4.529982 2.118226 15 H 3.389206 4.309912 3.824383 4.920275 2.151592 16 C 2.883186 3.976855 2.489540 3.466520 2.519248 17 H 3.429370 4.450911 2.948600 3.783209 3.236186 18 H 3.848607 4.946919 3.399633 4.315180 3.313760 19 C 3.768388 4.467136 4.183144 5.084630 2.816568 20 C 4.180271 5.094805 3.796245 4.519692 3.738449 21 O 4.515086 5.085709 5.172363 6.105302 3.374470 22 O 5.167191 6.123468 4.548411 5.164155 4.804536 23 O 4.518802 5.389675 4.541746 5.421571 3.668055 6 7 8 9 10 6 H 0.000000 7 C 3.801323 0.000000 8 H 4.883045 1.102150 0.000000 9 C 3.668453 2.163033 2.555022 0.000000 10 H 4.435866 2.411369 2.477150 1.092952 0.000000 11 C 2.569421 2.920135 3.665535 1.410566 2.234112 12 H 2.532427 3.603839 4.378593 2.236037 2.695618 13 C 2.203846 2.517690 3.504075 3.163576 4.042814 14 H 2.580238 3.278820 4.233573 4.260726 5.082145 15 H 2.493785 3.272265 4.142937 3.335219 4.365418 16 C 3.508380 1.489997 2.206225 2.829776 3.504169 17 H 4.193102 2.116137 2.600923 3.883529 4.425767 18 H 4.193052 2.156453 2.484371 2.907762 3.655447 19 C 2.922748 3.790708 4.489575 2.331107 3.341239 20 C 4.420761 2.840231 2.986180 1.488974 2.247132 21 O 3.085283 4.876585 5.644899 3.539507 4.524307 22 O 5.556039 3.384099 3.151963 2.503860 2.930762 23 O 4.047030 3.727348 4.145632 2.361475 3.339906 11 12 13 14 15 11 C 0.000000 12 H 1.092219 0.000000 13 C 2.838000 3.522422 0.000000 14 H 3.890707 4.446650 1.125917 0.000000 15 H 2.869874 3.661379 1.124382 1.800351 0.000000 16 C 3.216013 4.066257 1.522380 2.170872 2.179073 17 H 4.293132 5.068323 2.170916 2.263620 2.922690 18 H 3.467513 4.476411 2.180180 2.882292 2.291475 19 C 1.487582 2.250719 2.950104 3.954738 2.398004 20 C 2.329658 3.352410 3.425904 4.510539 3.210122 21 O 2.502386 2.928769 3.519487 4.321319 2.747524 22 O 3.538415 4.539875 4.265787 5.263156 4.040944 23 O 2.360079 3.350576 3.294452 4.319312 2.651325 16 17 18 19 20 16 C 0.000000 17 H 1.126295 0.000000 18 H 1.123735 1.801563 0.000000 19 C 3.541585 4.628152 3.437625 0.000000 20 C 2.940210 3.979717 2.436246 2.279835 0.000000 21 O 4.426995 5.434224 4.321314 1.220638 3.407042 22 O 3.452196 4.305561 2.672116 3.406474 1.220377 23 O 3.370283 4.426749 2.835425 1.410697 1.409355 21 22 23 21 O 0.000000 22 O 4.437355 0.000000 23 O 2.235998 2.233020 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.279310 -0.800946 -0.621369 2 1 0 -2.867894 -1.420418 -1.313398 3 6 0 -2.331725 0.592658 -0.701540 4 1 0 -2.958225 1.083232 -1.460091 5 6 0 -1.316556 -1.376489 0.207195 6 1 0 -1.114458 -2.459196 0.162286 7 6 0 -1.424522 1.328078 0.059972 8 1 0 -1.311568 2.412885 -0.098678 9 6 0 0.278092 0.687142 -1.110077 10 1 0 -0.074850 1.306988 -1.938187 11 6 0 0.308670 -0.722911 -1.087493 12 1 0 -0.055927 -1.387790 -1.873589 13 6 0 -0.920994 -0.695946 1.470131 14 1 0 -1.600255 -1.074292 2.284471 15 1 0 0.121259 -0.999687 1.762848 16 6 0 -1.018978 0.821718 1.401324 17 1 0 -1.793493 1.176315 2.138160 18 1 0 -0.045223 1.285273 1.717075 19 6 0 1.454653 -1.120945 -0.226568 20 6 0 1.394236 1.158021 -0.244316 21 8 0 1.957908 -2.184584 0.098028 22 8 0 1.831268 2.250918 0.078016 23 8 0 2.065729 0.040469 0.290899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206420 0.8800151 0.6748502 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5364813958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.012649 0.002291 0.013827 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502816837015E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 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 -0.000220125 0.000263757 0.000205048 2 1 -0.000013089 -0.000012728 0.000032677 3 6 0.000049676 0.000398362 -0.000608902 4 1 0.000008225 -0.000003421 -0.000070609 5 6 0.000342129 0.000022432 -0.001547324 6 1 -0.000031757 -0.000009432 -0.000197057 7 6 0.000279897 -0.000514475 0.000960808 8 1 -0.000180370 -0.000006881 -0.000060327 9 6 -0.000134218 0.000602312 -0.000599059 10 1 0.000237096 0.000031203 0.000014985 11 6 0.000338995 -0.000578137 0.000904968 12 1 -0.000548900 -0.000002128 -0.000026155 13 6 -0.000284760 -0.000440149 0.001095683 14 1 0.000124400 -0.000084741 0.000012477 15 1 0.000253226 0.000036276 0.000314905 16 6 -0.000049630 0.000303237 -0.000014515 17 1 -0.000114273 0.000047060 0.000186111 18 1 -0.000124777 0.000038475 -0.000189055 19 6 -0.000454036 -0.000210877 -0.000223889 20 6 0.000224588 0.000241530 -0.000010157 21 8 0.000512770 -0.000570869 0.000383058 22 8 0.000069398 -0.000383078 0.000169535 23 8 -0.000284465 0.000832274 -0.000733207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547324 RMS 0.000406764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298902 RMS 0.000185997 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 12 20 21 23 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09869 0.00079 0.00423 0.00783 0.00862 Eigenvalues --- 0.01075 0.01231 0.01507 0.01815 0.02084 Eigenvalues --- 0.02221 0.02719 0.02901 0.03069 0.03187 Eigenvalues --- 0.03461 0.03559 0.03605 0.03786 0.03903 Eigenvalues --- 0.04022 0.04101 0.04283 0.04646 0.05690 Eigenvalues --- 0.06390 0.06496 0.06662 0.07360 0.08280 Eigenvalues --- 0.08780 0.09525 0.09946 0.10124 0.11004 Eigenvalues --- 0.11553 0.13511 0.14629 0.16406 0.20835 Eigenvalues --- 0.25671 0.29575 0.30296 0.31301 0.33810 Eigenvalues --- 0.35419 0.37114 0.38968 0.39077 0.39899 Eigenvalues --- 0.40105 0.40217 0.40463 0.40664 0.40774 Eigenvalues --- 0.42602 0.44763 0.44784 0.48143 0.51798 Eigenvalues --- 0.66005 0.95021 0.96002 Eigenvectors required to have negative eigenvalues: R10 R7 D58 R13 D7 1 -0.60654 -0.60169 -0.13641 0.13549 0.12010 D16 R3 D65 D13 D28 1 -0.11910 0.11668 0.11193 -0.10537 -0.10071 RFO step: Lambda0=4.609731907D-07 Lambda=-3.45708695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05288639 RMS(Int)= 0.00109808 Iteration 2 RMS(Cart)= 0.00141875 RMS(Int)= 0.00028185 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00028185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07791 -0.00004 0.00000 -0.00020 -0.00020 2.07771 R2 2.63974 -0.00011 0.00000 -0.00155 -0.00126 2.63848 R3 2.63524 -0.00043 0.00000 0.00194 0.00207 2.63732 R4 2.07746 0.00006 0.00000 0.00045 0.00045 2.07792 R5 2.63463 0.00063 0.00000 0.00045 0.00060 2.63523 R6 2.08309 0.00000 0.00000 -0.00019 -0.00019 2.08290 R7 4.11628 0.00009 0.00000 -0.02699 -0.02704 4.08924 R8 2.81221 0.00130 0.00000 -0.00116 -0.00121 2.81101 R9 2.08276 0.00005 0.00000 0.00040 0.00040 2.08316 R10 4.08754 0.00005 0.00000 0.02270 0.02265 4.11019 R11 2.81569 0.00013 0.00000 -0.00018 -0.00022 2.81546 R12 2.06538 -0.00003 0.00000 -0.00076 -0.00076 2.06462 R13 2.66558 -0.00053 0.00000 -0.00219 -0.00242 2.66316 R14 2.81375 -0.00010 0.00000 -0.00525 -0.00523 2.80852 R15 2.06399 -0.00007 0.00000 0.00089 0.00089 2.06489 R16 2.81112 -0.00028 0.00000 0.00184 0.00179 2.81291 R17 2.12767 0.00008 0.00000 0.00070 0.00070 2.12837 R18 2.12477 -0.00002 0.00000 -0.00059 -0.00059 2.12419 R19 2.87688 -0.00026 0.00000 0.00132 0.00121 2.87809 R20 2.12839 -0.00003 0.00000 -0.00038 -0.00038 2.12801 R21 2.12355 -0.00002 0.00000 0.00079 0.00079 2.12434 R22 2.30667 -0.00052 0.00000 0.00068 0.00068 2.30735 R23 2.66583 -0.00078 0.00000 -0.00093 -0.00091 2.66492 R24 2.30618 0.00037 0.00000 0.00020 0.00020 2.30638 R25 2.66329 0.00006 0.00000 -0.00207 -0.00201 2.66129 A1 2.10115 0.00000 0.00000 0.00025 0.00037 2.10152 A2 2.10712 -0.00002 0.00000 0.00082 0.00097 2.10809 A3 2.06208 0.00002 0.00000 -0.00086 -0.00116 2.06092 A4 2.10154 -0.00001 0.00000 -0.00115 -0.00104 2.10050 A5 2.06064 -0.00005 0.00000 0.00043 0.00015 2.06078 A6 2.10868 0.00006 0.00000 0.00022 0.00036 2.10904 A7 2.10336 -0.00013 0.00000 -0.00634 -0.00622 2.09714 A8 1.60893 -0.00002 0.00000 0.01833 0.01818 1.62710 A9 2.09325 0.00016 0.00000 -0.00766 -0.00795 2.08531 A10 1.70490 0.00002 0.00000 -0.00752 -0.00713 1.69777 A11 2.02085 -0.00001 0.00000 0.00788 0.00793 2.02878 A12 1.74049 -0.00004 0.00000 0.00420 0.00396 1.74446 A13 2.10279 -0.00003 0.00000 -0.00026 -0.00017 2.10262 A14 1.63127 -0.00027 0.00000 -0.01256 -0.01269 1.61857 A15 2.08238 0.00012 0.00000 0.00947 0.00922 2.09160 A16 1.70431 -0.00002 0.00000 0.00352 0.00388 1.70819 A17 2.02215 -0.00002 0.00000 -0.00261 -0.00255 2.01960 A18 1.74368 0.00013 0.00000 -0.00672 -0.00698 1.73670 A19 1.55841 -0.00001 0.00000 0.00659 0.00710 1.56551 A20 1.88032 0.00010 0.00000 -0.00599 -0.00713 1.87319 A21 1.75363 -0.00014 0.00000 -0.02545 -0.02493 1.72870 A22 2.19698 0.00004 0.00000 0.00066 0.00065 2.19763 A23 2.09817 0.00003 0.00000 0.00718 0.00703 2.10521 A24 1.86562 -0.00004 0.00000 0.00399 0.00392 1.86953 A25 1.86845 0.00001 0.00000 0.00956 0.00846 1.87691 A26 1.56687 -0.00003 0.00000 0.00023 0.00071 1.56757 A27 1.72188 0.00008 0.00000 0.01482 0.01532 1.73720 A28 2.20156 -0.00002 0.00000 -0.00565 -0.00565 2.19591 A29 1.86862 0.00006 0.00000 -0.00238 -0.00243 1.86619 A30 2.10692 -0.00007 0.00000 -0.00339 -0.00358 2.10334 A31 1.87525 0.00014 0.00000 -0.00658 -0.00632 1.86893 A32 1.92175 0.00017 0.00000 0.00295 0.00327 1.92501 A33 1.98278 -0.00024 0.00000 -0.00056 -0.00150 1.98127 A34 1.85476 -0.00011 0.00000 0.00314 0.00300 1.85776 A35 1.90589 0.00002 0.00000 -0.00017 0.00022 1.90610 A36 1.91849 0.00002 0.00000 0.00128 0.00143 1.91992 A37 1.97904 0.00008 0.00000 0.00174 0.00082 1.97985 A38 1.87003 0.00004 0.00000 0.00453 0.00480 1.87483 A39 1.92689 -0.00007 0.00000 -0.00474 -0.00445 1.92244 A40 1.90556 -0.00008 0.00000 0.00037 0.00076 1.90632 A41 1.92065 0.00000 0.00000 -0.00024 -0.00010 1.92055 A42 1.85687 0.00002 0.00000 -0.00169 -0.00182 1.85505 A43 2.35275 0.00022 0.00000 -0.00149 -0.00142 2.35134 A44 1.90255 0.00012 0.00000 -0.00083 -0.00100 1.90156 A45 2.02780 -0.00034 0.00000 0.00238 0.00246 2.03026 A46 2.35354 -0.00008 0.00000 0.00225 0.00228 2.35581 A47 1.90413 -0.00013 0.00000 -0.00171 -0.00179 1.90234 A48 2.02550 0.00020 0.00000 -0.00049 -0.00047 2.02503 A49 1.88298 -0.00001 0.00000 0.00187 0.00180 1.88478 D1 -0.00490 -0.00003 0.00000 0.00991 0.00992 0.00502 D2 -2.97980 -0.00001 0.00000 0.01325 0.01338 -2.96641 D3 2.96643 -0.00001 0.00000 0.01136 0.01125 2.97767 D4 -0.00847 0.00000 0.00000 0.01470 0.01471 0.00625 D5 0.02627 0.00001 0.00000 -0.00354 -0.00351 0.02276 D6 1.77581 0.00000 0.00000 -0.00215 -0.00183 1.77397 D7 -2.71785 -0.00004 0.00000 0.01243 0.01220 -2.70565 D8 -2.94445 -0.00001 0.00000 -0.00494 -0.00478 -2.94923 D9 -1.19491 -0.00002 0.00000 -0.00355 -0.00311 -1.19802 D10 0.59461 -0.00005 0.00000 0.01103 0.01092 0.60554 D11 2.95823 -0.00015 0.00000 -0.00897 -0.00907 2.94916 D12 1.19588 0.00005 0.00000 -0.00538 -0.00585 1.19003 D13 -0.60867 0.00004 0.00000 0.00801 0.00811 -0.60056 D14 -0.01595 -0.00013 0.00000 -0.00548 -0.00545 -0.02140 D15 -1.77830 0.00007 0.00000 -0.00189 -0.00223 -1.78053 D16 2.70033 0.00006 0.00000 0.01151 0.01173 2.71207 D17 1.08243 -0.00001 0.00000 -0.06440 -0.06456 1.01786 D18 -1.15163 0.00002 0.00000 -0.06068 -0.06079 -1.21241 D19 3.01847 0.00009 0.00000 -0.05857 -0.05868 2.95978 D20 -3.08561 -0.00015 0.00000 -0.06848 -0.06854 3.12903 D21 0.96352 -0.00011 0.00000 -0.06476 -0.06477 0.89875 D22 -1.14957 -0.00005 0.00000 -0.06265 -0.06266 -1.21223 D23 -1.02726 -0.00016 0.00000 -0.06124 -0.06121 -1.08847 D24 3.02187 -0.00013 0.00000 -0.05751 -0.05743 2.96444 D25 0.90878 -0.00007 0.00000 -0.05541 -0.05533 0.85345 D26 1.57361 -0.00008 0.00000 -0.06643 -0.06634 1.50727 D27 -2.69676 -0.00005 0.00000 -0.06482 -0.06460 -2.76136 D28 -0.53644 -0.00006 0.00000 -0.06127 -0.06131 -0.59774 D29 -1.18859 -0.00009 0.00000 -0.04825 -0.04829 -1.23688 D30 0.82423 -0.00006 0.00000 -0.04664 -0.04655 0.77768 D31 2.98455 -0.00007 0.00000 -0.04309 -0.04325 2.94129 D32 -2.99499 -0.00009 0.00000 -0.04418 -0.04458 -3.03957 D33 -0.98217 -0.00006 0.00000 -0.04256 -0.04283 -1.02500 D34 1.17815 -0.00007 0.00000 -0.03902 -0.03954 1.13861 D35 1.24011 -0.00008 0.00000 -0.06220 -0.06209 1.17802 D36 -0.98849 -0.00014 0.00000 -0.06412 -0.06391 -1.05240 D37 -2.93762 -0.00007 0.00000 -0.05592 -0.05584 -2.99346 D38 -0.87857 0.00000 0.00000 -0.06004 -0.06004 -0.93860 D39 -3.10717 -0.00005 0.00000 -0.06196 -0.06186 3.11416 D40 1.22689 0.00002 0.00000 -0.05376 -0.05379 1.17310 D41 -2.93890 0.00000 0.00000 -0.05661 -0.05669 -2.99559 D42 1.11569 -0.00006 0.00000 -0.05853 -0.05851 1.05717 D43 -0.83344 0.00001 0.00000 -0.05033 -0.05044 -0.88388 D44 0.61507 -0.00017 0.00000 -0.05860 -0.05858 0.55650 D45 -1.48864 -0.00015 0.00000 -0.06322 -0.06333 -1.55197 D46 2.77945 -0.00016 0.00000 -0.06129 -0.06153 2.71792 D47 -2.93275 0.00000 0.00000 -0.04199 -0.04178 -2.97454 D48 1.24672 0.00003 0.00000 -0.04661 -0.04654 1.20018 D49 -0.76838 0.00001 0.00000 -0.04468 -0.04474 -0.81311 D50 -1.12493 0.00004 0.00000 -0.04235 -0.04183 -1.16676 D51 3.05454 0.00006 0.00000 -0.04697 -0.04659 3.00795 D52 1.03945 0.00005 0.00000 -0.04504 -0.04479 0.99466 D53 -0.05447 0.00026 0.00000 0.07430 0.07431 0.01983 D54 1.73705 0.00022 0.00000 0.07971 0.07941 1.81646 D55 -1.88710 0.00014 0.00000 0.05483 0.05469 -1.83241 D56 -1.84223 0.00018 0.00000 0.07009 0.07037 -1.77186 D57 -0.05071 0.00015 0.00000 0.07550 0.07547 0.02476 D58 2.60833 0.00006 0.00000 0.05062 0.05075 2.65908 D59 1.81747 0.00012 0.00000 0.04475 0.04492 1.86238 D60 -2.67420 0.00009 0.00000 0.05016 0.05002 -2.62418 D61 -0.01516 0.00001 0.00000 0.02529 0.02530 0.01014 D62 -1.19700 0.00010 0.00000 -0.02078 -0.02144 -1.21844 D63 1.95129 0.00014 0.00000 -0.02953 -0.03035 1.92094 D64 0.46704 0.00001 0.00000 -0.02659 -0.02655 0.44049 D65 -2.66785 0.00005 0.00000 -0.03534 -0.03546 -2.70331 D66 3.12571 0.00006 0.00000 -0.00523 -0.00493 3.12079 D67 -0.00918 0.00011 0.00000 -0.01398 -0.01384 -0.02302 D68 1.25484 -0.00029 0.00000 -0.04979 -0.04909 1.20575 D69 -1.90113 -0.00017 0.00000 -0.04421 -0.04336 -1.94449 D70 -3.09244 -0.00023 0.00000 -0.03437 -0.03464 -3.12708 D71 0.03478 -0.00011 0.00000 -0.02879 -0.02891 0.00587 D72 -0.40190 -0.00030 0.00000 -0.05840 -0.05849 -0.46039 D73 2.72532 -0.00017 0.00000 -0.05282 -0.05276 2.67256 D74 -0.05190 0.00007 0.00000 0.08009 0.08007 0.02817 D75 2.03159 0.00012 0.00000 0.08720 0.08721 2.11880 D76 -2.21967 0.00010 0.00000 0.08523 0.08539 -2.13428 D77 -2.14466 0.00003 0.00000 0.08895 0.08893 -2.05573 D78 -0.06118 0.00008 0.00000 0.09606 0.09606 0.03489 D79 1.97076 0.00006 0.00000 0.09409 0.09424 2.06500 D80 2.11019 0.00014 0.00000 0.08455 0.08437 2.19455 D81 -2.08951 0.00019 0.00000 0.09165 0.09150 -1.99801 D82 -0.05758 0.00016 0.00000 0.08969 0.08968 0.03210 D83 -0.04044 0.00018 0.00000 0.01985 0.02013 -0.02031 D84 3.08979 0.00028 0.00000 0.02423 0.02464 3.11443 D85 0.03098 -0.00017 0.00000 -0.00403 -0.00432 0.02666 D86 -3.10533 -0.00014 0.00000 -0.01095 -0.01135 -3.11668 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.235099 0.001800 NO RMS Displacement 0.052867 0.001200 NO Predicted change in Energy=-2.144614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162715 0.606396 -0.580720 2 1 0 1.564286 1.105433 -1.474339 3 6 0 1.049641 -0.784613 -0.538816 4 1 0 1.365783 -1.393875 -1.397852 5 6 0 0.568481 1.344980 0.443537 6 1 0 0.476818 2.439837 0.355355 7 6 0 0.343025 -1.354011 0.520015 8 1 0 0.072953 -2.422613 0.501360 9 6 0 -1.554877 -0.554831 -0.179982 10 1 0 -1.504275 -1.212952 -1.050600 11 6 0 -1.438092 0.849499 -0.197374 12 1 0 -1.302994 1.468931 -1.087333 13 6 0 0.541304 0.791780 1.824098 14 1 0 1.511058 1.084003 2.316748 15 1 0 -0.277992 1.276150 2.422159 16 6 0 0.393052 -0.723343 1.868901 17 1 0 1.272447 -1.165940 2.415577 18 1 0 -0.520143 -1.003684 2.461522 19 6 0 -2.203966 1.362523 0.971369 20 6 0 -2.402639 -0.908817 0.988265 21 8 0 -2.445426 2.471987 1.420393 22 8 0 -2.832615 -1.949867 1.458277 23 8 0 -2.757514 0.270533 1.671260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099479 0.000000 3 C 1.396226 2.170792 0.000000 4 H 2.170260 2.508345 1.099587 0.000000 5 C 1.395608 2.174226 2.394096 3.395252 0.000000 6 H 2.169839 2.512171 3.394812 4.308289 1.102221 7 C 2.393053 3.393787 1.394504 2.173899 2.709470 8 H 3.396081 4.309822 2.172309 2.517284 3.800480 9 C 2.982339 3.763113 2.639143 3.273754 2.916626 10 H 3.262461 3.869177 2.639675 2.896645 3.615492 11 C 2.640123 3.272677 2.995950 3.786238 2.163932 12 H 2.660891 2.916025 3.303668 3.926125 2.421021 13 C 2.490716 3.467644 2.885617 3.979676 1.487521 14 H 2.957156 3.791521 3.443672 4.467577 2.113168 15 H 3.397276 4.313447 3.844050 4.942016 2.153183 16 C 2.891578 3.986661 2.496390 3.473830 2.518014 17 H 3.482959 4.513951 2.987221 3.821375 3.269439 18 H 3.831396 4.927902 3.393263 4.313205 3.282314 19 C 3.783550 4.499701 4.180527 5.094512 2.822300 20 C 4.179632 5.085088 3.776988 4.486629 3.768804 21 O 4.528086 5.130764 5.163277 6.116593 3.362741 22 O 5.162814 6.104739 4.518640 5.108146 4.842847 23 O 4.533476 5.410157 4.526830 5.402896 3.704589 6 7 8 9 10 6 H 0.000000 7 C 3.799776 0.000000 8 H 4.881377 1.102360 0.000000 9 C 3.658197 2.175021 2.569566 0.000000 10 H 4.386834 2.428837 2.521807 1.092548 0.000000 11 C 2.549817 2.922753 3.671268 1.409285 2.232954 12 H 2.488320 3.641696 4.422815 2.232117 2.689677 13 C 2.208496 2.518803 3.507322 3.197448 4.057984 14 H 2.599038 3.245992 4.202396 4.280116 5.070234 15 H 2.489092 3.304778 4.182521 3.428420 4.445161 16 C 3.507641 1.489879 2.204575 2.832091 3.516113 17 H 4.228377 2.119516 2.585002 3.886404 4.441484 18 H 4.157849 2.153424 2.491457 2.872226 3.653397 19 C 2.954096 3.751058 4.442130 2.328770 3.348283 20 C 4.461539 2.820661 2.942314 1.486205 2.248673 21 O 3.110442 4.819170 5.580677 3.537782 4.535455 22 O 5.606986 3.364532 3.095401 2.502525 2.932916 23 O 4.110764 3.684813 4.078387 2.356832 3.343630 11 12 13 14 15 11 C 0.000000 12 H 1.092691 0.000000 13 C 2.829786 3.512321 0.000000 14 H 3.882433 4.433376 1.126286 0.000000 15 H 2.896518 3.661191 1.124072 1.802424 0.000000 16 C 3.177485 4.052401 1.523018 2.171867 2.180451 17 H 4.270425 5.083878 2.171885 2.264718 2.892699 18 H 3.368479 4.395572 2.180979 2.916363 2.292996 19 C 1.488529 2.249739 2.930768 3.960937 2.412805 20 C 2.329757 3.342307 3.501064 4.588379 3.368124 21 O 2.502870 2.932569 3.450598 4.287624 2.670455 22 O 3.538690 4.528582 4.362773 5.367387 4.226389 23 O 2.359633 3.340901 3.343240 4.393073 2.779054 16 17 18 19 20 16 C 0.000000 17 H 1.126092 0.000000 18 H 1.124151 1.800504 0.000000 19 C 3.449768 4.534789 3.264161 0.000000 20 C 2.936972 3.950897 2.392337 2.280074 0.000000 21 O 4.297470 5.295988 4.107426 1.220998 3.408577 22 O 3.475328 4.287482 2.692451 3.406495 1.220482 23 O 3.309519 4.342585 2.693320 1.410214 1.408291 21 22 23 21 O 0.000000 22 O 4.438935 0.000000 23 O 2.237572 2.231856 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.317768 -0.657711 -0.672164 2 1 0 -2.935682 -1.189578 -1.409831 3 6 0 -2.300990 0.738025 -0.639215 4 1 0 -2.909597 1.317871 -1.348064 5 6 0 -1.385009 -1.344492 0.106306 6 1 0 -1.243694 -2.429403 -0.027437 7 6 0 -1.348188 1.364119 0.163790 8 1 0 -1.177031 2.450232 0.084659 9 6 0 0.297648 0.710413 -1.098988 10 1 0 -0.066154 1.359330 -1.899124 11 6 0 0.285853 -0.698795 -1.107737 12 1 0 -0.069123 -1.330213 -1.925830 13 6 0 -0.977137 -0.785504 1.423079 14 1 0 -1.724658 -1.149461 2.182862 15 1 0 0.019659 -1.203181 1.732079 16 6 0 -0.935312 0.736693 1.450494 17 1 0 -1.635132 1.112530 2.248668 18 1 0 0.092095 1.088654 1.740794 19 6 0 1.409018 -1.146937 -0.239759 20 6 0 1.433939 1.133001 -0.239297 21 8 0 1.858242 -2.232826 0.091721 22 8 0 1.908680 2.205819 0.097244 23 8 0 2.067702 -0.012949 0.278804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206342 0.8835508 0.6767729 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8029368551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 -0.021018 -0.001288 0.018625 Ang= -3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503523701133E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 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 -0.000361428 0.000366134 0.000067746 2 1 0.000059978 0.000027901 0.000083586 3 6 -0.000385292 -0.000011659 -0.000019079 4 1 -0.000070562 -0.000104986 0.000128160 5 6 0.000274905 0.000286211 -0.002655809 6 1 0.000014276 0.000146533 0.000590278 7 6 0.000147539 -0.000292929 0.000118265 8 1 -0.000240017 0.000104444 -0.000227589 9 6 0.000999201 -0.001608588 -0.001255907 10 1 -0.000244606 -0.000052306 0.000034079 11 6 0.000777143 0.000795823 -0.000001451 12 1 0.000101828 0.000198285 0.000117182 13 6 -0.000017525 -0.000715148 0.001538695 14 1 -0.000131117 -0.000155324 0.000428868 15 1 0.000204533 -0.000082252 0.000163226 16 6 0.000187948 0.000564178 -0.000268894 17 1 -0.000008572 0.000160351 -0.000085840 18 1 0.000298413 0.000050955 0.000310759 19 6 -0.000908025 0.000746350 -0.000330534 20 6 0.000232438 -0.000689370 0.000333210 21 8 0.000119009 -0.001537140 0.000064901 22 8 -0.000201608 -0.000590912 -0.000036517 23 8 -0.000848459 0.002393451 0.000902665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655809 RMS 0.000668183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001861695 RMS 0.000354318 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 13 16 21 22 23 25 26 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 --- -0.09604 0.00190 0.00296 0.00641 0.00893 Eigenvalues --- 0.01095 0.01230 0.01469 0.01801 0.02078 Eigenvalues --- 0.02201 0.02722 0.02944 0.03085 0.03258 Eigenvalues --- 0.03449 0.03581 0.03593 0.03747 0.03896 Eigenvalues --- 0.04014 0.04132 0.04264 0.04648 0.05616 Eigenvalues --- 0.06382 0.06428 0.06657 0.07346 0.08227 Eigenvalues --- 0.08786 0.09527 0.09932 0.10159 0.10985 Eigenvalues --- 0.11541 0.13414 0.14622 0.16307 0.20813 Eigenvalues --- 0.25753 0.29567 0.30355 0.31243 0.33854 Eigenvalues --- 0.35526 0.37225 0.38945 0.39128 0.39899 Eigenvalues --- 0.40102 0.40217 0.40495 0.40664 0.40796 Eigenvalues --- 0.42586 0.44735 0.44884 0.48041 0.51786 Eigenvalues --- 0.65831 0.95096 0.96086 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.60565 -0.59951 0.13637 -0.13411 0.11962 D7 D16 D65 D13 D28 1 0.11834 -0.11809 0.11023 -0.10637 -0.10409 RFO step: Lambda0=5.851943565D-07 Lambda=-1.78937872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01561184 RMS(Int)= 0.00015281 Iteration 2 RMS(Cart)= 0.00018193 RMS(Int)= 0.00003333 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 -0.00003 0.00000 0.00004 0.00004 2.07775 R2 2.63848 0.00029 0.00000 0.00155 0.00156 2.64005 R3 2.63732 -0.00037 0.00000 -0.00203 -0.00203 2.63528 R4 2.07792 -0.00006 0.00000 -0.00016 -0.00016 2.07776 R5 2.63523 -0.00017 0.00000 0.00001 0.00002 2.63525 R6 2.08290 0.00010 0.00000 0.00011 0.00011 2.08300 R7 4.08924 0.00013 0.00000 0.00909 0.00911 4.09835 R8 2.81101 0.00186 0.00000 0.00709 0.00708 2.81809 R9 2.08316 -0.00004 0.00000 -0.00048 -0.00048 2.08268 R10 4.11019 -0.00017 0.00000 -0.00760 -0.00761 4.10258 R11 2.81546 0.00036 0.00000 -0.00079 -0.00080 2.81466 R12 2.06462 -0.00001 0.00000 -0.00034 -0.00034 2.06428 R13 2.66316 0.00128 0.00000 0.00220 0.00221 2.66537 R14 2.80852 0.00110 0.00000 0.00531 0.00529 2.81381 R15 2.06489 0.00003 0.00000 -0.00005 -0.00005 2.06484 R16 2.81291 0.00053 0.00000 0.00040 0.00042 2.81333 R17 2.12837 0.00003 0.00000 -0.00014 -0.00014 2.12824 R18 2.12419 -0.00010 0.00000 -0.00017 -0.00017 2.12401 R19 2.87809 -0.00052 0.00000 -0.00315 -0.00317 2.87492 R20 2.12801 -0.00011 0.00000 0.00023 0.00023 2.12824 R21 2.12434 -0.00009 0.00000 -0.00023 -0.00023 2.12411 R22 2.30735 -0.00140 0.00000 -0.00137 -0.00137 2.30598 R23 2.66492 -0.00058 0.00000 -0.00299 -0.00297 2.66194 R24 2.30638 0.00056 0.00000 0.00025 0.00025 2.30663 R25 2.66129 0.00168 0.00000 0.00288 0.00288 2.66416 A1 2.10152 0.00009 0.00000 -0.00072 -0.00070 2.10083 A2 2.10809 -0.00004 0.00000 -0.00072 -0.00069 2.10739 A3 2.06092 -0.00003 0.00000 0.00131 0.00126 2.06218 A4 2.10050 0.00010 0.00000 0.00135 0.00137 2.10187 A5 2.06078 0.00017 0.00000 0.00019 0.00015 2.06094 A6 2.10904 -0.00025 0.00000 -0.00170 -0.00169 2.10735 A7 2.09714 0.00026 0.00000 0.00775 0.00778 2.10492 A8 1.62710 -0.00040 0.00000 -0.00631 -0.00628 1.62082 A9 2.08531 -0.00006 0.00000 0.00390 0.00382 2.08913 A10 1.69777 0.00006 0.00000 0.00678 0.00678 1.70455 A11 2.02878 -0.00023 0.00000 -0.00954 -0.00951 2.01927 A12 1.74446 0.00046 0.00000 -0.00509 -0.00511 1.73934 A13 2.10262 0.00003 0.00000 0.00192 0.00188 2.10450 A14 1.61857 -0.00048 0.00000 -0.00340 -0.00337 1.61520 A15 2.09160 -0.00008 0.00000 -0.00384 -0.00386 2.08774 A16 1.70819 -0.00022 0.00000 -0.01022 -0.01020 1.69799 A17 2.01960 0.00006 0.00000 0.00360 0.00365 2.02325 A18 1.73670 0.00067 0.00000 0.00936 0.00931 1.74601 A19 1.56551 -0.00008 0.00000 -0.00004 -0.00003 1.56548 A20 1.87319 -0.00013 0.00000 0.00177 0.00173 1.87492 A21 1.72870 0.00040 0.00000 0.00484 0.00488 1.73358 A22 2.19763 0.00025 0.00000 0.00187 0.00189 2.19952 A23 2.10521 0.00002 0.00000 -0.00221 -0.00220 2.10301 A24 1.86953 -0.00034 0.00000 -0.00279 -0.00284 1.86669 A25 1.87691 -0.00011 0.00000 -0.00127 -0.00131 1.87560 A26 1.56757 -0.00025 0.00000 -0.00504 -0.00502 1.56256 A27 1.73720 0.00059 0.00000 0.00765 0.00768 1.74488 A28 2.19591 0.00028 0.00000 0.00428 0.00430 2.20021 A29 1.86619 -0.00017 0.00000 0.00035 0.00032 1.86650 A30 2.10334 -0.00020 0.00000 -0.00506 -0.00504 2.09830 A31 1.86893 0.00030 0.00000 0.00589 0.00594 1.87487 A32 1.92501 0.00030 0.00000 -0.00041 -0.00036 1.92466 A33 1.98127 -0.00035 0.00000 -0.00131 -0.00147 1.97980 A34 1.85776 -0.00018 0.00000 -0.00435 -0.00438 1.85338 A35 1.90610 -0.00006 0.00000 -0.00130 -0.00125 1.90486 A36 1.91992 0.00000 0.00000 0.00134 0.00138 1.92130 A37 1.97985 0.00034 0.00000 0.00360 0.00343 1.98328 A38 1.87483 -0.00005 0.00000 -0.00293 -0.00288 1.87195 A39 1.92244 0.00007 0.00000 0.00118 0.00123 1.92367 A40 1.90632 -0.00015 0.00000 -0.00249 -0.00242 1.90390 A41 1.92055 -0.00022 0.00000 -0.00041 -0.00039 1.92017 A42 1.85505 -0.00001 0.00000 0.00078 0.00076 1.85581 A43 2.35134 0.00032 0.00000 0.00308 0.00308 2.35442 A44 1.90156 0.00080 0.00000 0.00329 0.00324 1.90480 A45 2.03026 -0.00112 0.00000 -0.00630 -0.00629 2.02397 A46 2.35581 -0.00029 0.00000 -0.00282 -0.00277 2.35304 A47 1.90234 0.00003 0.00000 0.00162 0.00152 1.90386 A48 2.02503 0.00026 0.00000 0.00121 0.00125 2.02628 A49 1.88478 -0.00032 0.00000 -0.00177 -0.00186 1.88292 D1 0.00502 -0.00006 0.00000 -0.00782 -0.00782 -0.00280 D2 -2.96641 -0.00016 0.00000 -0.00655 -0.00656 -2.97297 D3 2.97767 0.00006 0.00000 -0.00873 -0.00872 2.96896 D4 0.00625 -0.00004 0.00000 -0.00746 -0.00745 -0.00121 D5 0.02276 -0.00003 0.00000 -0.00318 -0.00316 0.01960 D6 1.77397 -0.00016 0.00000 0.00222 0.00223 1.77620 D7 -2.70565 0.00013 0.00000 -0.00672 -0.00675 -2.71241 D8 -2.94923 -0.00015 0.00000 -0.00226 -0.00226 -2.95150 D9 -1.19802 -0.00029 0.00000 0.00314 0.00313 -1.19489 D10 0.60554 0.00000 0.00000 -0.00580 -0.00585 0.59968 D11 2.94916 -0.00007 0.00000 -0.00554 -0.00552 2.94363 D12 1.19003 0.00047 0.00000 0.00818 0.00818 1.19821 D13 -0.60056 -0.00001 0.00000 -0.00003 0.00002 -0.60053 D14 -0.02140 -0.00020 0.00000 -0.00457 -0.00457 -0.02597 D15 -1.78053 0.00033 0.00000 0.00915 0.00913 -1.77139 D16 2.71207 -0.00015 0.00000 0.00094 0.00098 2.71304 D17 1.01786 0.00009 0.00000 0.00823 0.00825 1.02611 D18 -1.21241 -0.00009 0.00000 0.00594 0.00592 -1.20649 D19 2.95978 0.00011 0.00000 0.01133 0.01131 2.97109 D20 3.12903 0.00029 0.00000 0.01594 0.01596 -3.13819 D21 0.89875 0.00011 0.00000 0.01364 0.01364 0.91239 D22 -1.21223 0.00031 0.00000 0.01903 0.01903 -1.19321 D23 -1.08847 0.00017 0.00000 0.00659 0.00662 -1.08185 D24 2.96444 -0.00001 0.00000 0.00429 0.00429 2.96873 D25 0.85345 0.00019 0.00000 0.00968 0.00968 0.86313 D26 1.50727 -0.00005 0.00000 0.02945 0.02944 1.53670 D27 -2.76136 0.00005 0.00000 0.02735 0.02736 -2.73399 D28 -0.59774 0.00003 0.00000 0.02784 0.02782 -0.56992 D29 -1.23688 -0.00001 0.00000 0.02220 0.02220 -1.21468 D30 0.77768 0.00009 0.00000 0.02010 0.02013 0.79781 D31 2.94129 0.00006 0.00000 0.02059 0.02058 2.96188 D32 -3.03957 -0.00027 0.00000 0.01999 0.01996 -3.01961 D33 -1.02500 -0.00016 0.00000 0.01790 0.01789 -1.00712 D34 1.13861 -0.00019 0.00000 0.01839 0.01834 1.15695 D35 1.17802 0.00004 0.00000 0.00838 0.00840 1.18642 D36 -1.05240 -0.00016 0.00000 0.00597 0.00597 -1.04643 D37 -2.99346 0.00009 0.00000 0.00656 0.00661 -2.98685 D38 -0.93860 0.00013 0.00000 0.00850 0.00848 -0.93012 D39 3.11416 -0.00008 0.00000 0.00609 0.00604 3.12021 D40 1.17310 0.00017 0.00000 0.00668 0.00668 1.17979 D41 -2.99559 -0.00004 0.00000 0.00514 0.00513 -2.99046 D42 1.05717 -0.00025 0.00000 0.00273 0.00269 1.05986 D43 -0.88388 0.00000 0.00000 0.00332 0.00333 -0.88055 D44 0.55650 -0.00002 0.00000 0.02222 0.02224 0.57873 D45 -1.55197 -0.00001 0.00000 0.02513 0.02514 -1.52684 D46 2.71792 -0.00001 0.00000 0.02522 0.02520 2.74312 D47 -2.97454 0.00003 0.00000 0.02721 0.02724 -2.94730 D48 1.20018 0.00004 0.00000 0.03012 0.03014 1.23032 D49 -0.81311 0.00004 0.00000 0.03021 0.03020 -0.78291 D50 -1.16676 0.00016 0.00000 0.02154 0.02160 -1.14516 D51 3.00795 0.00016 0.00000 0.02446 0.02450 3.03245 D52 0.99466 0.00017 0.00000 0.02454 0.02457 1.01922 D53 0.01983 0.00012 0.00000 -0.00877 -0.00877 0.01106 D54 1.81646 -0.00016 0.00000 -0.01440 -0.01440 1.80205 D55 -1.83241 -0.00042 0.00000 -0.01701 -0.01701 -1.84942 D56 -1.77186 0.00021 0.00000 -0.01106 -0.01106 -1.78292 D57 0.02476 -0.00007 0.00000 -0.01669 -0.01670 0.00806 D58 2.65908 -0.00033 0.00000 -0.01930 -0.01931 2.63977 D59 1.86238 0.00038 0.00000 -0.00376 -0.00375 1.85863 D60 -2.62418 0.00010 0.00000 -0.00938 -0.00938 -2.63356 D61 0.01014 -0.00017 0.00000 -0.01199 -0.01199 -0.00185 D62 -1.21844 -0.00014 0.00000 0.02470 0.02467 -1.19376 D63 1.92094 0.00013 0.00000 0.02585 0.02581 1.94676 D64 0.44049 0.00001 0.00000 0.02714 0.02713 0.46763 D65 -2.70331 0.00028 0.00000 0.02828 0.02827 -2.67504 D66 3.12079 -0.00006 0.00000 0.02169 0.02171 -3.14069 D67 -0.02302 0.00021 0.00000 0.02284 0.02285 -0.00017 D68 1.20575 -0.00009 0.00000 -0.01508 -0.01508 1.19067 D69 -1.94449 0.00002 0.00000 -0.00430 -0.00428 -1.94877 D70 -3.12708 -0.00003 0.00000 -0.01334 -0.01336 -3.14044 D71 0.00587 0.00008 0.00000 -0.00256 -0.00257 0.00331 D72 -0.46039 -0.00011 0.00000 -0.01264 -0.01265 -0.47303 D73 2.67256 0.00001 0.00000 -0.00186 -0.00185 2.67071 D74 0.02817 -0.00006 0.00000 -0.03400 -0.03399 -0.00582 D75 2.11880 0.00000 0.00000 -0.03712 -0.03712 2.08167 D76 -2.13428 -0.00023 0.00000 -0.03786 -0.03783 -2.17211 D77 -2.05573 -0.00018 0.00000 -0.03971 -0.03970 -2.09543 D78 0.03489 -0.00012 0.00000 -0.04283 -0.04283 -0.00794 D79 2.06500 -0.00035 0.00000 -0.04356 -0.04353 2.02147 D80 2.19455 0.00008 0.00000 -0.03446 -0.03448 2.16007 D81 -1.99801 0.00013 0.00000 -0.03758 -0.03761 -2.03562 D82 0.03210 -0.00009 0.00000 -0.03832 -0.03832 -0.00621 D83 -0.02031 0.00005 0.00000 0.01690 0.01691 -0.00340 D84 3.11443 0.00014 0.00000 0.02548 0.02545 3.13988 D85 0.02666 -0.00015 0.00000 -0.02439 -0.02441 0.00224 D86 -3.11668 0.00005 0.00000 -0.02350 -0.02352 -3.14020 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.066800 0.001800 NO RMS Displacement 0.015615 0.001200 NO Predicted change in Energy=-9.231417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163525 0.606688 -0.578716 2 1 0 1.566589 1.107327 -1.470793 3 6 0 1.043386 -0.784741 -0.543358 4 1 0 1.348089 -1.392123 -1.407734 5 6 0 0.574422 1.344303 0.447734 6 1 0 0.487084 2.440518 0.372245 7 6 0 0.342083 -1.356342 0.517828 8 1 0 0.060967 -2.421745 0.494957 9 6 0 -1.552844 -0.556562 -0.177019 10 1 0 -1.508651 -1.220360 -1.043443 11 6 0 -1.434557 0.848703 -0.201781 12 1 0 -1.289622 1.466421 -1.091350 13 6 0 0.535239 0.786194 1.830072 14 1 0 1.490377 1.090084 2.343609 15 1 0 -0.299674 1.257353 2.416807 16 6 0 0.409307 -0.729469 1.867270 17 1 0 1.307796 -1.160880 2.391638 18 1 0 -0.486082 -1.026277 2.478524 19 6 0 -2.215143 1.370216 0.953677 20 6 0 -2.404170 -0.900035 0.995331 21 8 0 -2.453721 2.480044 1.401361 22 8 0 -2.820450 -1.939494 1.481269 23 8 0 -2.782921 0.287685 1.653693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099500 0.000000 3 C 1.397053 2.171128 0.000000 4 H 2.171769 2.509775 1.099502 0.000000 5 C 1.394532 2.172854 2.394790 3.395490 0.000000 6 H 2.173668 2.517839 3.398543 4.312632 1.102277 7 C 2.393881 3.394657 1.394514 2.172814 2.711527 8 H 3.397031 4.311081 2.173253 2.517348 3.801183 9 C 2.982142 3.764736 2.631858 3.260097 2.920422 10 H 3.270260 3.880445 2.636805 2.884991 3.624955 11 C 2.636415 3.268662 2.987476 3.770776 2.168752 12 H 2.649503 2.903595 3.288001 3.902422 2.420404 13 C 2.495842 3.473113 2.891231 3.986123 1.491268 14 H 2.980015 3.815202 3.471217 4.500464 2.120835 15 H 3.396686 4.314959 3.838819 4.935784 2.156120 16 C 2.887388 3.981932 2.493238 3.470745 2.518507 17 H 3.459497 4.486659 2.970790 3.806616 3.254619 18 H 3.838554 4.935871 3.395494 4.312891 3.296730 19 C 3.787691 4.499851 4.183654 5.089539 2.835194 20 C 4.180465 5.087062 3.777101 4.482892 3.769473 21 O 4.529310 5.128013 5.164350 6.110521 3.371790 22 O 5.157387 6.102778 4.512404 5.101242 4.834943 23 O 4.545311 5.417791 4.540677 5.409190 3.720555 6 7 8 9 10 6 H 0.000000 7 C 3.802416 0.000000 8 H 4.882442 1.102104 0.000000 9 C 3.666809 2.170993 2.556334 0.000000 10 H 4.403312 2.425134 2.504735 1.092370 0.000000 11 C 2.560485 2.921731 3.663041 1.410452 2.234930 12 H 2.499532 3.635920 4.411156 2.235564 2.696120 13 C 2.205531 2.519872 3.506899 3.192413 4.057196 14 H 2.591630 3.261450 4.218255 4.280911 5.079807 15 H 2.489799 3.293839 4.166454 3.404211 4.424254 16 C 3.505705 1.489456 2.206441 2.838846 3.520196 17 H 4.209701 2.117066 2.596491 3.891845 4.442488 18 H 4.171586 2.153863 2.486188 2.900090 3.672542 19 C 2.964059 3.763441 4.446355 2.330147 3.346447 20 C 4.461713 2.824559 2.939877 1.489004 2.249703 21 O 3.115923 4.828562 5.583258 3.538904 4.534669 22 O 5.599484 3.357067 3.083494 2.503846 2.934646 23 O 4.119434 3.709267 4.095287 2.361641 3.342530 11 12 13 14 15 11 C 0.000000 12 H 1.092664 0.000000 13 C 2.830624 3.511059 0.000000 14 H 3.884908 4.434971 1.126214 0.000000 15 H 2.883046 3.651147 1.123979 1.799339 0.000000 16 C 3.189268 4.057305 1.521341 2.169421 2.179933 17 H 4.276067 5.077450 2.168709 2.258868 2.903867 18 H 3.405758 4.427553 2.179137 2.898892 2.292057 19 C 1.488749 2.246771 2.945124 3.967526 2.412988 20 C 2.330518 3.346128 3.490027 4.576672 3.332240 21 O 2.504003 2.931923 3.462197 4.286692 2.676943 22 O 3.539407 4.534541 4.337244 5.339026 4.177245 23 O 2.361273 3.339854 3.360031 4.402375 2.772925 16 17 18 19 20 16 C 0.000000 17 H 1.126215 0.000000 18 H 1.124031 1.801018 0.000000 19 C 3.482968 4.570042 3.325356 0.000000 20 C 2.950427 3.974470 2.427934 2.278488 0.000000 21 O 4.326081 5.327851 4.162472 1.220270 3.404740 22 O 3.470516 4.298537 2.697731 3.405720 1.220615 23 O 3.357162 4.401917 2.771698 1.408640 1.409813 21 22 23 21 O 0.000000 22 O 4.435448 0.000000 23 O 2.231252 2.234159 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.309085 -0.689502 -0.668443 2 1 0 -2.919168 -1.238134 -1.400359 3 6 0 -2.303804 0.707510 -0.659012 4 1 0 -2.907266 1.271564 -1.384671 5 6 0 -1.375386 -1.356408 0.124122 6 1 0 -1.221280 -2.442495 0.016047 7 6 0 -1.365490 1.355028 0.144080 8 1 0 -1.197107 2.439793 0.046285 9 6 0 0.290780 0.705956 -1.100382 10 1 0 -0.070915 1.348181 -1.906605 11 6 0 0.291659 -0.704496 -1.100401 12 1 0 -0.062641 -1.347924 -1.909344 13 6 0 -0.966885 -0.772560 1.434133 14 1 0 -1.691503 -1.146882 2.210773 15 1 0 0.043864 -1.161041 1.735461 16 6 0 -0.966214 0.748744 1.444649 17 1 0 -1.696914 1.111957 2.220867 18 1 0 0.043431 1.130907 1.757721 19 6 0 1.427653 -1.137646 -0.241175 20 6 0 1.424770 1.140839 -0.238943 21 8 0 1.885124 -2.215246 0.103151 22 8 0 1.877964 2.220195 0.106752 23 8 0 2.085850 0.001213 0.262854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203772 0.8806303 0.6754874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5417288346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003796 0.001039 -0.005127 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503931580770E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 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 -0.000067812 -0.000209929 0.000051999 2 1 0.000040719 -0.000000451 0.000024946 3 6 -0.000163610 0.000383981 -0.000023166 4 1 0.000123236 0.000068765 0.000033786 5 6 -0.000084430 -0.000412381 0.001306383 6 1 -0.000000900 -0.000096895 -0.000244912 7 6 -0.000206314 0.000363256 -0.000439718 8 1 0.000229415 -0.000126477 0.000055487 9 6 -0.000165862 0.000362032 0.001070716 10 1 -0.000103682 -0.000041365 -0.000006230 11 6 -0.000331142 -0.000008562 0.000042355 12 1 0.000080461 -0.000169482 -0.000087787 13 6 0.000201135 0.000558352 -0.001036029 14 1 0.000015921 0.000053029 -0.000228135 15 1 -0.000043792 0.000015020 -0.000109817 16 6 -0.000147416 -0.000493706 0.000429854 17 1 -0.000034251 -0.000135833 0.000085394 18 1 -0.000080825 -0.000014100 -0.000038445 19 6 0.000504808 0.000052728 -0.000285930 20 6 0.000098438 -0.000206877 -0.000349570 21 8 -0.000201131 0.001029113 -0.000115964 22 8 -0.000082686 0.000179030 -0.000201010 23 8 0.000419719 -0.001149248 0.000065794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306383 RMS 0.000367167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051360 RMS 0.000196241 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 12 21 22 23 26 28 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 --- -0.09559 0.00113 0.00355 0.00745 0.00889 Eigenvalues --- 0.01084 0.01181 0.01465 0.01804 0.02081 Eigenvalues --- 0.02213 0.02721 0.02933 0.03091 0.03258 Eigenvalues --- 0.03436 0.03580 0.03588 0.03755 0.03903 Eigenvalues --- 0.04013 0.04139 0.04267 0.04672 0.05615 Eigenvalues --- 0.06384 0.06405 0.06657 0.07338 0.08183 Eigenvalues --- 0.08802 0.09533 0.09928 0.10177 0.10802 Eigenvalues --- 0.11551 0.13438 0.14623 0.16335 0.20861 Eigenvalues --- 0.25800 0.29572 0.30511 0.31270 0.33894 Eigenvalues --- 0.35638 0.37269 0.38970 0.39170 0.39899 Eigenvalues --- 0.40104 0.40218 0.40519 0.40667 0.40794 Eigenvalues --- 0.42612 0.44755 0.44959 0.48110 0.51875 Eigenvalues --- 0.65872 0.95160 0.96160 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.60907 -0.59629 0.13752 -0.13178 0.12044 D7 D16 D65 D13 D28 1 0.11603 -0.11512 0.10695 -0.10470 -0.10015 RFO step: Lambda0=3.803092295D-07 Lambda=-5.37637655D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00633255 RMS(Int)= 0.00002574 Iteration 2 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 -0.00001 0.00000 0.00002 0.00002 2.07778 R2 2.64005 -0.00043 0.00000 -0.00067 -0.00067 2.63938 R3 2.63528 -0.00018 0.00000 -0.00043 -0.00043 2.63485 R4 2.07776 -0.00003 0.00000 -0.00001 -0.00001 2.07774 R5 2.63525 -0.00003 0.00000 0.00009 0.00009 2.63534 R6 2.08300 -0.00008 0.00000 -0.00007 -0.00007 2.08293 R7 4.09835 -0.00013 0.00000 0.00516 0.00516 4.10350 R8 2.81809 -0.00105 0.00000 -0.00331 -0.00331 2.81478 R9 2.08268 0.00006 0.00000 0.00031 0.00031 2.08298 R10 4.10258 -0.00015 0.00000 -0.00248 -0.00248 4.10010 R11 2.81466 0.00006 0.00000 0.00062 0.00062 2.81528 R12 2.06428 0.00003 0.00000 0.00056 0.00056 2.06484 R13 2.66537 -0.00019 0.00000 -0.00063 -0.00063 2.66474 R14 2.81381 -0.00069 0.00000 -0.00202 -0.00203 2.81178 R15 2.06484 -0.00001 0.00000 -0.00011 -0.00011 2.06472 R16 2.81333 -0.00034 0.00000 -0.00154 -0.00153 2.81179 R17 2.12824 -0.00008 0.00000 -0.00008 -0.00008 2.12816 R18 2.12401 -0.00002 0.00000 0.00013 0.00013 2.12414 R19 2.87492 0.00046 0.00000 0.00176 0.00176 2.87668 R20 2.12824 0.00006 0.00000 -0.00008 -0.00008 2.12816 R21 2.12411 0.00005 0.00000 -0.00006 -0.00006 2.12405 R22 2.30598 0.00093 0.00000 0.00064 0.00064 2.30661 R23 2.66194 0.00082 0.00000 0.00263 0.00263 2.66458 R24 2.30663 -0.00020 0.00000 -0.00013 -0.00013 2.30650 R25 2.66416 -0.00028 0.00000 0.00010 0.00009 2.66425 A1 2.10083 -0.00004 0.00000 0.00035 0.00035 2.10118 A2 2.10739 -0.00002 0.00000 0.00027 0.00028 2.10767 A3 2.06218 0.00006 0.00000 -0.00049 -0.00049 2.06169 A4 2.10187 -0.00010 0.00000 -0.00071 -0.00071 2.10116 A5 2.06094 0.00004 0.00000 0.00037 0.00036 2.06130 A6 2.10735 0.00007 0.00000 0.00071 0.00072 2.10807 A7 2.10492 -0.00016 0.00000 -0.00252 -0.00252 2.10240 A8 1.62082 0.00009 0.00000 -0.00189 -0.00190 1.61893 A9 2.08913 0.00004 0.00000 -0.00002 -0.00002 2.08911 A10 1.70455 -0.00004 0.00000 -0.00218 -0.00218 1.70237 A11 2.01927 0.00012 0.00000 0.00341 0.00341 2.02268 A12 1.73934 -0.00007 0.00000 0.00174 0.00173 1.74108 A13 2.10450 0.00000 0.00000 -0.00121 -0.00123 2.10327 A14 1.61520 0.00011 0.00000 0.00407 0.00406 1.61927 A15 2.08774 0.00001 0.00000 0.00023 0.00024 2.08798 A16 1.69799 0.00008 0.00000 0.00427 0.00428 1.70226 A17 2.02325 -0.00003 0.00000 -0.00134 -0.00134 2.02190 A18 1.74601 -0.00013 0.00000 -0.00245 -0.00246 1.74355 A19 1.56548 0.00007 0.00000 -0.00121 -0.00119 1.56429 A20 1.87492 0.00001 0.00000 0.00085 0.00082 1.87574 A21 1.73358 -0.00010 0.00000 0.00461 0.00462 1.73819 A22 2.19952 -0.00017 0.00000 -0.00132 -0.00131 2.19821 A23 2.10301 -0.00014 0.00000 -0.00155 -0.00155 2.10146 A24 1.86669 0.00030 0.00000 0.00089 0.00089 1.86758 A25 1.87560 -0.00002 0.00000 -0.00108 -0.00110 1.87450 A26 1.56256 0.00012 0.00000 0.00150 0.00152 1.56408 A27 1.74488 -0.00017 0.00000 -0.00640 -0.00639 1.73849 A28 2.20021 -0.00017 0.00000 -0.00200 -0.00200 2.19821 A29 1.86650 0.00017 0.00000 0.00104 0.00103 1.86753 A30 2.09830 0.00002 0.00000 0.00384 0.00384 2.10214 A31 1.87487 -0.00020 0.00000 -0.00199 -0.00199 1.87288 A32 1.92466 -0.00015 0.00000 -0.00036 -0.00036 1.92429 A33 1.97980 0.00027 0.00000 0.00167 0.00167 1.98146 A34 1.85338 0.00010 0.00000 0.00160 0.00160 1.85498 A35 1.90486 0.00000 0.00000 0.00032 0.00033 1.90519 A36 1.92130 -0.00004 0.00000 -0.00123 -0.00124 1.92007 A37 1.98328 -0.00041 0.00000 -0.00236 -0.00236 1.98092 A38 1.87195 0.00009 0.00000 0.00071 0.00071 1.87266 A39 1.92367 0.00010 0.00000 0.00072 0.00072 1.92439 A40 1.90390 0.00012 0.00000 0.00142 0.00142 1.90532 A41 1.92017 0.00020 0.00000 0.00014 0.00014 1.92030 A42 1.85581 -0.00008 0.00000 -0.00048 -0.00048 1.85532 A43 2.35442 -0.00020 0.00000 -0.00097 -0.00097 2.35345 A44 1.90480 -0.00052 0.00000 -0.00191 -0.00193 1.90287 A45 2.02397 0.00072 0.00000 0.00289 0.00289 2.02686 A46 2.35304 0.00006 0.00000 0.00064 0.00065 2.35369 A47 1.90386 -0.00015 0.00000 -0.00090 -0.00093 1.90294 A48 2.02628 0.00009 0.00000 0.00026 0.00027 2.02656 A49 1.88292 0.00021 0.00000 0.00084 0.00081 1.88373 D1 -0.00280 0.00005 0.00000 0.00254 0.00254 -0.00026 D2 -2.97297 0.00000 0.00000 0.00005 0.00006 -2.97291 D3 2.96896 0.00005 0.00000 0.00350 0.00349 2.97245 D4 -0.00121 0.00000 0.00000 0.00101 0.00101 -0.00020 D5 0.01960 0.00007 0.00000 0.00421 0.00420 0.02380 D6 1.77620 0.00005 0.00000 0.00008 0.00009 1.77630 D7 -2.71241 0.00003 0.00000 0.00098 0.00098 -2.71143 D8 -2.95150 0.00007 0.00000 0.00324 0.00324 -2.94826 D9 -1.19489 0.00005 0.00000 -0.00088 -0.00087 -1.19576 D10 0.59968 0.00003 0.00000 0.00001 0.00002 0.59970 D11 2.94363 0.00007 0.00000 0.00559 0.00558 2.94922 D12 1.19821 -0.00008 0.00000 -0.00170 -0.00171 1.19651 D13 -0.60053 0.00000 0.00000 -0.00130 -0.00130 -0.60183 D14 -0.02597 0.00004 0.00000 0.00324 0.00324 -0.02274 D15 -1.77139 -0.00012 0.00000 -0.00405 -0.00406 -1.77545 D16 2.71304 -0.00003 0.00000 -0.00365 -0.00365 2.70940 D17 1.02611 0.00001 0.00000 0.00999 0.00999 1.03610 D18 -1.20649 0.00015 0.00000 0.01180 0.01180 -1.19469 D19 2.97109 0.00011 0.00000 0.00819 0.00818 2.97928 D20 -3.13819 -0.00014 0.00000 0.00677 0.00676 -3.13142 D21 0.91239 0.00000 0.00000 0.00857 0.00858 0.92097 D22 -1.19321 -0.00004 0.00000 0.00496 0.00496 -1.18825 D23 -1.08185 -0.00005 0.00000 0.01017 0.01016 -1.07169 D24 2.96873 0.00009 0.00000 0.01197 0.01198 2.98071 D25 0.86313 0.00006 0.00000 0.00836 0.00836 0.87149 D26 1.53670 0.00002 0.00000 -0.00119 -0.00118 1.53552 D27 -2.73399 -0.00005 0.00000 -0.00059 -0.00058 -2.73458 D28 -0.56992 -0.00001 0.00000 -0.00126 -0.00126 -0.57118 D29 -1.21468 0.00004 0.00000 -0.00295 -0.00296 -1.21764 D30 0.79781 -0.00002 0.00000 -0.00235 -0.00236 0.79545 D31 2.96188 0.00001 0.00000 -0.00303 -0.00303 2.95884 D32 -3.01961 0.00009 0.00000 -0.00237 -0.00238 -3.02198 D33 -1.00712 0.00003 0.00000 -0.00177 -0.00178 -1.00889 D34 1.15695 0.00006 0.00000 -0.00244 -0.00245 1.15450 D35 1.18642 0.00004 0.00000 0.00892 0.00893 1.19535 D36 -1.04643 0.00019 0.00000 0.01061 0.01061 -1.03582 D37 -2.98685 -0.00010 0.00000 0.00754 0.00755 -2.97931 D38 -0.93012 0.00000 0.00000 0.00888 0.00888 -0.92125 D39 3.12021 0.00016 0.00000 0.01057 0.01056 3.13077 D40 1.17979 -0.00014 0.00000 0.00750 0.00750 1.18728 D41 -2.99046 0.00005 0.00000 0.00972 0.00972 -2.98074 D42 1.05986 0.00020 0.00000 0.01141 0.01141 1.07128 D43 -0.88055 -0.00009 0.00000 0.00834 0.00834 -0.87221 D44 0.57873 -0.00006 0.00000 -0.00019 -0.00018 0.57855 D45 -1.52684 -0.00002 0.00000 -0.00099 -0.00100 -1.52783 D46 2.74312 -0.00003 0.00000 -0.00119 -0.00119 2.74193 D47 -2.94730 -0.00012 0.00000 -0.00676 -0.00675 -2.95405 D48 1.23032 -0.00008 0.00000 -0.00756 -0.00756 1.22275 D49 -0.78291 -0.00009 0.00000 -0.00776 -0.00776 -0.79068 D50 -1.14516 -0.00011 0.00000 -0.00357 -0.00356 -1.14872 D51 3.03245 -0.00007 0.00000 -0.00438 -0.00437 3.02808 D52 1.01922 -0.00008 0.00000 -0.00458 -0.00457 1.01465 D53 0.01106 -0.00009 0.00000 -0.01128 -0.01127 -0.00021 D54 1.80205 -0.00002 0.00000 -0.01113 -0.01112 1.79093 D55 -1.84942 0.00003 0.00000 -0.00406 -0.00406 -1.85348 D56 -1.78292 -0.00011 0.00000 -0.00972 -0.00972 -1.79264 D57 0.00806 -0.00004 0.00000 -0.00957 -0.00957 -0.00150 D58 2.63977 0.00002 0.00000 -0.00250 -0.00250 2.63727 D59 1.85863 -0.00007 0.00000 -0.00539 -0.00538 1.85325 D60 -2.63356 0.00000 0.00000 -0.00523 -0.00523 -2.63879 D61 -0.00185 0.00005 0.00000 0.00183 0.00183 -0.00002 D62 -1.19376 -0.00004 0.00000 -0.00972 -0.00973 -1.20349 D63 1.94676 -0.00007 0.00000 -0.00633 -0.00634 1.94042 D64 0.46763 -0.00005 0.00000 -0.00869 -0.00869 0.45894 D65 -2.67504 -0.00008 0.00000 -0.00529 -0.00529 -2.68033 D66 -3.14069 -0.00011 0.00000 -0.01271 -0.01271 3.12979 D67 -0.00017 -0.00013 0.00000 -0.00932 -0.00931 -0.00948 D68 1.19067 0.00014 0.00000 0.01464 0.01465 1.20531 D69 -1.94877 0.00007 0.00000 0.00962 0.00963 -1.93914 D70 -3.14044 0.00011 0.00000 0.01124 0.01122 -3.12922 D71 0.00331 0.00004 0.00000 0.00622 0.00621 0.00951 D72 -0.47303 0.00009 0.00000 0.01583 0.01583 -0.45720 D73 2.67071 0.00002 0.00000 0.01081 0.01082 2.68153 D74 -0.00582 0.00002 0.00000 0.00111 0.00111 -0.00471 D75 2.08167 -0.00004 0.00000 0.00148 0.00148 2.08315 D76 -2.17211 0.00005 0.00000 0.00179 0.00180 -2.17031 D77 -2.09543 0.00010 0.00000 0.00233 0.00232 -2.09311 D78 -0.00794 0.00004 0.00000 0.00269 0.00269 -0.00525 D79 2.02147 0.00012 0.00000 0.00301 0.00301 2.02448 D80 2.16007 0.00000 0.00000 0.00091 0.00090 2.16098 D81 -2.03562 -0.00007 0.00000 0.00127 0.00127 -2.03434 D82 -0.00621 0.00002 0.00000 0.00159 0.00159 -0.00462 D83 -0.00340 -0.00012 0.00000 -0.01205 -0.01204 -0.01545 D84 3.13988 -0.00017 0.00000 -0.01600 -0.01600 3.12388 D85 0.00224 0.00016 0.00000 0.01320 0.01319 0.01544 D86 -3.14020 0.00014 0.00000 0.01588 0.01587 -3.12433 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.032496 0.001800 NO RMS Displacement 0.006331 0.001200 NO Predicted change in Energy=-2.683028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163086 0.611013 -0.576579 2 1 0 1.566303 1.114896 -1.466772 3 6 0 1.045045 -0.780327 -0.544924 4 1 0 1.354018 -1.384541 -1.409997 5 6 0 0.572640 1.344336 0.451864 6 1 0 0.481890 2.440200 0.375874 7 6 0 0.343482 -1.356185 0.513846 8 1 0 0.069343 -2.423523 0.488735 9 6 0 -1.554396 -0.558872 -0.171613 10 1 0 -1.514553 -1.226335 -1.035804 11 6 0 -1.436364 0.845913 -0.204495 12 1 0 -1.287826 1.456359 -1.098405 13 6 0 0.534306 0.782582 1.830856 14 1 0 1.490022 1.086579 2.343164 15 1 0 -0.301282 1.251164 2.418823 16 6 0 0.409230 -0.734137 1.865952 17 1 0 1.306857 -1.167125 2.390407 18 1 0 -0.486710 -1.032450 2.475601 19 6 0 -2.212964 1.374890 0.949209 20 6 0 -2.403800 -0.896813 1.002376 21 8 0 -2.457096 2.488934 1.384165 22 8 0 -2.828281 -1.932968 1.488102 23 8 0 -2.771921 0.293919 1.661433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099511 0.000000 3 C 1.396698 2.171033 0.000000 4 H 2.171008 2.509079 1.099495 0.000000 5 C 1.394304 2.172826 2.393940 3.394680 0.000000 6 H 2.171893 2.515497 3.396588 4.310288 1.102237 7 C 2.393877 3.394758 1.394560 2.173283 2.710936 8 H 3.396996 4.311068 2.172680 2.516954 3.801504 9 C 2.986191 3.770636 2.635431 3.267139 2.921508 10 H 3.279708 3.893427 2.644131 2.897197 3.630135 11 C 2.636430 3.268287 2.986292 3.770198 2.171481 12 H 2.644595 2.897990 3.278932 3.891933 2.424298 13 C 2.494102 3.471283 2.889269 3.983903 1.489516 14 H 2.976231 3.810805 3.467621 4.495681 2.117792 15 H 3.395084 4.313269 3.837102 4.934250 2.154379 16 C 2.888544 3.983063 2.493736 3.470950 2.519206 17 H 3.462001 4.489183 2.972260 3.806910 3.256449 18 H 3.839089 4.936422 3.396088 4.313945 3.296490 19 C 3.782757 4.493041 4.182346 5.089566 2.829819 20 C 4.182022 5.089733 3.781830 4.492062 3.766299 21 O 4.525133 5.118942 5.164732 6.110299 3.370251 22 O 5.163890 6.110084 4.523763 5.117751 4.835367 23 O 4.538009 5.411086 4.537758 5.410572 3.708439 6 7 8 9 10 6 H 0.000000 7 C 3.801412 0.000000 8 H 4.882492 1.102267 0.000000 9 C 3.666147 2.169679 2.559201 0.000000 10 H 4.407051 2.422926 2.503239 1.092666 0.000000 11 C 2.560913 2.921147 3.665642 1.410118 2.234144 12 H 2.504663 3.629177 4.406178 2.234090 2.692985 13 C 2.206222 2.518979 3.506649 3.189367 4.056021 14 H 2.592074 3.260069 4.216402 4.277861 5.078825 15 H 2.490141 3.292860 4.167244 3.399542 4.420913 16 C 3.507424 1.489784 2.205964 2.835175 3.516161 17 H 4.213277 2.117856 2.593517 3.888533 4.438782 18 H 4.172090 2.154647 2.488356 2.893436 3.663880 19 C 2.953952 3.766130 4.455211 2.330106 3.345808 20 C 4.455935 2.827940 2.951459 1.487932 2.248004 21 O 3.107517 4.835870 5.596153 3.538989 4.532976 22 O 5.596327 3.367779 3.104127 2.503113 2.931776 23 O 4.104445 3.707497 4.102742 2.360017 3.341741 11 12 13 14 15 11 C 0.000000 12 H 1.092604 0.000000 13 C 2.833761 3.514927 0.000000 14 H 3.887444 4.438196 1.126174 0.000000 15 H 2.886942 3.658725 1.124046 1.800439 0.000000 16 C 3.192103 4.057793 1.522272 2.170449 2.179888 17 H 4.279147 5.078077 2.170551 2.261628 2.904314 18 H 3.407785 4.428259 2.180025 2.900912 2.291833 19 C 1.487938 2.248386 2.945441 3.967158 2.414457 20 C 2.330142 3.346056 3.484137 4.570930 3.322756 21 O 2.503049 2.931989 3.472702 4.297211 2.692606 22 O 3.538996 4.533272 4.335745 5.338214 4.170211 23 O 2.360105 3.342231 3.346435 4.388305 2.755724 16 17 18 19 20 16 C 0.000000 17 H 1.126174 0.000000 18 H 1.123998 1.800633 0.000000 19 C 3.487738 4.574717 3.332434 0.000000 20 C 2.947094 3.970979 2.421574 2.280324 0.000000 21 O 4.340061 5.342906 4.180168 1.220607 3.407622 22 O 3.472959 4.301167 2.696116 3.407484 1.220546 23 O 3.349395 4.393459 2.764835 1.410034 1.409862 21 22 23 21 O 0.000000 22 O 4.438671 0.000000 23 O 2.234745 2.234333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306468 -0.700046 -0.663115 2 1 0 -2.914667 -1.257210 -1.390156 3 6 0 -2.306877 0.696650 -0.664617 4 1 0 -2.915207 1.251867 -1.393010 5 6 0 -1.370209 -1.356216 0.134973 6 1 0 -1.211018 -2.441993 0.031671 7 6 0 -1.370793 1.354719 0.132561 8 1 0 -1.211863 2.440498 0.028551 9 6 0 0.292373 0.704488 -1.099747 10 1 0 -0.065850 1.345463 -1.908911 11 6 0 0.293597 -0.705630 -1.099458 12 1 0 -0.064709 -1.347522 -1.907774 13 6 0 -0.965211 -0.760602 1.438767 14 1 0 -1.690217 -1.131970 2.216404 15 1 0 0.046975 -1.142819 1.743512 16 6 0 -0.968896 0.761665 1.438786 17 1 0 -1.699729 1.129635 2.212574 18 1 0 0.039878 1.148999 1.748169 19 6 0 1.426543 -1.139540 -0.237998 20 6 0 1.424527 1.140783 -0.238461 21 8 0 1.887713 -2.218325 0.098793 22 8 0 1.883659 2.220345 0.098402 23 8 0 2.077990 0.001408 0.273908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198288 0.8806806 0.6752163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5290228983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002203 0.000141 -0.000372 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504181817047E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 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 -0.000016501 0.000015056 -0.000112040 2 1 0.000012377 -0.000003309 0.000007523 3 6 -0.000138109 -0.000083255 0.000005865 4 1 -0.000007589 -0.000015741 0.000022237 5 6 -0.000073446 0.000043102 -0.000121896 6 1 -0.000019029 0.000008828 0.000047960 7 6 0.000149850 -0.000015379 -0.000033094 8 1 0.000007926 0.000019179 -0.000042691 9 6 0.000136635 -0.000060741 -0.000208182 10 1 0.000005827 0.000006671 0.000022594 11 6 0.000188337 -0.000043142 -0.000137229 12 1 0.000001715 0.000025821 0.000049634 13 6 -0.000007047 -0.000110629 0.000212009 14 1 -0.000001181 -0.000026099 0.000020255 15 1 0.000024662 0.000010978 0.000004946 16 6 -0.000086651 0.000142749 -0.000034918 17 1 -0.000019206 0.000022899 0.000018068 18 1 -0.000030243 0.000016554 -0.000046985 19 6 -0.000154430 -0.000150550 0.000174884 20 6 -0.000041227 0.000244704 0.000255814 21 8 -0.000015950 -0.000277801 -0.000008986 22 8 -0.000009718 0.000099364 -0.000009544 23 8 0.000092999 0.000130743 -0.000086220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277801 RMS 0.000095875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332843 RMS 0.000060579 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 12 21 22 23 26 28 29 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 --- -0.09494 0.00150 0.00248 0.00658 0.00882 Eigenvalues --- 0.01070 0.01166 0.01470 0.01785 0.02080 Eigenvalues --- 0.02226 0.02719 0.02940 0.03097 0.03277 Eigenvalues --- 0.03442 0.03584 0.03600 0.03773 0.03907 Eigenvalues --- 0.04022 0.04159 0.04266 0.04700 0.05607 Eigenvalues --- 0.06366 0.06394 0.06657 0.07334 0.08153 Eigenvalues --- 0.08849 0.09544 0.09932 0.10224 0.10774 Eigenvalues --- 0.11569 0.13447 0.14629 0.16306 0.20899 Eigenvalues --- 0.25947 0.29631 0.30666 0.31276 0.33933 Eigenvalues --- 0.35800 0.37336 0.38979 0.39205 0.39899 Eigenvalues --- 0.40105 0.40218 0.40548 0.40668 0.40808 Eigenvalues --- 0.42621 0.44758 0.45028 0.48132 0.51990 Eigenvalues --- 0.65904 0.95234 0.96224 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.60887 -0.59448 0.13805 -0.13330 0.12042 D7 D16 D65 D13 D28 1 0.11526 -0.11464 0.10781 -0.10543 -0.10114 RFO step: Lambda0=5.778469728D-08 Lambda=-5.95386011D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306344 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 0.00000 0.00000 -0.00003 -0.00003 2.07774 R2 2.63938 0.00009 0.00000 0.00024 0.00024 2.63961 R3 2.63485 0.00011 0.00000 0.00083 0.00083 2.63568 R4 2.07774 -0.00001 0.00000 0.00002 0.00002 2.07776 R5 2.63534 -0.00009 0.00000 -0.00057 -0.00057 2.63477 R6 2.08293 0.00001 0.00000 0.00002 0.00002 2.08294 R7 4.10350 -0.00011 0.00000 -0.00341 -0.00341 4.10009 R8 2.81478 0.00015 0.00000 0.00108 0.00108 2.81586 R9 2.08298 -0.00002 0.00000 -0.00007 -0.00007 2.08291 R10 4.10010 -0.00010 0.00000 0.00078 0.00078 4.10088 R11 2.81528 0.00002 0.00000 -0.00029 -0.00029 2.81499 R12 2.06484 -0.00002 0.00000 -0.00026 -0.00026 2.06458 R13 2.66474 -0.00010 0.00000 0.00016 0.00016 2.66490 R14 2.81178 0.00017 0.00000 0.00144 0.00144 2.81323 R15 2.06472 -0.00003 0.00000 -0.00011 -0.00011 2.06461 R16 2.81179 0.00010 0.00000 0.00104 0.00104 2.81283 R17 2.12816 0.00000 0.00000 0.00001 0.00001 2.12817 R18 2.12414 -0.00001 0.00000 0.00000 0.00000 2.12414 R19 2.87668 -0.00014 0.00000 -0.00093 -0.00093 2.87575 R20 2.12816 -0.00002 0.00000 -0.00003 -0.00003 2.12813 R21 2.12405 -0.00001 0.00000 0.00012 0.00012 2.12417 R22 2.30661 -0.00025 0.00000 -0.00030 -0.00030 2.30632 R23 2.66458 -0.00033 0.00000 -0.00170 -0.00170 2.66287 R24 2.30650 -0.00008 0.00000 -0.00010 -0.00010 2.30640 R25 2.66425 -0.00020 0.00000 -0.00045 -0.00045 2.66380 A1 2.10118 0.00002 0.00000 0.00006 0.00006 2.10124 A2 2.10767 0.00002 0.00000 0.00011 0.00011 2.10778 A3 2.06169 -0.00004 0.00000 -0.00032 -0.00032 2.06137 A4 2.10116 0.00003 0.00000 0.00018 0.00018 2.10134 A5 2.06130 -0.00001 0.00000 0.00014 0.00014 2.06144 A6 2.10807 -0.00002 0.00000 -0.00035 -0.00035 2.10772 A7 2.10240 0.00003 0.00000 0.00147 0.00147 2.10387 A8 1.61893 -0.00004 0.00000 -0.00135 -0.00135 1.61758 A9 2.08911 0.00003 0.00000 -0.00050 -0.00050 2.08862 A10 1.70237 0.00003 0.00000 0.00021 0.00021 1.70258 A11 2.02268 -0.00005 0.00000 -0.00135 -0.00135 2.02134 A12 1.74108 -0.00002 0.00000 0.00224 0.00224 1.74332 A13 2.10327 -0.00002 0.00000 -0.00076 -0.00076 2.10251 A14 1.61927 -0.00001 0.00000 0.00057 0.00057 1.61984 A15 2.08798 0.00005 0.00000 0.00096 0.00096 2.08893 A16 1.70226 0.00002 0.00000 0.00091 0.00091 1.70317 A17 2.02190 -0.00001 0.00000 0.00016 0.00016 2.02207 A18 1.74355 -0.00005 0.00000 -0.00243 -0.00243 1.74112 A19 1.56429 -0.00002 0.00000 -0.00154 -0.00154 1.56275 A20 1.87574 0.00002 0.00000 -0.00099 -0.00099 1.87475 A21 1.73819 0.00002 0.00000 0.00154 0.00154 1.73974 A22 2.19821 0.00004 0.00000 0.00072 0.00072 2.19893 A23 2.10146 0.00007 0.00000 0.00083 0.00083 2.10229 A24 1.86758 -0.00011 0.00000 -0.00086 -0.00086 1.86671 A25 1.87450 0.00002 0.00000 0.00113 0.00113 1.87563 A26 1.56408 -0.00001 0.00000 0.00078 0.00078 1.56486 A27 1.73849 0.00001 0.00000 -0.00333 -0.00333 1.73516 A28 2.19821 0.00004 0.00000 0.00144 0.00144 2.19965 A29 1.86753 -0.00008 0.00000 -0.00052 -0.00052 1.86701 A30 2.10214 0.00003 0.00000 -0.00038 -0.00038 2.10176 A31 1.87288 0.00006 0.00000 0.00008 0.00008 1.87296 A32 1.92429 0.00000 0.00000 -0.00020 -0.00020 1.92409 A33 1.98146 -0.00006 0.00000 -0.00044 -0.00044 1.98102 A34 1.85498 -0.00002 0.00000 0.00024 0.00024 1.85522 A35 1.90519 -0.00001 0.00000 -0.00001 -0.00001 1.90518 A36 1.92007 0.00003 0.00000 0.00037 0.00038 1.92044 A37 1.98092 0.00009 0.00000 0.00067 0.00066 1.98158 A38 1.87266 -0.00001 0.00000 0.00042 0.00042 1.87308 A39 1.92439 -0.00004 0.00000 -0.00054 -0.00054 1.92385 A40 1.90532 -0.00005 0.00000 -0.00024 -0.00024 1.90508 A41 1.92030 -0.00002 0.00000 -0.00024 -0.00024 1.92007 A42 1.85532 0.00002 0.00000 -0.00010 -0.00010 1.85523 A43 2.35345 0.00006 0.00000 0.00008 0.00008 2.35353 A44 1.90287 0.00014 0.00000 0.00117 0.00117 1.90404 A45 2.02686 -0.00020 0.00000 -0.00126 -0.00125 2.02561 A46 2.35369 0.00001 0.00000 -0.00015 -0.00015 2.35355 A47 1.90294 0.00009 0.00000 0.00086 0.00086 1.90380 A48 2.02656 -0.00010 0.00000 -0.00072 -0.00072 2.02584 A49 1.88373 -0.00005 0.00000 -0.00070 -0.00071 1.88302 D1 -0.00026 0.00000 0.00000 0.00055 0.00055 0.00028 D2 -2.97291 -0.00002 0.00000 0.00076 0.00076 -2.97215 D3 2.97245 0.00001 0.00000 -0.00044 -0.00044 2.97201 D4 -0.00020 0.00000 0.00000 -0.00022 -0.00023 -0.00043 D5 0.02380 0.00000 0.00000 -0.00151 -0.00151 0.02229 D6 1.77630 0.00002 0.00000 -0.00186 -0.00186 1.77444 D7 -2.71143 -0.00002 0.00000 -0.00014 -0.00014 -2.71157 D8 -2.94826 -0.00001 0.00000 -0.00052 -0.00052 -2.94877 D9 -1.19576 0.00000 0.00000 -0.00086 -0.00086 -1.19662 D10 0.59970 -0.00004 0.00000 0.00086 0.00086 0.60056 D11 2.94922 0.00000 0.00000 0.00077 0.00077 2.94999 D12 1.19651 0.00000 0.00000 -0.00052 -0.00052 1.19598 D13 -0.60183 0.00006 0.00000 0.00179 0.00179 -0.60004 D14 -0.02274 -0.00002 0.00000 0.00093 0.00093 -0.02180 D15 -1.77545 -0.00002 0.00000 -0.00036 -0.00036 -1.77581 D16 2.70940 0.00004 0.00000 0.00196 0.00196 2.71135 D17 1.03610 0.00002 0.00000 0.00460 0.00460 1.04070 D18 -1.19469 -0.00003 0.00000 0.00248 0.00248 -1.19222 D19 2.97928 -0.00005 0.00000 0.00303 0.00303 2.98230 D20 -3.13142 0.00005 0.00000 0.00587 0.00587 -3.12555 D21 0.92097 0.00000 0.00000 0.00375 0.00375 0.92472 D22 -1.18825 -0.00003 0.00000 0.00430 0.00430 -1.18395 D23 -1.07169 0.00000 0.00000 0.00506 0.00506 -1.06662 D24 2.98071 -0.00005 0.00000 0.00294 0.00294 2.98365 D25 0.87149 -0.00008 0.00000 0.00349 0.00349 0.87498 D26 1.53552 0.00002 0.00000 -0.00349 -0.00349 1.53203 D27 -2.73458 0.00003 0.00000 -0.00327 -0.00327 -2.73785 D28 -0.57118 0.00002 0.00000 -0.00326 -0.00326 -0.57444 D29 -1.21764 -0.00002 0.00000 -0.00281 -0.00281 -1.22045 D30 0.79545 -0.00001 0.00000 -0.00259 -0.00259 0.79286 D31 2.95884 -0.00002 0.00000 -0.00257 -0.00257 2.95627 D32 -3.02198 -0.00003 0.00000 -0.00387 -0.00387 -3.02585 D33 -1.00889 -0.00001 0.00000 -0.00365 -0.00365 -1.01254 D34 1.15450 -0.00002 0.00000 -0.00363 -0.00363 1.15086 D35 1.19535 -0.00001 0.00000 0.00406 0.00406 1.19941 D36 -1.03582 -0.00005 0.00000 0.00413 0.00413 -1.03169 D37 -2.97931 0.00006 0.00000 0.00475 0.00475 -2.97455 D38 -0.92125 0.00001 0.00000 0.00461 0.00461 -0.91664 D39 3.13077 -0.00002 0.00000 0.00468 0.00468 3.13545 D40 1.18728 0.00008 0.00000 0.00530 0.00530 1.19258 D41 -2.98074 0.00003 0.00000 0.00479 0.00479 -2.97595 D42 1.07128 -0.00001 0.00000 0.00486 0.00485 1.07613 D43 -0.87221 0.00010 0.00000 0.00548 0.00548 -0.86673 D44 0.57855 -0.00005 0.00000 -0.00402 -0.00402 0.57453 D45 -1.52783 -0.00004 0.00000 -0.00442 -0.00442 -1.53225 D46 2.74193 -0.00004 0.00000 -0.00426 -0.00426 2.73767 D47 -2.95405 0.00000 0.00000 -0.00326 -0.00326 -2.95732 D48 1.22275 0.00001 0.00000 -0.00366 -0.00366 1.21909 D49 -0.79068 0.00001 0.00000 -0.00350 -0.00350 -0.79418 D50 -1.14872 -0.00001 0.00000 -0.00348 -0.00348 -1.15220 D51 3.02808 0.00000 0.00000 -0.00388 -0.00388 3.02420 D52 1.01465 0.00000 0.00000 -0.00372 -0.00372 1.01094 D53 -0.00021 -0.00001 0.00000 -0.00507 -0.00507 -0.00528 D54 1.79093 0.00001 0.00000 -0.00241 -0.00241 1.78851 D55 -1.85348 0.00000 0.00000 -0.00156 -0.00157 -1.85505 D56 -1.79264 -0.00002 0.00000 -0.00257 -0.00257 -1.79521 D57 -0.00150 0.00000 0.00000 0.00008 0.00009 -0.00142 D58 2.63727 -0.00001 0.00000 0.00093 0.00093 2.63820 D59 1.85325 -0.00003 0.00000 -0.00410 -0.00410 1.84915 D60 -2.63879 -0.00001 0.00000 -0.00145 -0.00145 -2.64024 D61 -0.00002 -0.00002 0.00000 -0.00060 -0.00060 -0.00062 D62 -1.20349 -0.00001 0.00000 -0.00363 -0.00363 -1.20713 D63 1.94042 0.00001 0.00000 -0.00221 -0.00221 1.93821 D64 0.45894 -0.00001 0.00000 -0.00433 -0.00433 0.45461 D65 -2.68033 0.00001 0.00000 -0.00291 -0.00291 -2.68325 D66 3.12979 0.00000 0.00000 -0.00290 -0.00290 3.12689 D67 -0.00948 0.00001 0.00000 -0.00148 -0.00148 -0.01097 D68 1.20531 0.00000 0.00000 0.00368 0.00368 1.20900 D69 -1.93914 0.00002 0.00000 0.00274 0.00275 -1.93640 D70 -3.12922 0.00000 0.00000 0.00343 0.00343 -3.12578 D71 0.00951 0.00002 0.00000 0.00250 0.00250 0.01201 D72 -0.45720 0.00000 0.00000 0.00486 0.00486 -0.45234 D73 2.68153 0.00002 0.00000 0.00393 0.00393 2.68546 D74 -0.00471 0.00003 0.00000 0.00465 0.00465 -0.00006 D75 2.08315 0.00004 0.00000 0.00544 0.00544 2.08860 D76 -2.17031 0.00003 0.00000 0.00505 0.00505 -2.16525 D77 -2.09311 0.00000 0.00000 0.00485 0.00485 -2.08827 D78 -0.00525 0.00001 0.00000 0.00564 0.00564 0.00039 D79 2.02448 0.00000 0.00000 0.00525 0.00525 2.02972 D80 2.16098 0.00000 0.00000 0.00435 0.00435 2.16533 D81 -2.03434 0.00002 0.00000 0.00515 0.00515 -2.02920 D82 -0.00462 0.00001 0.00000 0.00476 0.00476 0.00014 D83 -0.01545 -0.00001 0.00000 -0.00342 -0.00342 -0.01887 D84 3.12388 0.00000 0.00000 -0.00416 -0.00416 3.11973 D85 0.01544 0.00000 0.00000 0.00304 0.00304 0.01848 D86 -3.12433 0.00001 0.00000 0.00417 0.00416 -3.12016 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010854 0.001800 NO RMS Displacement 0.003064 0.001200 NO Predicted change in Energy=-2.947324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162086 0.612992 -0.576468 2 1 0 1.563780 1.118251 -1.466548 3 6 0 1.046006 -0.778663 -0.545892 4 1 0 1.355473 -1.381910 -1.411476 5 6 0 0.570186 1.344533 0.453003 6 1 0 0.477422 2.440427 0.379812 7 6 0 0.345595 -1.356403 0.512220 8 1 0 0.074051 -2.424333 0.485748 9 6 0 -1.554325 -0.560743 -0.170812 10 1 0 -1.514931 -1.230712 -1.032909 11 6 0 -1.435189 0.843956 -0.206832 12 1 0 -1.286071 1.453548 -1.101157 13 6 0 0.533918 0.780935 1.831916 14 1 0 1.490851 1.083404 2.342864 15 1 0 -0.300335 1.249527 2.421769 16 6 0 0.407884 -0.735263 1.864736 17 1 0 1.303419 -1.169140 2.391994 18 1 0 -0.490330 -1.033556 2.471161 19 6 0 -2.211007 1.375528 0.946915 20 6 0 -2.402994 -0.894420 1.005892 21 8 0 -2.456742 2.490389 1.378422 22 8 0 -2.830118 -1.928520 1.493543 23 8 0 -2.767601 0.297679 1.663920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099494 0.000000 3 C 1.396823 2.171171 0.000000 4 H 2.171237 2.509428 1.099505 0.000000 5 C 1.394743 2.173272 2.394193 3.395062 0.000000 6 H 2.173190 2.517413 3.397464 4.311606 1.102246 7 C 2.393830 3.394616 1.394260 2.172812 2.710905 8 H 3.396686 4.310529 2.171914 2.515582 3.801523 9 C 2.986821 3.771012 2.636265 3.268101 2.921090 10 H 3.282378 3.896682 2.645739 2.899206 3.631464 11 C 2.633593 3.264343 2.983988 3.767418 2.169675 12 H 2.641080 2.892678 3.275617 3.887656 2.423424 13 C 2.494617 3.471925 2.889387 3.984023 1.490086 14 H 2.975210 3.810269 3.465558 4.493458 2.118345 15 H 3.396069 4.314067 3.838386 4.935578 2.154733 16 C 2.888961 3.983600 2.494036 3.471260 2.518905 17 H 3.465218 4.493138 2.974879 3.809772 3.258199 18 H 3.837922 4.935098 3.395277 4.313144 3.294383 19 C 3.778877 4.487762 4.180568 5.087755 2.824879 20 C 4.181622 5.089117 3.783787 4.495264 3.762765 21 O 4.521297 5.112848 5.163229 6.108290 3.366256 22 O 5.165455 6.111571 4.528334 5.124168 4.832977 23 O 4.534447 5.406851 4.537112 5.410991 3.701763 6 7 8 9 10 6 H 0.000000 7 C 3.801425 0.000000 8 H 4.882604 1.102230 0.000000 9 C 3.665816 2.170092 2.560400 0.000000 10 H 4.409367 2.421730 2.501183 1.092530 0.000000 11 C 2.559482 2.920584 3.665950 1.410203 2.234505 12 H 2.505415 3.627829 4.405242 2.234920 2.694863 13 C 2.205836 2.518984 3.506764 3.189322 4.056073 14 H 2.592706 3.258148 4.214311 4.277251 5.077962 15 H 2.488521 3.294613 4.169603 3.401624 4.422853 16 C 3.506401 1.489629 2.205904 2.832698 3.512696 17 H 4.214276 2.118028 2.592417 3.886491 4.435859 18 H 4.168794 2.154170 2.488905 2.887154 3.656116 19 C 2.946738 3.766778 4.457927 2.330170 3.346149 20 C 4.450841 2.830527 2.957522 1.488695 2.249102 21 O 3.099844 4.837479 5.599667 3.538911 4.533003 22 O 5.591772 3.372753 3.113789 2.503705 2.932510 23 O 4.095177 3.708691 4.107606 2.361180 3.343359 11 12 13 14 15 11 C 0.000000 12 H 1.092545 0.000000 13 C 2.835110 3.516771 0.000000 14 H 3.888444 4.439547 1.126177 0.000000 15 H 2.891699 3.663919 1.124048 1.800603 0.000000 16 C 3.190964 4.056710 1.521782 2.170016 2.179737 17 H 4.278600 5.077996 2.169933 2.260862 2.902217 18 H 3.404329 4.424968 2.179471 2.902249 2.291507 19 C 1.488487 2.248597 2.944721 3.967085 2.416969 20 C 2.330086 3.346659 3.480601 4.567419 3.319999 21 O 2.503466 2.931522 3.474469 4.300377 2.697851 22 O 3.538888 4.533755 4.332711 5.335148 4.166700 23 O 2.360817 3.343144 3.340926 4.383234 2.750955 16 17 18 19 20 16 C 0.000000 17 H 1.126158 0.000000 18 H 1.124063 1.800606 0.000000 19 C 3.486607 4.573267 3.329826 0.000000 20 C 2.943465 3.966642 2.413433 2.278816 0.000000 21 O 4.341361 5.343995 4.180795 1.220451 3.405672 22 O 3.470779 4.297674 2.689109 3.405706 1.220492 23 O 3.345296 4.388035 2.758585 1.409132 1.409624 21 22 23 21 O 0.000000 22 O 4.436149 0.000000 23 O 2.232962 2.233584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.304936 -0.704885 -0.660116 2 1 0 -2.911549 -1.265593 -1.385729 3 6 0 -2.308836 0.691923 -0.665416 4 1 0 -2.918736 1.243807 -1.395044 5 6 0 -1.365969 -1.356348 0.139413 6 1 0 -1.203099 -2.442013 0.040667 7 6 0 -1.374239 1.354525 0.129221 8 1 0 -1.219303 2.440529 0.021973 9 6 0 0.291159 0.704721 -1.101026 10 1 0 -0.067392 1.346005 -1.909616 11 6 0 0.291663 -0.705481 -1.099989 12 1 0 -0.067392 -1.348856 -1.906712 13 6 0 -0.962724 -0.755563 1.442029 14 1 0 -1.688533 -1.124330 2.220160 15 1 0 0.049338 -1.136193 1.749168 16 6 0 -0.967535 0.766199 1.435919 17 1 0 -1.695388 1.136505 2.211377 18 1 0 0.042288 1.155284 1.739874 19 6 0 1.425126 -1.138928 -0.238026 20 6 0 1.424041 1.139888 -0.238807 21 8 0 1.888068 -2.217245 0.097259 22 8 0 1.885703 2.218903 0.096146 23 8 0 2.075387 0.000661 0.275927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203859 0.8809731 0.6756191 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5895357124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000841 -0.000274 -0.000210 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504169075496E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 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 -0.000200065 0.000072023 0.000159759 2 1 0.000034175 0.000005330 0.000039233 3 6 0.000054598 0.000243006 -0.000172803 4 1 0.000035288 0.000018191 0.000016248 5 6 0.000136727 -0.000268530 -0.000010680 6 1 0.000046333 -0.000022890 -0.000094534 7 6 -0.000039104 -0.000113598 0.000085559 8 1 -0.000043811 -0.000013587 0.000003187 9 6 -0.000049833 0.000093242 0.000314478 10 1 -0.000103130 -0.000010604 0.000004499 11 6 -0.000083059 0.000037186 0.000389707 12 1 -0.000080368 -0.000039390 -0.000028193 13 6 0.000025067 0.000225361 -0.000239436 14 1 -0.000020643 0.000019098 -0.000008759 15 1 0.000014229 -0.000006203 -0.000020065 16 6 -0.000058197 -0.000147041 0.000174883 17 1 0.000000993 -0.000021585 0.000014449 18 1 0.000046931 -0.000026469 0.000048811 19 6 0.000118340 0.000180416 -0.000312137 20 6 0.000101702 -0.000127812 -0.000296236 21 8 0.000060643 0.000372124 0.000048116 22 8 0.000032330 -0.000125422 0.000008012 23 8 -0.000029145 -0.000342842 -0.000124098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389707 RMS 0.000137721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390253 RMS 0.000086036 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 12 21 22 23 26 28 29 30 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 --- -0.09458 0.00036 0.00149 0.00718 0.00876 Eigenvalues --- 0.01049 0.01139 0.01485 0.01781 0.02111 Eigenvalues --- 0.02248 0.02720 0.02936 0.03099 0.03284 Eigenvalues --- 0.03442 0.03580 0.03604 0.03782 0.03913 Eigenvalues --- 0.04027 0.04159 0.04272 0.04746 0.05606 Eigenvalues --- 0.06332 0.06396 0.06656 0.07330 0.08145 Eigenvalues --- 0.08865 0.09550 0.09934 0.10237 0.10785 Eigenvalues --- 0.11586 0.13449 0.14633 0.16284 0.21035 Eigenvalues --- 0.26175 0.29666 0.30889 0.31289 0.33979 Eigenvalues --- 0.35966 0.37400 0.38983 0.39239 0.39899 Eigenvalues --- 0.40106 0.40219 0.40564 0.40668 0.40818 Eigenvalues --- 0.42633 0.44761 0.45107 0.48158 0.52056 Eigenvalues --- 0.65919 0.95331 0.96275 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61067 -0.59249 0.13838 -0.13298 0.12156 D7 D16 D65 D13 D28 1 0.11392 -0.11264 0.10807 -0.10458 -0.10159 RFO step: Lambda0=9.886232596D-10 Lambda=-5.67806505D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384694 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 -0.00002 0.00000 0.00002 0.00002 2.07776 R2 2.63961 -0.00015 0.00000 -0.00005 -0.00005 2.63956 R3 2.63568 -0.00031 0.00000 -0.00057 -0.00057 2.63511 R4 2.07776 -0.00001 0.00000 -0.00001 -0.00001 2.07775 R5 2.63477 0.00018 0.00000 0.00005 0.00005 2.63482 R6 2.08294 -0.00002 0.00000 -0.00001 -0.00001 2.08293 R7 4.10009 0.00002 0.00000 0.00159 0.00159 4.10168 R8 2.81586 -0.00015 0.00000 -0.00052 -0.00052 2.81534 R9 2.08291 0.00002 0.00000 0.00003 0.00003 2.08294 R10 4.10088 0.00001 0.00000 0.00017 0.00017 4.10105 R11 2.81499 0.00010 0.00000 0.00019 0.00019 2.81518 R12 2.06458 0.00000 0.00000 0.00006 0.00006 2.06464 R13 2.66490 0.00007 0.00000 -0.00023 -0.00023 2.66466 R14 2.81323 -0.00039 0.00000 -0.00066 -0.00066 2.81257 R15 2.06461 -0.00001 0.00000 0.00005 0.00005 2.06467 R16 2.81283 -0.00023 0.00000 -0.00034 -0.00034 2.81249 R17 2.12817 -0.00002 0.00000 -0.00002 -0.00002 2.12815 R18 2.12414 -0.00002 0.00000 -0.00001 -0.00001 2.12414 R19 2.87575 0.00020 0.00000 0.00038 0.00039 2.87614 R20 2.12813 0.00002 0.00000 0.00003 0.00003 2.12816 R21 2.12417 0.00000 0.00000 -0.00005 -0.00005 2.12412 R22 2.30632 0.00034 0.00000 0.00009 0.00009 2.30641 R23 2.66287 0.00038 0.00000 0.00065 0.00065 2.66352 R24 2.30640 0.00010 0.00000 0.00005 0.00005 2.30645 R25 2.66380 0.00003 0.00000 -0.00011 -0.00011 2.66369 A1 2.10124 -0.00002 0.00000 -0.00011 -0.00011 2.10114 A2 2.10778 -0.00004 0.00000 -0.00009 -0.00009 2.10769 A3 2.06137 0.00006 0.00000 0.00033 0.00033 2.06170 A4 2.10134 -0.00003 0.00000 -0.00005 -0.00005 2.10128 A5 2.06144 0.00001 0.00000 -0.00015 -0.00015 2.06129 A6 2.10772 0.00002 0.00000 0.00023 0.00023 2.10795 A7 2.10387 -0.00008 0.00000 -0.00114 -0.00115 2.10272 A8 1.61758 0.00004 0.00000 0.00147 0.00147 1.61905 A9 2.08862 0.00004 0.00000 0.00055 0.00055 2.08916 A10 1.70258 -0.00002 0.00000 0.00025 0.00025 1.70283 A11 2.02134 0.00003 0.00000 0.00077 0.00077 2.02210 A12 1.74332 0.00000 0.00000 -0.00227 -0.00227 1.74105 A13 2.10251 0.00002 0.00000 0.00069 0.00069 2.10319 A14 1.61984 -0.00004 0.00000 -0.00152 -0.00152 1.61832 A15 2.08893 -0.00003 0.00000 -0.00024 -0.00024 2.08869 A16 1.70317 -0.00002 0.00000 -0.00076 -0.00076 1.70242 A17 2.02207 0.00001 0.00000 -0.00017 -0.00017 2.02189 A18 1.74112 0.00005 0.00000 0.00166 0.00166 1.74278 A19 1.56275 0.00005 0.00000 0.00149 0.00149 1.56424 A20 1.87475 -0.00001 0.00000 0.00057 0.00056 1.87531 A21 1.73974 -0.00006 0.00000 -0.00291 -0.00291 1.73683 A22 2.19893 -0.00004 0.00000 -0.00034 -0.00034 2.19859 A23 2.10229 -0.00011 0.00000 0.00004 0.00004 2.10233 A24 1.86671 0.00015 0.00000 0.00054 0.00054 1.86726 A25 1.87563 -0.00002 0.00000 -0.00059 -0.00060 1.87503 A26 1.56486 0.00002 0.00000 -0.00105 -0.00104 1.56382 A27 1.73516 0.00001 0.00000 0.00387 0.00388 1.73904 A28 2.19965 -0.00006 0.00000 -0.00053 -0.00053 2.19912 A29 1.86701 0.00011 0.00000 0.00003 0.00003 1.86703 A30 2.10176 -0.00005 0.00000 -0.00044 -0.00044 2.10132 A31 1.87296 -0.00005 0.00000 0.00029 0.00029 1.87325 A32 1.92409 -0.00002 0.00000 0.00007 0.00007 1.92417 A33 1.98102 0.00009 0.00000 -0.00001 -0.00002 1.98101 A34 1.85522 0.00001 0.00000 -0.00034 -0.00034 1.85488 A35 1.90518 -0.00001 0.00000 0.00011 0.00012 1.90529 A36 1.92044 -0.00002 0.00000 -0.00014 -0.00014 1.92030 A37 1.98158 -0.00017 0.00000 -0.00004 -0.00004 1.98154 A38 1.87308 0.00005 0.00000 -0.00034 -0.00034 1.87273 A39 1.92385 0.00007 0.00000 0.00007 0.00007 1.92392 A40 1.90508 0.00004 0.00000 -0.00007 -0.00006 1.90502 A41 1.92007 0.00008 0.00000 0.00020 0.00019 1.92026 A42 1.85523 -0.00005 0.00000 0.00019 0.00019 1.85542 A43 2.35353 -0.00004 0.00000 0.00007 0.00007 2.35360 A44 1.90404 -0.00027 0.00000 -0.00045 -0.00045 1.90359 A45 2.02561 0.00030 0.00000 0.00038 0.00038 2.02598 A46 2.35355 -0.00002 0.00000 0.00006 0.00006 2.35360 A47 1.90380 -0.00013 0.00000 -0.00042 -0.00042 1.90337 A48 2.02584 0.00015 0.00000 0.00037 0.00037 2.02620 A49 1.88302 0.00015 0.00000 0.00037 0.00036 1.88338 D1 0.00028 -0.00001 0.00000 -0.00045 -0.00045 -0.00017 D2 -2.97215 -0.00002 0.00000 -0.00063 -0.00063 -2.97278 D3 2.97201 0.00002 0.00000 0.00043 0.00042 2.97243 D4 -0.00043 0.00001 0.00000 0.00024 0.00024 -0.00018 D5 0.02229 0.00002 0.00000 0.00057 0.00057 0.02285 D6 1.77444 0.00001 0.00000 0.00157 0.00158 1.77602 D7 -2.71157 0.00004 0.00000 -0.00009 -0.00009 -2.71166 D8 -2.94877 0.00000 0.00000 -0.00031 -0.00031 -2.94908 D9 -1.19662 -0.00001 0.00000 0.00070 0.00070 -1.19592 D10 0.60056 0.00001 0.00000 -0.00097 -0.00097 0.59959 D11 2.94999 -0.00003 0.00000 -0.00095 -0.00096 2.94903 D12 1.19598 0.00001 0.00000 0.00075 0.00074 1.19673 D13 -0.60004 -0.00002 0.00000 -0.00024 -0.00024 -0.60028 D14 -0.02180 -0.00004 0.00000 -0.00111 -0.00111 -0.02291 D15 -1.77581 0.00000 0.00000 0.00060 0.00059 -1.77522 D16 2.71135 -0.00002 0.00000 -0.00039 -0.00039 2.71097 D17 1.04070 -0.00002 0.00000 -0.00643 -0.00643 1.03427 D18 -1.19222 0.00005 0.00000 -0.00530 -0.00530 -1.19752 D19 2.98230 0.00010 0.00000 -0.00502 -0.00502 2.97728 D20 -3.12555 -0.00009 0.00000 -0.00729 -0.00729 -3.13284 D21 0.92472 -0.00003 0.00000 -0.00616 -0.00616 0.91855 D22 -1.18395 0.00002 0.00000 -0.00588 -0.00588 -1.18983 D23 -1.06662 -0.00007 0.00000 -0.00697 -0.00697 -1.07359 D24 2.98365 0.00000 0.00000 -0.00585 -0.00585 2.97780 D25 0.87498 0.00004 0.00000 -0.00556 -0.00556 0.86942 D26 1.53203 -0.00001 0.00000 0.00229 0.00230 1.53432 D27 -2.73785 -0.00004 0.00000 0.00210 0.00210 -2.73575 D28 -0.57444 -0.00002 0.00000 0.00196 0.00196 -0.57249 D29 -1.22045 0.00003 0.00000 0.00210 0.00210 -1.21835 D30 0.79286 0.00000 0.00000 0.00190 0.00190 0.79476 D31 2.95627 0.00002 0.00000 0.00176 0.00176 2.95803 D32 -3.02585 0.00004 0.00000 0.00281 0.00281 -3.02304 D33 -1.01254 0.00001 0.00000 0.00261 0.00261 -1.00993 D34 1.15086 0.00004 0.00000 0.00247 0.00247 1.15333 D35 1.19941 0.00003 0.00000 -0.00592 -0.00592 1.19350 D36 -1.03169 0.00005 0.00000 -0.00627 -0.00627 -1.03796 D37 -2.97455 -0.00008 0.00000 -0.00586 -0.00586 -2.98041 D38 -0.91664 0.00002 0.00000 -0.00623 -0.00623 -0.92287 D39 3.13545 0.00004 0.00000 -0.00658 -0.00658 3.12886 D40 1.19258 -0.00010 0.00000 -0.00618 -0.00618 1.18641 D41 -2.97595 0.00000 0.00000 -0.00625 -0.00625 -2.98220 D42 1.07613 0.00002 0.00000 -0.00660 -0.00660 1.06953 D43 -0.86673 -0.00012 0.00000 -0.00619 -0.00620 -0.87293 D44 0.57453 -0.00004 0.00000 0.00119 0.00119 0.57572 D45 -1.53225 -0.00001 0.00000 0.00154 0.00154 -1.53072 D46 2.73767 -0.00002 0.00000 0.00147 0.00147 2.73913 D47 -2.95732 -0.00002 0.00000 0.00207 0.00207 -2.95524 D48 1.21909 0.00000 0.00000 0.00242 0.00242 1.22151 D49 -0.79418 0.00000 0.00000 0.00235 0.00235 -0.79183 D50 -1.15220 -0.00001 0.00000 0.00204 0.00205 -1.15016 D51 3.02420 0.00001 0.00000 0.00239 0.00239 3.02659 D52 1.01094 0.00001 0.00000 0.00232 0.00232 1.01326 D53 -0.00528 0.00006 0.00000 0.00719 0.00719 0.00190 D54 1.78851 0.00003 0.00000 0.00506 0.00506 1.79357 D55 -1.85505 0.00001 0.00000 0.00306 0.00306 -1.85199 D56 -1.79521 0.00001 0.00000 0.00492 0.00492 -1.79029 D57 -0.00142 -0.00001 0.00000 0.00279 0.00279 0.00137 D58 2.63820 -0.00004 0.00000 0.00079 0.00079 2.63899 D59 1.84915 0.00005 0.00000 0.00437 0.00437 1.85352 D60 -2.64024 0.00002 0.00000 0.00224 0.00224 -2.63800 D61 -0.00062 0.00000 0.00000 0.00024 0.00024 -0.00037 D62 -1.20713 0.00002 0.00000 0.00300 0.00300 -1.20413 D63 1.93821 0.00002 0.00000 0.00136 0.00135 1.93955 D64 0.45461 0.00002 0.00000 0.00300 0.00300 0.45761 D65 -2.68325 0.00002 0.00000 0.00136 0.00135 -2.68189 D66 3.12689 0.00001 0.00000 0.00337 0.00337 3.13026 D67 -0.01097 0.00001 0.00000 0.00172 0.00173 -0.00924 D68 1.20900 -0.00003 0.00000 -0.00353 -0.00352 1.20547 D69 -1.93640 -0.00002 0.00000 -0.00303 -0.00303 -1.93942 D70 -3.12578 -0.00002 0.00000 -0.00263 -0.00264 -3.12842 D71 0.01201 -0.00001 0.00000 -0.00214 -0.00214 0.00988 D72 -0.45234 -0.00004 0.00000 -0.00454 -0.00454 -0.45688 D73 2.68546 -0.00004 0.00000 -0.00404 -0.00404 2.68141 D74 -0.00006 -0.00001 0.00000 -0.00197 -0.00197 -0.00203 D75 2.08860 -0.00003 0.00000 -0.00248 -0.00248 2.08611 D76 -2.16525 -0.00003 0.00000 -0.00218 -0.00218 -2.16743 D77 -2.08827 0.00000 0.00000 -0.00242 -0.00242 -2.09068 D78 0.00039 -0.00002 0.00000 -0.00293 -0.00293 -0.00254 D79 2.02972 -0.00001 0.00000 -0.00262 -0.00262 2.02710 D80 2.16533 0.00001 0.00000 -0.00200 -0.00200 2.16333 D81 -2.02920 -0.00001 0.00000 -0.00251 -0.00251 -2.03170 D82 0.00014 -0.00001 0.00000 -0.00220 -0.00220 -0.00207 D83 -0.01887 0.00002 0.00000 0.00321 0.00321 -0.01566 D84 3.11973 0.00002 0.00000 0.00360 0.00360 3.12333 D85 0.01848 -0.00001 0.00000 -0.00306 -0.00306 0.01542 D86 -3.12016 -0.00001 0.00000 -0.00436 -0.00436 -3.12452 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.017029 0.001800 NO RMS Displacement 0.003847 0.001200 NO Predicted change in Energy=-2.837823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162854 0.610338 -0.577366 2 1 0 1.565647 1.113615 -1.468085 3 6 0 1.044797 -0.781079 -0.544785 4 1 0 1.353387 -1.385957 -1.409537 5 6 0 0.572750 1.344394 0.450932 6 1 0 0.482531 2.440305 0.374943 7 6 0 0.343738 -1.356130 0.514398 8 1 0 0.069459 -2.423422 0.489916 9 6 0 -1.553932 -0.558546 -0.172909 10 1 0 -1.512868 -1.225326 -1.037437 11 6 0 -1.435718 0.846225 -0.204066 12 1 0 -1.288251 1.458643 -1.096766 13 6 0 0.534755 0.783405 1.830565 14 1 0 1.491096 1.086345 2.342320 15 1 0 -0.299871 1.253415 2.418752 16 6 0 0.407735 -0.732859 1.865966 17 1 0 1.303787 -1.166445 2.392610 18 1 0 -0.489904 -1.029784 2.473860 19 6 0 -2.212432 1.373313 0.950901 20 6 0 -2.403053 -0.897487 1.001524 21 8 0 -2.457320 2.486458 1.387433 22 8 0 -2.827221 -1.934055 1.486579 23 8 0 -2.770934 0.292142 1.662073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099504 0.000000 3 C 1.396796 2.171090 0.000000 4 H 2.171175 2.509251 1.099500 0.000000 5 C 1.394439 2.172955 2.394142 3.394931 0.000000 6 H 2.172214 2.515949 3.396963 4.310805 1.102241 7 C 2.393721 3.394546 1.394287 2.172972 2.710961 8 H 3.396808 4.310798 2.172368 2.516491 3.801482 9 C 2.985097 3.769002 2.634617 3.265940 2.921153 10 H 3.277319 3.890162 2.642293 2.894768 3.628844 11 C 2.635825 3.267634 2.986162 3.770265 2.170516 12 H 2.645244 2.898560 3.280876 3.894589 2.423169 13 C 2.494512 3.471724 2.889643 3.984287 1.489811 14 H 2.976389 3.811232 3.467252 4.495295 2.118324 15 H 3.395562 4.313607 3.837949 4.935113 2.154544 16 C 2.888643 3.983230 2.493972 3.471270 2.518835 17 H 3.463753 4.491349 2.973866 3.808802 3.257122 18 H 3.838176 4.935421 3.395494 4.313392 3.295177 19 C 3.782895 4.493642 4.181868 5.089234 2.829849 20 C 4.181163 5.088622 3.780515 4.490285 3.766242 21 O 4.526138 5.120834 5.164793 6.110656 3.370855 22 O 5.162801 6.108651 4.521982 5.115211 4.835348 23 O 4.537734 5.410974 4.536720 5.409327 3.708681 6 7 8 9 10 6 H 0.000000 7 C 3.801531 0.000000 8 H 4.882591 1.102244 0.000000 9 C 3.666119 2.170181 2.559785 0.000000 10 H 4.406051 2.423281 2.504396 1.092561 0.000000 11 C 2.560473 2.921134 3.665755 1.410080 2.234230 12 H 2.503049 3.630728 4.408102 2.234536 2.694005 13 C 2.206101 2.519205 3.506791 3.190197 4.056254 14 H 2.592486 3.259358 4.215557 4.278346 5.078423 15 H 2.489582 3.294014 4.168447 3.401850 4.422755 16 C 3.506810 1.489731 2.205890 2.834702 3.515820 17 H 4.213561 2.117866 2.593030 3.888186 4.438721 18 H 4.170444 2.154287 2.488202 2.891299 3.662499 19 C 2.955169 3.764891 4.453620 2.329946 3.346013 20 C 4.456462 2.827102 2.950176 1.488348 2.248837 21 O 3.109660 4.834625 5.594378 3.538760 4.533136 22 O 5.596894 3.366618 3.102188 2.503436 2.932657 23 O 4.105648 3.706095 4.100740 2.360492 3.342572 11 12 13 14 15 11 C 0.000000 12 H 1.092574 0.000000 13 C 2.833096 3.514052 0.000000 14 H 3.886898 4.437419 1.126168 0.000000 15 H 2.887062 3.657579 1.124044 1.800365 0.000000 16 C 3.190118 4.056702 1.521986 2.170274 2.179808 17 H 4.277669 5.077942 2.170074 2.261124 2.903124 18 H 3.403712 4.424816 2.179773 2.901667 2.291757 19 C 1.488306 2.248185 2.944290 3.966676 2.413888 20 C 2.330174 3.346185 3.484741 4.571403 3.325401 21 O 2.503378 2.931616 3.471206 4.296756 2.690465 22 O 3.538999 4.533487 4.336565 5.338818 4.173298 23 O 2.360568 3.342195 3.346238 4.388439 2.757311 16 17 18 19 20 16 C 0.000000 17 H 1.126171 0.000000 18 H 1.124035 1.800724 0.000000 19 C 3.484046 4.570853 3.325866 0.000000 20 C 2.945317 3.968391 2.417729 2.279349 0.000000 21 O 4.336073 5.338540 4.173129 1.220500 3.406310 22 O 3.471562 4.298296 2.693600 3.406406 1.220521 23 O 3.346062 4.389136 2.758547 1.409476 1.409566 21 22 23 21 O 0.000000 22 O 4.437070 0.000000 23 O 2.233563 2.233812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.307191 -0.697487 -0.663605 2 1 0 -2.915984 -1.252751 -1.391590 3 6 0 -2.306392 0.699308 -0.662555 4 1 0 -2.914374 1.256498 -1.389740 5 6 0 -1.371207 -1.355990 0.133119 6 1 0 -1.213289 -2.441840 0.028585 7 6 0 -1.369700 1.354969 0.135414 8 1 0 -1.209788 2.440748 0.033169 9 6 0 0.291594 0.704795 -1.100330 10 1 0 -0.067875 1.346185 -1.908471 11 6 0 0.292241 -0.705285 -1.100033 12 1 0 -0.065398 -1.347819 -1.908093 13 6 0 -0.965128 -0.762982 1.438102 14 1 0 -1.690783 -1.133820 2.215379 15 1 0 0.046261 -1.147728 1.742302 16 6 0 -0.965835 0.759003 1.439644 17 1 0 -1.693874 1.127302 2.215903 18 1 0 0.044571 1.144024 1.746715 19 6 0 1.425725 -1.139051 -0.238572 20 6 0 1.424310 1.140297 -0.238662 21 8 0 1.887497 -2.217546 0.097935 22 8 0 1.883808 2.219522 0.098689 23 8 0 2.077448 0.000992 0.273463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202170 0.8809220 0.6754942 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5720008499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001311 0.000060 0.000395 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504192060309E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9989 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 -0.000059245 0.000061452 0.000015765 2 1 0.000013523 0.000000697 0.000017347 3 6 0.000006174 0.000086793 -0.000093810 4 1 0.000011601 0.000003717 0.000014207 5 6 0.000057636 -0.000064084 -0.000005741 6 1 -0.000009216 -0.000003944 -0.000001003 7 6 0.000035507 -0.000069411 0.000054623 8 1 0.000005031 -0.000010395 -0.000023795 9 6 -0.000027452 0.000004663 0.000122898 10 1 -0.000058811 -0.000024950 0.000021534 11 6 -0.000060954 0.000012072 0.000065574 12 1 0.000004952 -0.000018283 -0.000006406 13 6 0.000006971 0.000062036 -0.000054511 14 1 0.000000775 -0.000008975 -0.000018163 15 1 0.000028170 0.000006591 0.000008035 16 6 -0.000046437 -0.000052310 0.000071862 17 1 -0.000018331 -0.000015218 0.000024351 18 1 0.000012858 0.000003740 0.000011724 19 6 0.000025558 0.000087202 -0.000122576 20 6 0.000075610 -0.000054968 -0.000095678 21 8 0.000008370 0.000139842 0.000010610 22 8 -0.000025271 -0.000048761 -0.000023796 23 8 0.000012983 -0.000097507 0.000006949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139842 RMS 0.000048899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140764 RMS 0.000031146 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 12 21 22 23 26 28 29 30 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 --- -0.09455 -0.00324 0.00378 0.00760 0.00866 Eigenvalues --- 0.01069 0.01150 0.01492 0.01782 0.02136 Eigenvalues --- 0.02270 0.02724 0.02913 0.03101 0.03283 Eigenvalues --- 0.03434 0.03569 0.03620 0.03793 0.03924 Eigenvalues --- 0.04033 0.04156 0.04279 0.04782 0.05600 Eigenvalues --- 0.06322 0.06406 0.06655 0.07332 0.08142 Eigenvalues --- 0.08836 0.09556 0.09944 0.10244 0.10783 Eigenvalues --- 0.11612 0.13451 0.14634 0.16296 0.21279 Eigenvalues --- 0.26474 0.29718 0.31239 0.31466 0.34213 Eigenvalues --- 0.36100 0.37381 0.38991 0.39265 0.39900 Eigenvalues --- 0.40109 0.40221 0.40576 0.40670 0.40838 Eigenvalues --- 0.42671 0.44780 0.45193 0.48226 0.52122 Eigenvalues --- 0.65932 0.95495 0.96325 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.60855 -0.59307 0.13825 -0.13416 0.12180 D7 D16 D65 D13 D28 1 0.11307 -0.11266 0.10885 -0.10556 -0.10010 RFO step: Lambda0=4.119038610D-09 Lambda=-3.24208450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07037275 RMS(Int)= 0.00262341 Iteration 2 RMS(Cart)= 0.00322369 RMS(Int)= 0.00051748 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00051747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 -0.00001 0.00000 -0.00095 -0.00095 2.07681 R2 2.63956 -0.00002 0.00000 -0.00069 -0.00025 2.63932 R3 2.63511 -0.00008 0.00000 0.00165 0.00178 2.63689 R4 2.07775 -0.00001 0.00000 -0.00054 -0.00054 2.07721 R5 2.63482 0.00009 0.00000 0.01016 0.01044 2.64526 R6 2.08293 0.00000 0.00000 0.00059 0.00059 2.08352 R7 4.10168 0.00002 0.00000 -0.04292 -0.04306 4.05862 R8 2.81534 -0.00002 0.00000 0.00131 0.00107 2.81641 R9 2.08294 0.00001 0.00000 -0.00008 -0.00008 2.08286 R10 4.10105 0.00003 0.00000 0.04033 0.04040 4.14145 R11 2.81518 0.00006 0.00000 -0.00185 -0.00188 2.81330 R12 2.06464 0.00000 0.00000 0.00007 0.00007 2.06472 R13 2.66466 0.00006 0.00000 0.00792 0.00756 2.67223 R14 2.81257 -0.00014 0.00000 -0.01674 -0.01688 2.79569 R15 2.06467 0.00000 0.00000 0.00263 0.00263 2.06730 R16 2.81249 -0.00007 0.00000 -0.00138 -0.00138 2.81111 R17 2.12815 -0.00001 0.00000 0.00125 0.00125 2.12939 R18 2.12414 -0.00001 0.00000 -0.00276 -0.00276 2.12138 R19 2.87614 0.00007 0.00000 0.00482 0.00449 2.88063 R20 2.12816 0.00000 0.00000 -0.00073 -0.00073 2.12743 R21 2.12412 0.00000 0.00000 0.00031 0.00031 2.12443 R22 2.30641 0.00013 0.00000 0.00343 0.00343 2.30984 R23 2.66352 0.00014 0.00000 0.01464 0.01488 2.67840 R24 2.30645 0.00004 0.00000 0.00144 0.00144 2.30789 R25 2.66369 0.00005 0.00000 0.01211 0.01225 2.67595 A1 2.10114 0.00000 0.00000 0.00397 0.00442 2.10555 A2 2.10769 -0.00001 0.00000 0.00302 0.00339 2.11108 A3 2.06170 0.00002 0.00000 -0.00642 -0.00722 2.05447 A4 2.10128 0.00000 0.00000 0.00118 0.00152 2.10280 A5 2.06129 0.00000 0.00000 0.00520 0.00457 2.06586 A6 2.10795 0.00000 0.00000 -0.00699 -0.00667 2.10128 A7 2.10272 -0.00002 0.00000 0.01343 0.01360 2.11632 A8 1.61905 0.00000 0.00000 0.01158 0.01192 1.63097 A9 2.08916 0.00002 0.00000 -0.02113 -0.02220 2.06696 A10 1.70283 -0.00001 0.00000 -0.01846 -0.01812 1.68471 A11 2.02210 0.00000 0.00000 -0.00321 -0.00270 2.01941 A12 1.74105 0.00001 0.00000 0.03504 0.03472 1.77576 A13 2.10319 0.00000 0.00000 -0.00509 -0.00487 2.09833 A14 1.61832 -0.00002 0.00000 -0.01595 -0.01580 1.60252 A15 2.08869 0.00000 0.00000 0.01029 0.00953 2.09822 A16 1.70242 0.00000 0.00000 0.00567 0.00594 1.70836 A17 2.02189 0.00001 0.00000 0.00163 0.00202 2.02391 A18 1.74278 0.00001 0.00000 -0.00691 -0.00734 1.73544 A19 1.56424 0.00002 0.00000 0.01060 0.01101 1.57525 A20 1.87531 0.00000 0.00000 -0.01926 -0.02025 1.85506 A21 1.73683 -0.00001 0.00000 0.00884 0.00968 1.74651 A22 2.19859 -0.00001 0.00000 0.00760 0.00791 2.20650 A23 2.10233 -0.00005 0.00000 -0.01548 -0.01556 2.08677 A24 1.86726 0.00005 0.00000 0.00677 0.00655 1.87380 A25 1.87503 -0.00001 0.00000 0.01786 0.01690 1.89193 A26 1.56382 0.00000 0.00000 -0.00123 -0.00078 1.56304 A27 1.73904 0.00000 0.00000 0.00756 0.00791 1.74695 A28 2.19912 -0.00001 0.00000 -0.00599 -0.00594 2.19318 A29 1.86703 0.00004 0.00000 0.00291 0.00257 1.86960 A30 2.10132 -0.00002 0.00000 -0.00925 -0.00922 2.09210 A31 1.87325 -0.00002 0.00000 -0.01615 -0.01535 1.85790 A32 1.92417 -0.00001 0.00000 0.00836 0.00936 1.93352 A33 1.98101 0.00003 0.00000 0.00357 0.00042 1.98143 A34 1.85488 0.00000 0.00000 0.00794 0.00755 1.86243 A35 1.90529 -0.00001 0.00000 -0.00989 -0.00885 1.89644 A36 1.92030 -0.00001 0.00000 0.00568 0.00632 1.92662 A37 1.98154 -0.00006 0.00000 -0.00443 -0.00703 1.97451 A38 1.87273 0.00002 0.00000 0.01203 0.01281 1.88555 A39 1.92392 0.00003 0.00000 0.00649 0.00729 1.93121 A40 1.90502 0.00001 0.00000 0.00579 0.00682 1.91184 A41 1.92026 0.00002 0.00000 -0.00258 -0.00204 1.91822 A42 1.85542 -0.00002 0.00000 -0.01792 -0.01832 1.83709 A43 2.35360 -0.00002 0.00000 -0.00569 -0.00565 2.34796 A44 1.90359 -0.00009 0.00000 -0.00961 -0.00990 1.89369 A45 2.02598 0.00011 0.00000 0.01537 0.01540 2.04138 A46 2.35360 -0.00001 0.00000 -0.00082 -0.00073 2.35287 A47 1.90337 -0.00004 0.00000 -0.00478 -0.00537 1.89800 A48 2.02620 0.00006 0.00000 0.00554 0.00563 2.03184 A49 1.88338 0.00005 0.00000 0.00447 0.00435 1.88773 D1 -0.00017 0.00000 0.00000 0.01128 0.01123 0.01106 D2 -2.97278 -0.00001 0.00000 0.01603 0.01573 -2.95705 D3 2.97243 0.00001 0.00000 0.01534 0.01546 2.98789 D4 -0.00018 0.00000 0.00000 0.02008 0.01995 0.01977 D5 0.02285 0.00001 0.00000 0.00430 0.00402 0.02687 D6 1.77602 0.00000 0.00000 -0.00817 -0.00775 1.76827 D7 -2.71166 0.00001 0.00000 0.03576 0.03520 -2.67646 D8 -2.94908 0.00000 0.00000 0.00013 -0.00032 -2.94940 D9 -1.19592 -0.00001 0.00000 -0.01233 -0.01208 -1.20800 D10 0.59959 0.00000 0.00000 0.03160 0.03086 0.63045 D11 2.94903 -0.00001 0.00000 -0.01180 -0.01137 2.93766 D12 1.19673 0.00001 0.00000 -0.00795 -0.00807 1.18865 D13 -0.60028 0.00000 0.00000 0.00775 0.00834 -0.59194 D14 -0.02291 -0.00002 0.00000 -0.00787 -0.00771 -0.03062 D15 -1.77522 0.00000 0.00000 -0.00402 -0.00441 -1.77962 D16 2.71097 0.00000 0.00000 0.01168 0.01201 2.72298 D17 1.03427 0.00001 0.00000 -0.04780 -0.04789 0.98638 D18 -1.19752 0.00003 0.00000 -0.04509 -0.04525 -1.24277 D19 2.97728 0.00005 0.00000 -0.03613 -0.03644 2.94084 D20 -3.13284 -0.00001 0.00000 -0.03453 -0.03446 3.11589 D21 0.91855 0.00001 0.00000 -0.03181 -0.03182 0.88674 D22 -1.18983 0.00003 0.00000 -0.02286 -0.02301 -1.21284 D23 -1.07359 -0.00001 0.00000 -0.03430 -0.03400 -1.10759 D24 2.97780 0.00001 0.00000 -0.03159 -0.03136 2.94644 D25 0.86942 0.00003 0.00000 -0.02263 -0.02255 0.84687 D26 1.53432 -0.00001 0.00000 -0.14048 -0.14029 1.39403 D27 -2.73575 -0.00002 0.00000 -0.13569 -0.13511 -2.87086 D28 -0.57249 -0.00001 0.00000 -0.11912 -0.11909 -0.69157 D29 -1.21835 0.00000 0.00000 -0.11445 -0.11484 -1.33319 D30 0.79476 -0.00001 0.00000 -0.10966 -0.10966 0.68510 D31 2.95803 0.00000 0.00000 -0.09309 -0.09364 2.86439 D32 -3.02304 0.00000 0.00000 -0.11119 -0.11191 -3.13495 D33 -1.00993 -0.00001 0.00000 -0.10641 -0.10673 -1.11666 D34 1.15333 0.00000 0.00000 -0.08983 -0.09071 1.06263 D35 1.19350 0.00002 0.00000 -0.04332 -0.04303 1.15047 D36 -1.03796 0.00002 0.00000 -0.05111 -0.05095 -1.08891 D37 -2.98041 -0.00002 0.00000 -0.05623 -0.05572 -3.03614 D38 -0.92287 0.00002 0.00000 -0.03598 -0.03596 -0.95883 D39 3.12886 0.00003 0.00000 -0.04377 -0.04389 3.08497 D40 1.18641 -0.00002 0.00000 -0.04889 -0.04866 1.13775 D41 -2.98220 0.00001 0.00000 -0.03751 -0.03785 -3.02006 D42 1.06953 0.00002 0.00000 -0.04531 -0.04578 1.02375 D43 -0.87293 -0.00003 0.00000 -0.05043 -0.05055 -0.92348 D44 0.57572 -0.00003 0.00000 -0.09650 -0.09620 0.47952 D45 -1.53072 -0.00002 0.00000 -0.10933 -0.10925 -1.63996 D46 2.73913 -0.00002 0.00000 -0.09815 -0.09846 2.64067 D47 -2.95524 -0.00002 0.00000 -0.07948 -0.07895 -3.03419 D48 1.22151 -0.00001 0.00000 -0.09232 -0.09200 1.12950 D49 -0.79183 -0.00001 0.00000 -0.08113 -0.08121 -0.87304 D50 -1.15016 -0.00001 0.00000 -0.07621 -0.07550 -1.22566 D51 3.02659 0.00000 0.00000 -0.08905 -0.08855 2.93804 D52 1.01326 0.00000 0.00000 -0.07786 -0.07776 0.93549 D53 0.00190 0.00001 0.00000 0.06277 0.06280 0.06470 D54 1.79357 0.00000 0.00000 0.07279 0.07258 1.86615 D55 -1.85199 -0.00001 0.00000 0.04574 0.04570 -1.80629 D56 -1.79029 -0.00001 0.00000 0.06069 0.06099 -1.72930 D57 0.00137 -0.00002 0.00000 0.07071 0.07077 0.07214 D58 2.63899 -0.00002 0.00000 0.04366 0.04389 2.68289 D59 1.85352 0.00002 0.00000 0.06766 0.06801 1.92154 D60 -2.63800 0.00001 0.00000 0.07768 0.07780 -2.56021 D61 -0.00037 0.00000 0.00000 0.05063 0.05091 0.05054 D62 -1.20413 -0.00001 0.00000 -0.10066 -0.10122 -1.30534 D63 1.93955 0.00000 0.00000 -0.06739 -0.06794 1.87161 D64 0.45761 -0.00001 0.00000 -0.08622 -0.08605 0.37156 D65 -2.68189 0.00000 0.00000 -0.05295 -0.05278 -2.73467 D66 3.13026 -0.00002 0.00000 -0.08524 -0.08499 3.04527 D67 -0.00924 -0.00001 0.00000 -0.05197 -0.05172 -0.06096 D68 1.20547 -0.00001 0.00000 -0.08038 -0.07968 1.12579 D69 -1.93942 0.00000 0.00000 -0.05700 -0.05603 -1.99545 D70 -3.12842 0.00000 0.00000 -0.05706 -0.05723 3.09754 D71 0.00988 0.00000 0.00000 -0.03368 -0.03358 -0.02371 D72 -0.45688 0.00000 0.00000 -0.08143 -0.08140 -0.53828 D73 2.68141 0.00000 0.00000 -0.05805 -0.05775 2.62367 D74 -0.00203 0.00001 0.00000 0.14032 0.14023 0.13820 D75 2.08611 0.00000 0.00000 0.15675 0.15669 2.24281 D76 -2.16743 -0.00001 0.00000 0.13702 0.13737 -2.03006 D77 -2.09068 0.00001 0.00000 0.16540 0.16540 -1.92528 D78 -0.00254 0.00000 0.00000 0.18183 0.18186 0.17933 D79 2.02710 0.00000 0.00000 0.16211 0.16254 2.18964 D80 2.16333 0.00002 0.00000 0.15831 0.15785 2.32119 D81 -2.03170 0.00001 0.00000 0.17475 0.17432 -1.85739 D82 -0.00207 0.00000 0.00000 0.15502 0.15500 0.15293 D83 -0.01566 -0.00001 0.00000 0.00098 0.00121 -0.01444 D84 3.12333 0.00000 0.00000 0.01940 0.02009 -3.13976 D85 0.01542 0.00001 0.00000 0.03076 0.03050 0.04591 D86 -3.12452 0.00002 0.00000 0.05703 0.05686 -3.06767 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.317753 0.001800 NO RMS Displacement 0.070404 0.001200 NO Predicted change in Energy=-9.528409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147343 0.611954 -0.593338 2 1 0 1.531972 1.101266 -1.499118 3 6 0 1.054460 -0.779739 -0.520964 4 1 0 1.375093 -1.404690 -1.366482 5 6 0 0.554848 1.355824 0.427785 6 1 0 0.433888 2.448467 0.343382 7 6 0 0.355725 -1.344695 0.552382 8 1 0 0.096734 -2.415998 0.543513 9 6 0 -1.553843 -0.567709 -0.191112 10 1 0 -1.482408 -1.216710 -1.067166 11 6 0 -1.440254 0.841751 -0.178870 12 1 0 -1.327669 1.480174 -1.060064 13 6 0 0.598429 0.815631 1.816135 14 1 0 1.624152 1.051887 2.218398 15 1 0 -0.137391 1.349653 2.474608 16 6 0 0.380873 -0.691326 1.889845 17 1 0 1.207292 -1.162057 2.492204 18 1 0 -0.563254 -0.914426 2.457887 19 6 0 -2.205398 1.332532 0.998660 20 6 0 -2.441856 -0.948767 0.929112 21 8 0 -2.403617 2.432060 1.494439 22 8 0 -2.935319 -1.995883 1.318432 23 8 0 -2.788771 0.218306 1.652152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099001 0.000000 3 C 1.396665 2.173243 0.000000 4 H 2.171745 2.514363 1.099214 0.000000 5 C 1.395380 2.175437 2.389637 3.393028 0.000000 6 H 2.181568 2.532892 3.399046 4.319297 1.102553 7 C 2.401626 3.402196 1.399814 2.173649 2.710715 8 H 3.400691 4.313166 2.174326 2.510982 3.801303 9 C 2.974860 3.744144 2.637613 3.265073 2.920546 10 H 3.237918 3.827021 2.631536 2.879278 3.605998 11 C 2.630636 3.262596 2.994972 3.792506 2.147727 12 H 2.664080 2.917857 3.327518 3.965004 2.402712 13 C 2.479587 3.456009 2.866218 3.957536 1.490377 14 H 2.885610 3.718986 3.344174 4.352949 2.107625 15 H 3.406910 4.317287 3.863712 4.962660 2.160722 16 C 2.907269 4.002935 2.504703 3.478654 2.521648 17 H 3.559673 4.599859 3.041168 3.869946 3.320728 18 H 3.816537 4.910283 3.392447 4.315479 3.244303 19 C 3.780815 4.501146 4.171046 5.089814 2.818759 20 C 4.199530 5.088246 3.788868 4.477357 3.813490 21 O 4.503434 5.120670 5.131842 6.097883 3.323936 22 O 5.208052 6.122713 4.558588 5.112526 4.920209 23 O 4.548645 5.420234 4.526472 5.392961 3.738022 6 7 8 9 10 6 H 0.000000 7 C 3.799719 0.000000 8 H 4.880240 1.102200 0.000000 9 C 3.651585 2.191561 2.584618 0.000000 10 H 4.369823 2.453171 2.554656 1.092600 0.000000 11 C 2.523230 2.922468 3.673840 1.414083 2.242345 12 H 2.451598 3.662469 4.447532 2.236080 2.701329 13 C 2.205046 2.514555 3.509230 3.251914 4.095573 14 H 2.623518 3.182470 4.143002 4.304471 5.058871 15 H 2.464929 3.346286 4.238404 3.576126 4.575965 16 C 3.500379 1.488734 2.206318 2.844079 3.534368 17 H 4.272174 2.126365 2.569650 3.895805 4.461679 18 H 4.095665 2.158843 2.520939 2.849329 3.655437 19 C 2.939478 3.731764 4.422493 2.334737 3.359908 20 C 4.489341 2.850464 2.957345 1.479417 2.231022 21 O 3.062130 4.771302 5.537119 3.544265 4.552359 22 O 5.661671 3.441199 3.157585 2.495372 2.899851 23 O 4.131831 3.679717 4.061376 2.353824 3.340739 11 12 13 14 15 11 C 0.000000 12 H 1.093966 0.000000 13 C 2.852534 3.524768 0.000000 14 H 3.896361 4.432266 1.126827 0.000000 15 H 2.999393 3.731984 1.122585 1.804810 0.000000 16 C 3.153793 4.041842 1.524363 2.166213 2.185438 17 H 4.261382 5.101570 2.176932 2.269425 2.849065 18 H 3.287214 4.323704 2.180470 2.951014 2.303843 19 C 1.487578 2.242889 2.965957 4.028893 2.540742 20 C 2.331692 3.331365 3.625361 4.711400 3.603034 21 O 2.501423 2.930740 3.424706 4.318787 2.695945 22 O 3.539675 4.508298 4.543093 5.557662 4.511957 23 O 2.357928 3.329151 3.443372 4.526519 2.997699 16 17 18 19 20 16 C 0.000000 17 H 1.125785 0.000000 18 H 1.124198 1.788108 0.000000 19 C 3.402795 4.483314 3.142420 0.000000 20 C 2.992838 3.975553 2.422288 2.294575 0.000000 21 O 4.203007 5.191520 3.938799 1.222314 3.427981 22 O 3.609087 4.385685 2.845101 3.422482 1.221280 23 O 3.306141 4.310406 2.623969 1.417348 1.416049 21 22 23 21 O 0.000000 22 O 4.463224 0.000000 23 O 2.252538 2.243986 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.335758 -0.479150 -0.756940 2 1 0 -2.959401 -0.914613 -1.550190 3 6 0 -2.239911 0.906088 -0.606597 4 1 0 -2.796082 1.579227 -1.274302 5 6 0 -1.467573 -1.274727 -0.008343 6 1 0 -1.365038 -2.354174 -0.208097 7 6 0 -1.268044 1.414997 0.262865 8 1 0 -1.033225 2.491893 0.263360 9 6 0 0.355229 0.754065 -1.052845 10 1 0 0.028738 1.461275 -1.819025 11 6 0 0.264027 -0.655577 -1.117822 12 1 0 -0.090494 -1.232804 -1.976825 13 6 0 -1.116003 -0.836550 1.372101 14 1 0 -1.980582 -1.133356 2.031000 15 1 0 -0.216781 -1.392509 1.749601 16 6 0 -0.901509 0.667467 1.497037 17 1 0 -1.524789 1.067557 2.344882 18 1 0 0.163701 0.879386 1.787276 19 6 0 1.339969 -1.204501 -0.249537 20 6 0 1.523691 1.082310 -0.206897 21 8 0 1.683191 -2.329724 0.082312 22 8 0 2.097687 2.114153 0.105120 23 8 0 2.075277 -0.121729 0.294340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2142758 0.8752598 0.6711003 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7914592439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998976 -0.027354 0.005176 0.035669 Ang= -5.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493082491744E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 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 0.000098007 -0.003135269 -0.001260319 2 1 0.000005891 -0.000127755 -0.000184542 3 6 -0.002228911 -0.000777234 0.003335658 4 1 0.000152313 0.000021843 -0.000108346 5 6 -0.002518252 0.000929268 0.001873677 6 1 0.001047358 -0.000190802 -0.000572317 7 6 -0.000260839 0.002722975 -0.004539986 8 1 -0.000168370 0.000269086 -0.000123734 9 6 0.004450020 0.001406366 -0.002846098 10 1 0.000830417 0.001018805 -0.000713399 11 6 0.002021463 -0.000948458 -0.001208547 12 1 0.000310023 -0.000619420 -0.000062622 13 6 0.000887250 -0.001925698 0.000840669 14 1 -0.000332302 0.000538333 0.001028776 15 1 -0.001053686 -0.000464218 -0.000833555 16 6 -0.000718819 0.001801589 0.000140954 17 1 0.001126720 0.000626067 -0.001028761 18 1 -0.000917966 -0.000085194 -0.001010142 19 6 -0.001113320 -0.004983116 0.004424706 20 6 -0.003307997 0.004423680 0.005073221 21 8 -0.001066769 -0.006548073 -0.001168049 22 8 0.001582447 0.002841450 0.001172117 23 8 0.001175324 0.003205774 -0.002229361 ------------------------------------------------------------------- Cartesian Forces: Max 0.006548073 RMS 0.002087085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007683604 RMS 0.001445824 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 14 16 22 29 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 --- -0.09513 -0.00221 0.00201 0.00768 0.00897 Eigenvalues --- 0.01057 0.01129 0.01488 0.01820 0.02132 Eigenvalues --- 0.02262 0.02717 0.02908 0.03100 0.03301 Eigenvalues --- 0.03428 0.03554 0.03606 0.03789 0.03922 Eigenvalues --- 0.04043 0.04142 0.04297 0.04769 0.05554 Eigenvalues --- 0.06321 0.06417 0.06646 0.07325 0.08050 Eigenvalues --- 0.08820 0.09568 0.09946 0.10232 0.10661 Eigenvalues --- 0.11601 0.13344 0.14614 0.16026 0.21260 Eigenvalues --- 0.26678 0.29682 0.31015 0.31528 0.34266 Eigenvalues --- 0.36073 0.37297 0.38921 0.39278 0.39898 Eigenvalues --- 0.40106 0.40220 0.40582 0.40666 0.40850 Eigenvalues --- 0.42627 0.44703 0.45230 0.48023 0.52160 Eigenvalues --- 0.65751 0.95578 0.96348 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61766 -0.58578 0.13848 -0.13532 0.12308 D7 D16 D65 D28 D13 1 0.11236 -0.11080 0.10829 -0.10522 -0.10102 RFO step: Lambda0=6.020628624D-05 Lambda=-2.53213582D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10451855 RMS(Int)= 0.00428715 Iteration 2 RMS(Cart)= 0.00564500 RMS(Int)= 0.00153276 Iteration 3 RMS(Cart)= 0.00001418 RMS(Int)= 0.00153273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07681 0.00010 0.00000 0.00051 0.00051 2.07732 R2 2.63932 -0.00101 0.00000 -0.00038 -0.00091 2.63840 R3 2.63689 0.00213 0.00000 -0.00261 -0.00249 2.63439 R4 2.07721 0.00012 0.00000 0.00207 0.00207 2.07929 R5 2.64526 -0.00405 0.00000 -0.02595 -0.02656 2.61871 R6 2.08352 -0.00026 0.00000 -0.00096 -0.00096 2.08256 R7 4.05862 -0.00190 0.00000 -0.00397 -0.00334 4.05528 R8 2.81641 -0.00042 0.00000 0.00217 0.00321 2.81961 R9 2.08286 -0.00022 0.00000 -0.00006 -0.00006 2.08280 R10 4.14145 -0.00364 0.00000 0.01956 0.01860 4.16005 R11 2.81330 -0.00095 0.00000 -0.00059 -0.00074 2.81256 R12 2.06472 0.00002 0.00000 -0.00133 -0.00133 2.06338 R13 2.67223 -0.00522 0.00000 -0.01531 -0.01596 2.65627 R14 2.79569 0.00453 0.00000 0.03262 0.03241 2.82810 R15 2.06730 -0.00028 0.00000 -0.00248 -0.00248 2.06481 R16 2.81111 0.00106 0.00000 0.00488 0.00503 2.81614 R17 2.12939 0.00018 0.00000 -0.00088 -0.00088 2.12852 R18 2.12138 -0.00002 0.00000 0.00258 0.00258 2.12396 R19 2.88063 -0.00291 0.00000 -0.00696 -0.00590 2.87473 R20 2.12743 0.00001 0.00000 -0.00030 -0.00030 2.12713 R21 2.12443 0.00028 0.00000 0.00211 0.00211 2.12654 R22 2.30984 -0.00619 0.00000 -0.00910 -0.00910 2.30074 R23 2.67840 -0.00768 0.00000 -0.04303 -0.04283 2.63557 R24 2.30789 -0.00270 0.00000 -0.00510 -0.00510 2.30278 R25 2.67595 -0.00479 0.00000 -0.02271 -0.02274 2.65321 A1 2.10555 0.00003 0.00000 -0.00273 -0.00281 2.10275 A2 2.11108 0.00046 0.00000 0.00367 0.00386 2.11494 A3 2.05447 -0.00051 0.00000 -0.00182 -0.00213 2.05235 A4 2.10280 -0.00012 0.00000 -0.00974 -0.00954 2.09326 A5 2.06586 0.00001 0.00000 0.00856 0.00738 2.07324 A6 2.10128 0.00011 0.00000 0.00558 0.00600 2.10728 A7 2.11632 0.00017 0.00000 0.00524 0.00466 2.12098 A8 1.63097 -0.00034 0.00000 -0.03165 -0.03197 1.59900 A9 2.06696 0.00014 0.00000 0.00791 0.00831 2.07527 A10 1.68471 0.00062 0.00000 0.00532 0.00758 1.69229 A11 2.01941 -0.00013 0.00000 -0.00344 -0.00335 2.01606 A12 1.77576 -0.00071 0.00000 0.00440 0.00197 1.77773 A13 2.09833 -0.00017 0.00000 -0.00860 -0.00958 2.08875 A14 1.60252 0.00080 0.00000 0.04523 0.04482 1.64733 A15 2.09822 0.00064 0.00000 0.02469 0.02550 2.12372 A16 1.70836 0.00024 0.00000 0.00638 0.00869 1.71704 A17 2.02391 -0.00035 0.00000 -0.00174 -0.00214 2.02177 A18 1.73544 -0.00137 0.00000 -0.09126 -0.09370 1.64175 A19 1.57525 -0.00070 0.00000 -0.05169 -0.04998 1.52527 A20 1.85506 0.00077 0.00000 -0.00609 -0.01298 1.84207 A21 1.74651 0.00004 0.00000 0.08203 0.08500 1.83151 A22 2.20650 0.00003 0.00000 -0.01012 -0.00975 2.19675 A23 2.08677 0.00210 0.00000 0.02554 0.02543 2.11219 A24 1.87380 -0.00203 0.00000 -0.02043 -0.02020 1.85360 A25 1.89193 0.00022 0.00000 0.01851 0.01148 1.90341 A26 1.56304 0.00027 0.00000 0.03052 0.03381 1.59684 A27 1.74695 0.00006 0.00000 -0.08510 -0.08212 1.66483 A28 2.19318 -0.00015 0.00000 -0.01287 -0.01252 2.18066 A29 1.86960 -0.00146 0.00000 -0.00332 -0.00352 1.86608 A30 2.09210 0.00142 0.00000 0.03224 0.03217 2.12427 A31 1.85790 0.00091 0.00000 0.00094 0.00133 1.85922 A32 1.93352 -0.00012 0.00000 -0.01742 -0.01720 1.91633 A33 1.98143 -0.00118 0.00000 0.00195 0.00082 1.98225 A34 1.86243 -0.00013 0.00000 0.01678 0.01665 1.87908 A35 1.89644 0.00020 0.00000 0.00573 0.00682 1.90326 A36 1.92662 0.00040 0.00000 -0.00602 -0.00658 1.92004 A37 1.97451 0.00131 0.00000 -0.00156 -0.00301 1.97150 A38 1.88555 -0.00032 0.00000 0.00964 0.00996 1.89551 A39 1.93121 -0.00119 0.00000 -0.01615 -0.01556 1.91565 A40 1.91184 -0.00075 0.00000 -0.00032 0.00114 1.91298 A41 1.91822 -0.00004 0.00000 0.00423 0.00354 1.92176 A42 1.83709 0.00097 0.00000 0.00485 0.00467 1.84176 A43 2.34796 0.00111 0.00000 0.01462 0.01472 2.36268 A44 1.89369 0.00362 0.00000 0.02114 0.02070 1.91439 A45 2.04138 -0.00473 0.00000 -0.03619 -0.03617 2.00521 A46 2.35287 0.00095 0.00000 0.00727 0.00764 2.36052 A47 1.89800 0.00169 0.00000 0.01536 0.01435 1.91235 A48 2.03184 -0.00264 0.00000 -0.02195 -0.02155 2.01029 A49 1.88773 -0.00181 0.00000 -0.00988 -0.01080 1.87693 D1 0.01106 0.00016 0.00000 0.02169 0.02158 0.03265 D2 -2.95705 0.00014 0.00000 -0.00745 -0.00607 -2.96313 D3 2.98789 0.00005 0.00000 0.01608 0.01486 3.00275 D4 0.01977 0.00004 0.00000 -0.01306 -0.01280 0.00697 D5 0.02687 0.00001 0.00000 -0.00279 -0.00288 0.02400 D6 1.76827 0.00056 0.00000 -0.01546 -0.01325 1.75502 D7 -2.67646 -0.00044 0.00000 -0.02699 -0.02785 -2.70431 D8 -2.94940 0.00016 0.00000 0.00348 0.00457 -2.94483 D9 -1.20800 0.00071 0.00000 -0.00920 -0.00581 -1.21382 D10 0.63045 -0.00029 0.00000 -0.02072 -0.02041 0.61004 D11 2.93766 0.00016 0.00000 0.01599 0.01466 2.95231 D12 1.18865 -0.00058 0.00000 -0.01730 -0.02067 1.16798 D13 -0.59194 0.00044 0.00000 0.05816 0.05787 -0.53407 D14 -0.03062 0.00016 0.00000 -0.01154 -0.01163 -0.04225 D15 -1.77962 -0.00057 0.00000 -0.04483 -0.04696 -1.82658 D16 2.72298 0.00045 0.00000 0.03063 0.03158 2.75456 D17 0.98638 -0.00027 0.00000 0.15677 0.15769 1.14407 D18 -1.24277 -0.00027 0.00000 0.15347 0.15344 -1.08933 D19 2.94084 -0.00178 0.00000 0.12251 0.12289 3.06373 D20 3.11589 -0.00006 0.00000 0.15739 0.15803 -3.00927 D21 0.88674 -0.00007 0.00000 0.15409 0.15378 1.04052 D22 -1.21284 -0.00158 0.00000 0.12313 0.12323 -1.08961 D23 -1.10759 -0.00019 0.00000 0.15641 0.15726 -0.95033 D24 2.94644 -0.00019 0.00000 0.15311 0.15301 3.09945 D25 0.84687 -0.00170 0.00000 0.12215 0.12246 0.96933 D26 1.39403 0.00083 0.00000 0.01457 0.01495 1.40898 D27 -2.87086 0.00113 0.00000 0.02610 0.02659 -2.84426 D28 -0.69157 0.00066 0.00000 0.00571 0.00512 -0.68645 D29 -1.33319 0.00034 0.00000 -0.01027 -0.01034 -1.34353 D30 0.68510 0.00063 0.00000 0.00126 0.00131 0.68641 D31 2.86439 0.00017 0.00000 -0.01912 -0.02017 2.84422 D32 -3.13495 0.00005 0.00000 -0.01769 -0.01907 3.12916 D33 -1.11666 0.00034 0.00000 -0.00616 -0.00742 -1.12408 D34 1.06263 -0.00012 0.00000 -0.02655 -0.02890 1.03373 D35 1.15047 -0.00049 0.00000 0.13368 0.13462 1.28509 D36 -1.08891 -0.00044 0.00000 0.16537 0.16461 -0.92430 D37 -3.03614 0.00152 0.00000 0.15789 0.15775 -2.87839 D38 -0.95883 -0.00048 0.00000 0.13351 0.13421 -0.82462 D39 3.08497 -0.00043 0.00000 0.16520 0.16420 -3.03402 D40 1.13775 0.00152 0.00000 0.15772 0.15733 1.29508 D41 -3.02006 0.00015 0.00000 0.15607 0.15549 -2.86456 D42 1.02375 0.00021 0.00000 0.18775 0.18548 1.20923 D43 -0.92348 0.00216 0.00000 0.18028 0.17861 -0.74486 D44 0.47952 -0.00002 0.00000 -0.06970 -0.06970 0.40982 D45 -1.63996 0.00031 0.00000 -0.07504 -0.07620 -1.71617 D46 2.64067 -0.00003 0.00000 -0.07768 -0.07901 2.56167 D47 -3.03419 0.00028 0.00000 -0.03106 -0.02995 -3.06414 D48 1.12950 0.00061 0.00000 -0.03639 -0.03645 1.09306 D49 -0.87304 0.00027 0.00000 -0.03903 -0.03925 -0.91229 D50 -1.22566 -0.00029 0.00000 -0.07362 -0.06966 -1.29531 D51 2.93804 0.00005 0.00000 -0.07895 -0.07616 2.86188 D52 0.93549 -0.00029 0.00000 -0.08160 -0.07896 0.85653 D53 0.06470 -0.00058 0.00000 -0.18488 -0.18490 -0.12019 D54 1.86615 -0.00011 0.00000 -0.13569 -0.13697 1.72918 D55 -1.80629 -0.00009 0.00000 -0.09457 -0.09515 -1.90145 D56 -1.72930 -0.00029 0.00000 -0.10651 -0.10496 -1.83426 D57 0.07214 0.00017 0.00000 -0.05732 -0.05703 0.01511 D58 2.68289 0.00019 0.00000 -0.01620 -0.01522 2.66767 D59 1.92154 -0.00102 0.00000 -0.10360 -0.10326 1.81827 D60 -2.56021 -0.00056 0.00000 -0.05441 -0.05533 -2.61554 D61 0.05054 -0.00054 0.00000 -0.01329 -0.01352 0.03702 D62 -1.30534 0.00088 0.00000 0.09384 0.08919 -1.21615 D63 1.87161 0.00060 0.00000 0.06835 0.06292 1.93453 D64 0.37156 0.00057 0.00000 0.08758 0.08874 0.46029 D65 -2.73467 0.00029 0.00000 0.06210 0.06247 -2.67220 D66 3.04527 0.00064 0.00000 0.07385 0.07590 3.12117 D67 -0.06096 0.00036 0.00000 0.04837 0.04963 -0.01133 D68 1.12579 0.00068 0.00000 -0.04059 -0.03766 1.08813 D69 -1.99545 0.00045 0.00000 -0.01211 -0.00821 -2.00366 D70 3.09754 0.00047 0.00000 -0.05627 -0.05800 3.03954 D71 -0.02371 0.00025 0.00000 -0.02780 -0.02855 -0.05226 D72 -0.53828 0.00000 0.00000 -0.03349 -0.03353 -0.57181 D73 2.62367 -0.00023 0.00000 -0.00501 -0.00408 2.61958 D74 0.13820 0.00010 0.00000 0.03806 0.03817 0.17637 D75 2.24281 0.00003 0.00000 0.04908 0.04968 2.29249 D76 -2.03006 0.00074 0.00000 0.05711 0.05796 -1.97210 D77 -1.92528 -0.00045 0.00000 0.03182 0.03135 -1.89393 D78 0.17933 -0.00052 0.00000 0.04284 0.04286 0.22219 D79 2.18964 0.00019 0.00000 0.05087 0.05115 2.24079 D80 2.32119 -0.00063 0.00000 0.01161 0.01096 2.33215 D81 -1.85739 -0.00070 0.00000 0.02263 0.02247 -1.83492 D82 0.15293 0.00001 0.00000 0.03066 0.03076 0.18369 D83 -0.01444 -0.00006 0.00000 0.05768 0.05915 0.04470 D84 -3.13976 -0.00030 0.00000 0.07993 0.08143 -3.05833 D85 0.04591 -0.00023 0.00000 -0.06555 -0.06716 -0.02125 D86 -3.06767 -0.00051 0.00000 -0.08624 -0.08810 3.12742 Item Value Threshold Converged? Maximum Force 0.007684 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.568532 0.001800 NO RMS Displacement 0.104860 0.001200 NO Predicted change in Energy=-1.951191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142194 0.675335 -0.576833 2 1 0 1.511531 1.210506 -1.463160 3 6 0 1.091545 -0.719851 -0.562061 4 1 0 1.451728 -1.291584 -1.430436 5 6 0 0.521142 1.355091 0.469890 6 1 0 0.360099 2.444718 0.434122 7 6 0 0.426630 -1.352539 0.476170 8 1 0 0.220911 -2.433555 0.414006 9 6 0 -1.559235 -0.613236 -0.120454 10 1 0 -1.521952 -1.327132 -0.945801 11 6 0 -1.424240 0.781507 -0.231277 12 1 0 -1.277612 1.323546 -1.168603 13 6 0 0.544664 0.753430 1.835078 14 1 0 1.551471 0.999233 2.276226 15 1 0 -0.237732 1.239779 2.478960 16 6 0 0.356488 -0.756125 1.837985 17 1 0 1.147489 -1.234112 2.480544 18 1 0 -0.624800 -1.022752 2.319982 19 6 0 -2.167707 1.381411 0.912481 20 6 0 -2.434286 -0.854886 1.069338 21 8 0 -2.313201 2.505345 1.357345 22 8 0 -2.894482 -1.840135 1.619286 23 8 0 -2.789617 0.373512 1.649031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099269 0.000000 3 C 1.396184 2.171324 0.000000 4 H 2.166384 2.503019 1.100312 0.000000 5 C 1.394059 2.176799 2.386559 3.388527 0.000000 6 H 2.182755 2.539440 3.397336 4.316038 1.102044 7 C 2.394393 3.392228 1.385759 2.165569 2.709286 8 H 3.390534 4.297514 2.155804 2.494188 3.800933 9 C 3.027609 3.815560 2.689427 3.352925 2.924172 10 H 3.353161 3.988645 2.710427 3.013123 3.656874 11 C 2.591769 3.212526 2.948333 3.742577 2.145960 12 H 2.574069 2.806931 3.186891 3.789032 2.433345 13 C 2.486052 3.467293 2.866341 3.958337 1.492075 14 H 2.900407 3.745562 3.350023 4.358571 2.109755 15 H 3.400098 4.312898 3.854210 4.954337 2.150709 16 C 2.915091 4.012395 2.510347 3.488387 2.521116 17 H 3.604659 4.654190 3.086266 3.923217 3.337516 18 H 3.794378 4.885030 3.368050 4.295332 3.223377 19 C 3.697573 4.382884 4.148771 5.072916 2.725158 20 C 4.224058 5.123364 3.887311 4.641194 3.738702 21 O 4.362308 4.925487 5.067376 6.030181 3.184989 22 O 5.238825 6.182300 4.679928 5.337720 4.816333 23 O 4.528213 5.374585 4.598673 5.499516 3.648972 6 7 8 9 10 6 H 0.000000 7 C 3.798072 0.000000 8 H 4.880299 1.102171 0.000000 9 C 3.652735 2.201406 2.601563 0.000000 10 H 4.435443 2.412389 2.472007 1.091895 0.000000 11 C 2.528417 2.912105 3.668724 1.405636 2.228553 12 H 2.551049 3.573675 4.343504 2.220147 2.671224 13 C 2.203904 2.509117 3.504445 3.180923 4.041401 14 H 2.627193 3.168012 4.125808 4.245070 5.023879 15 H 2.447579 3.342552 4.238840 3.454994 4.468472 16 C 3.495173 1.488344 2.204511 2.743336 3.406472 17 H 4.282712 2.133348 2.562769 3.804869 4.344468 18 H 4.068150 2.148001 2.517606 2.645108 3.400422 19 C 2.783748 3.794132 4.528569 2.327188 3.347598 20 C 4.370295 2.963840 3.157804 1.496567 2.261891 21 O 2.828877 4.813150 5.630661 3.532407 4.540752 22 O 5.509707 3.546019 3.392716 2.512939 2.954096 23 O 3.960632 3.833941 4.297463 2.370356 3.351465 11 12 13 14 15 11 C 0.000000 12 H 1.092651 0.000000 13 C 2.854329 3.559188 0.000000 14 H 3.897414 4.469423 1.126362 0.000000 15 H 2.993861 3.793822 1.123950 1.816648 0.000000 16 C 3.133233 4.004358 1.521241 2.168253 2.178894 17 H 4.246232 5.073362 2.174937 2.278768 2.835309 18 H 3.225427 4.254587 2.181193 2.970942 2.300900 19 C 1.490238 2.264184 2.933002 3.979718 2.489724 20 C 2.321546 3.330442 3.470905 4.558575 3.346567 21 O 2.507108 2.974812 3.385974 4.248341 2.677172 22 O 3.529760 4.516135 4.312873 5.316022 4.157311 23 O 2.359295 3.335834 3.361009 4.430570 2.819809 16 17 18 19 20 16 C 0.000000 17 H 1.125627 0.000000 18 H 1.125317 1.792055 0.000000 19 C 3.434702 4.504477 3.184591 0.000000 20 C 2.896376 3.868388 2.206021 2.257586 0.000000 21 O 4.242103 5.217421 4.028006 1.217498 3.374724 22 O 3.433907 4.176908 2.512080 3.377297 1.218581 23 O 3.348098 4.333206 2.661985 1.394682 1.404018 21 22 23 21 O 0.000000 22 O 4.392004 0.000000 23 O 2.203807 2.216329 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.311062 -0.696354 -0.618343 2 1 0 -2.913429 -1.281920 -1.327328 3 6 0 -2.340981 0.699203 -0.647547 4 1 0 -2.994405 1.219523 -1.363780 5 6 0 -1.347368 -1.304850 0.184421 6 1 0 -1.142216 -2.385682 0.119486 7 6 0 -1.416204 1.402477 0.107783 8 1 0 -1.305727 2.489325 -0.038284 9 6 0 0.312433 0.741243 -1.084179 10 1 0 -0.030410 1.421132 -1.866767 11 6 0 0.231731 -0.661652 -1.118609 12 1 0 -0.176157 -1.244885 -1.947677 13 6 0 -0.966234 -0.654633 1.472148 14 1 0 -1.761330 -0.933645 2.219588 15 1 0 0.008968 -1.077080 1.837909 16 6 0 -0.876764 0.861477 1.385081 17 1 0 -1.445969 1.323108 2.239446 18 1 0 0.189807 1.194416 1.518934 19 6 0 1.337589 -1.180738 -0.265124 20 6 0 1.507663 1.070350 -0.245831 21 8 0 1.684615 -2.278667 0.130382 22 8 0 2.061114 2.097106 0.106876 23 8 0 2.102527 -0.116367 0.211451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402784 0.8808639 0.6777919 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5892812314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 0.035690 -0.011933 -0.015132 Ang= 4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.470314065791E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9990 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 -0.000927548 0.003919237 0.000993245 2 1 -0.000077834 0.000217521 0.000066279 3 6 0.004276588 -0.002479713 -0.002402919 4 1 -0.000621808 -0.000208063 -0.000060468 5 6 0.003849045 -0.000078211 0.000085123 6 1 0.001080014 0.000428934 -0.000834107 7 6 -0.003103180 -0.004442316 0.004097701 8 1 -0.000486449 -0.000366944 0.000675714 9 6 -0.006144968 0.000564608 -0.000322372 10 1 -0.000466873 -0.000950098 0.001123888 11 6 -0.004030396 0.001458862 -0.000143716 12 1 0.000077265 0.001977869 0.000982365 13 6 -0.000648784 0.000310617 -0.000859370 14 1 -0.001043221 0.000525347 0.001309171 15 1 0.000876121 -0.000369995 0.000615333 16 6 0.002307516 0.000186432 0.000582281 17 1 0.000987589 0.000664009 -0.001124636 18 1 0.003183625 -0.000378581 0.002904711 19 6 0.004233520 0.005980550 -0.005096841 20 6 0.002075460 -0.006975179 -0.007106785 21 8 -0.000784266 0.012767245 -0.000508900 22 8 -0.001568703 -0.006562375 0.000337993 23 8 -0.003042716 -0.006189757 0.004686310 ------------------------------------------------------------------- Cartesian Forces: Max 0.012767245 RMS 0.003117292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013755820 RMS 0.002460758 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 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 --- -0.09611 -0.00046 0.00418 0.00782 0.00899 Eigenvalues --- 0.01046 0.01125 0.01493 0.01838 0.02131 Eigenvalues --- 0.02264 0.02717 0.02902 0.03103 0.03290 Eigenvalues --- 0.03438 0.03547 0.03617 0.03790 0.03908 Eigenvalues --- 0.04042 0.04143 0.04298 0.04753 0.05551 Eigenvalues --- 0.06362 0.06423 0.06646 0.07343 0.08108 Eigenvalues --- 0.08792 0.09553 0.10030 0.10232 0.10971 Eigenvalues --- 0.11665 0.13323 0.14628 0.15956 0.21198 Eigenvalues --- 0.26800 0.29686 0.31019 0.31557 0.34341 Eigenvalues --- 0.36065 0.37313 0.38891 0.39284 0.39898 Eigenvalues --- 0.40112 0.40229 0.40579 0.40665 0.40853 Eigenvalues --- 0.42608 0.44698 0.45268 0.47960 0.52502 Eigenvalues --- 0.66143 0.95906 0.96352 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61769 -0.58452 0.13720 -0.13262 0.11784 D7 D16 D28 D13 D65 1 0.11273 -0.11217 -0.10541 -0.10453 0.10336 RFO step: Lambda0=2.200026501D-04 Lambda=-5.21464251D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10671836 RMS(Int)= 0.00593347 Iteration 2 RMS(Cart)= 0.00723359 RMS(Int)= 0.00115527 Iteration 3 RMS(Cart)= 0.00003609 RMS(Int)= 0.00115470 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07732 0.00003 0.00000 0.00017 0.00017 2.07749 R2 2.63840 0.00232 0.00000 0.00146 0.00239 2.64079 R3 2.63439 -0.00190 0.00000 0.00184 0.00240 2.63679 R4 2.07929 -0.00005 0.00000 -0.00226 -0.00226 2.07703 R5 2.61871 0.00321 0.00000 0.02294 0.02326 2.64197 R6 2.08256 0.00029 0.00000 0.00087 0.00087 2.08343 R7 4.05528 0.00539 0.00000 0.00441 0.00444 4.05972 R8 2.81961 0.00227 0.00000 0.00356 0.00389 2.82350 R9 2.08280 0.00041 0.00000 -0.00149 -0.00149 2.08132 R10 4.16005 0.00599 0.00000 -0.03459 -0.03487 4.12518 R11 2.81256 0.00247 0.00000 0.00359 0.00294 2.81550 R12 2.06338 -0.00024 0.00000 0.00192 0.00192 2.06530 R13 2.65627 0.00836 0.00000 0.01314 0.01238 2.66865 R14 2.82810 -0.00431 0.00000 -0.02289 -0.02291 2.80519 R15 2.06481 0.00015 0.00000 -0.00112 -0.00112 2.06369 R16 2.81614 0.00047 0.00000 -0.00221 -0.00224 2.81390 R17 2.12852 -0.00031 0.00000 -0.00173 -0.00173 2.12679 R18 2.12396 -0.00042 0.00000 0.00067 0.00067 2.12463 R19 2.87473 0.00207 0.00000 0.00141 0.00101 2.87573 R20 2.12713 -0.00023 0.00000 0.00042 0.00042 2.12754 R21 2.12654 -0.00144 0.00000 -0.00558 -0.00558 2.12097 R22 2.30074 0.01169 0.00000 0.01081 0.01081 2.31154 R23 2.63557 0.01376 0.00000 0.04563 0.04575 2.68131 R24 2.30278 0.00605 0.00000 0.00719 0.00719 2.30997 R25 2.65321 0.00721 0.00000 0.01695 0.01705 2.67026 A1 2.10275 -0.00002 0.00000 0.00440 0.00508 2.10783 A2 2.11494 -0.00060 0.00000 -0.00556 -0.00477 2.11017 A3 2.05235 0.00067 0.00000 0.00088 -0.00061 2.05174 A4 2.09326 0.00026 0.00000 0.00667 0.00753 2.10078 A5 2.07324 0.00018 0.00000 0.00179 0.00004 2.07328 A6 2.10728 -0.00046 0.00000 -0.00854 -0.00771 2.09957 A7 2.12098 -0.00065 0.00000 -0.00012 0.00043 2.12141 A8 1.59900 -0.00117 0.00000 -0.03819 -0.03815 1.56085 A9 2.07527 -0.00069 0.00000 0.01353 0.01224 2.08751 A10 1.69229 -0.00068 0.00000 0.00700 0.00775 1.70004 A11 2.01606 0.00089 0.00000 -0.00822 -0.00754 2.00852 A12 1.77773 0.00296 0.00000 0.01971 0.01893 1.79666 A13 2.08875 -0.00001 0.00000 -0.00657 -0.00646 2.08229 A14 1.64733 -0.00206 0.00000 -0.00757 -0.00667 1.64066 A15 2.12372 -0.00175 0.00000 -0.03237 -0.03426 2.08946 A16 1.71704 -0.00059 0.00000 0.00772 0.00778 1.72482 A17 2.02177 0.00125 0.00000 0.01899 0.01883 2.04060 A18 1.64175 0.00418 0.00000 0.05989 0.05843 1.70018 A19 1.52527 0.00045 0.00000 0.00102 0.00218 1.52745 A20 1.84207 -0.00091 0.00000 0.01987 0.01672 1.85880 A21 1.83151 -0.00016 0.00000 0.01883 0.01951 1.85102 A22 2.19675 0.00060 0.00000 0.01539 0.01546 2.21221 A23 2.11219 -0.00359 0.00000 -0.04970 -0.04963 2.06257 A24 1.85360 0.00308 0.00000 0.01287 0.01239 1.86600 A25 1.90341 -0.00072 0.00000 -0.02727 -0.03047 1.87294 A26 1.59684 -0.00062 0.00000 0.00628 0.00755 1.60440 A27 1.66483 0.00122 0.00000 -0.01240 -0.01037 1.65446 A28 2.18066 0.00053 0.00000 0.01423 0.01493 2.19559 A29 1.86608 0.00196 0.00000 0.01251 0.01196 1.87804 A30 2.12427 -0.00254 0.00000 -0.01226 -0.01286 2.11142 A31 1.85922 -0.00079 0.00000 0.00334 0.00448 1.86370 A32 1.91633 0.00121 0.00000 -0.00129 0.00072 1.91705 A33 1.98225 0.00080 0.00000 0.01635 0.01106 1.99331 A34 1.87908 -0.00057 0.00000 -0.01344 -0.01423 1.86485 A35 1.90326 0.00011 0.00000 -0.00072 0.00101 1.90427 A36 1.92004 -0.00083 0.00000 -0.00555 -0.00435 1.91569 A37 1.97150 -0.00032 0.00000 0.00676 0.00049 1.97199 A38 1.89551 -0.00017 0.00000 -0.01389 -0.01166 1.88385 A39 1.91565 0.00152 0.00000 0.01468 0.01634 1.93199 A40 1.91298 0.00041 0.00000 -0.00056 0.00122 1.91420 A41 1.92176 -0.00082 0.00000 -0.00840 -0.00650 1.91525 A42 1.84176 -0.00064 0.00000 0.00088 -0.00004 1.84172 A43 2.36268 -0.00250 0.00000 -0.01901 -0.01883 2.34385 A44 1.91439 -0.00545 0.00000 -0.02547 -0.02599 1.88840 A45 2.00521 0.00796 0.00000 0.04526 0.04545 2.05066 A46 2.36052 -0.00229 0.00000 -0.01293 -0.01275 2.34777 A47 1.91235 -0.00214 0.00000 -0.00938 -0.00985 1.90250 A48 2.01029 0.00442 0.00000 0.02242 0.02260 2.03288 A49 1.87693 0.00256 0.00000 0.01292 0.01240 1.88933 D1 0.03265 -0.00029 0.00000 -0.02652 -0.02644 0.00621 D2 -2.96313 -0.00013 0.00000 -0.02513 -0.02465 -2.98777 D3 3.00275 -0.00005 0.00000 -0.02891 -0.02890 2.97385 D4 0.00697 0.00011 0.00000 -0.02753 -0.02711 -0.02014 D5 0.02400 0.00006 0.00000 0.00513 0.00504 0.02904 D6 1.75502 -0.00156 0.00000 -0.01052 -0.00954 1.74548 D7 -2.70431 0.00107 0.00000 -0.00748 -0.00792 -2.71222 D8 -2.94483 -0.00024 0.00000 0.00651 0.00648 -2.93836 D9 -1.21382 -0.00186 0.00000 -0.00914 -0.00810 -1.22191 D10 0.61004 0.00077 0.00000 -0.00610 -0.00647 0.60357 D11 2.95231 -0.00003 0.00000 0.00960 0.00895 2.96126 D12 1.16798 0.00189 0.00000 0.00645 0.00513 1.17311 D13 -0.53407 -0.00149 0.00000 -0.05463 -0.05363 -0.58770 D14 -0.04225 0.00006 0.00000 0.00968 0.00942 -0.03283 D15 -1.82658 0.00199 0.00000 0.00653 0.00560 -1.82098 D16 2.75456 -0.00139 0.00000 -0.05456 -0.05316 2.70139 D17 1.14407 0.00005 0.00000 0.11100 0.11032 1.25439 D18 -1.08933 -0.00003 0.00000 0.10072 0.09970 -0.98963 D19 3.06373 0.00250 0.00000 0.11339 0.11266 -3.10679 D20 -3.00927 -0.00087 0.00000 0.10548 0.10556 -2.90371 D21 1.04052 -0.00095 0.00000 0.09519 0.09495 1.13546 D22 -1.08961 0.00158 0.00000 0.10786 0.10791 -0.98170 D23 -0.95033 0.00061 0.00000 0.10387 0.10496 -0.84537 D24 3.09945 0.00053 0.00000 0.09358 0.09434 -3.08939 D25 0.96933 0.00305 0.00000 0.10625 0.10730 1.07663 D26 1.40898 -0.00038 0.00000 0.13551 0.13531 1.54429 D27 -2.84426 -0.00087 0.00000 0.12085 0.12136 -2.72290 D28 -0.68645 -0.00046 0.00000 0.12441 0.12426 -0.56220 D29 -1.34353 0.00091 0.00000 0.12214 0.12169 -1.22184 D30 0.68641 0.00042 0.00000 0.10748 0.10774 0.79415 D31 2.84422 0.00083 0.00000 0.11104 0.11063 2.95485 D32 3.12916 -0.00021 0.00000 0.10608 0.10504 -3.04899 D33 -1.12408 -0.00070 0.00000 0.09142 0.09108 -1.03300 D34 1.03373 -0.00029 0.00000 0.09498 0.09398 1.12771 D35 1.28509 -0.00011 0.00000 0.11690 0.11712 1.40221 D36 -0.92430 -0.00074 0.00000 0.09747 0.09742 -0.82688 D37 -2.87839 -0.00373 0.00000 0.06754 0.06810 -2.81029 D38 -0.82462 0.00045 0.00000 0.12392 0.12385 -0.70077 D39 -3.03402 -0.00018 0.00000 0.10449 0.10416 -2.92986 D40 1.29508 -0.00317 0.00000 0.07456 0.07484 1.36992 D41 -2.86456 -0.00158 0.00000 0.09127 0.08983 -2.77473 D42 1.20923 -0.00221 0.00000 0.07184 0.07014 1.27937 D43 -0.74486 -0.00520 0.00000 0.04190 0.04082 -0.70404 D44 0.40982 0.00163 0.00000 0.16901 0.16816 0.57798 D45 -1.71617 0.00143 0.00000 0.17508 0.17447 -1.54170 D46 2.56167 0.00147 0.00000 0.17380 0.17230 2.73396 D47 -3.06414 0.00002 0.00000 0.10280 0.10264 -2.96150 D48 1.09306 -0.00018 0.00000 0.10887 0.10896 1.20201 D49 -0.91229 -0.00014 0.00000 0.10760 0.10678 -0.80551 D50 -1.29531 0.00169 0.00000 0.14513 0.14654 -1.14878 D51 2.86188 0.00150 0.00000 0.15120 0.15285 3.01473 D52 0.85653 0.00153 0.00000 0.14992 0.15068 1.00721 D53 -0.12019 0.00119 0.00000 -0.11675 -0.11689 -0.23708 D54 1.72918 0.00007 0.00000 -0.12287 -0.12397 1.60521 D55 -1.90145 -0.00072 0.00000 -0.09752 -0.09833 -1.99978 D56 -1.83426 0.00108 0.00000 -0.13930 -0.13918 -1.97344 D57 0.01511 -0.00004 0.00000 -0.14543 -0.14627 -0.13116 D58 2.66767 -0.00083 0.00000 -0.12008 -0.12063 2.54705 D59 1.81827 0.00189 0.00000 -0.08208 -0.08222 1.73606 D60 -2.61554 0.00077 0.00000 -0.08821 -0.08930 -2.70484 D61 0.03702 -0.00002 0.00000 -0.06285 -0.06366 -0.02664 D62 -1.21615 -0.00003 0.00000 0.09431 0.09273 -1.12342 D63 1.93453 0.00023 0.00000 0.07735 0.07475 2.00929 D64 0.46029 -0.00077 0.00000 0.09096 0.09027 0.55056 D65 -2.67220 -0.00052 0.00000 0.07400 0.07229 -2.59991 D66 3.12117 -0.00018 0.00000 0.05911 0.06016 -3.10186 D67 -0.01133 0.00007 0.00000 0.04215 0.04218 0.03085 D68 1.08813 0.00099 0.00000 0.12092 0.12285 1.21099 D69 -2.00366 0.00026 0.00000 0.09827 0.09995 -1.90371 D70 3.03954 0.00110 0.00000 0.09004 0.08905 3.12859 D71 -0.05226 0.00037 0.00000 0.06738 0.06614 0.01389 D72 -0.57181 0.00134 0.00000 0.12312 0.12222 -0.44959 D73 2.61958 0.00061 0.00000 0.10046 0.09932 2.71890 D74 0.17637 -0.00109 0.00000 -0.19373 -0.19436 -0.01799 D75 2.29249 -0.00123 0.00000 -0.20732 -0.20804 2.08444 D76 -1.97210 -0.00223 0.00000 -0.21137 -0.21109 -2.18319 D77 -1.89393 -0.00067 0.00000 -0.20777 -0.20783 -2.10177 D78 0.22219 -0.00081 0.00000 -0.22136 -0.22152 0.00067 D79 2.24079 -0.00181 0.00000 -0.22541 -0.22456 2.01623 D80 2.33215 0.00044 0.00000 -0.18780 -0.18871 2.14344 D81 -1.83492 0.00029 0.00000 -0.20139 -0.20239 -2.03731 D82 0.18369 -0.00070 0.00000 -0.20544 -0.20544 -0.02175 D83 0.04470 -0.00024 0.00000 -0.04009 -0.03914 0.00556 D84 -3.05833 -0.00057 0.00000 -0.05607 -0.05600 -3.11433 D85 -0.02125 0.00009 0.00000 -0.00052 -0.00095 -0.02219 D86 3.12742 0.00031 0.00000 -0.01355 -0.01510 3.11232 Item Value Threshold Converged? Maximum Force 0.013756 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.534982 0.001800 NO RMS Displacement 0.107610 0.001200 NO Predicted change in Energy=-3.795528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122652 0.692835 -0.540034 2 1 0 1.499190 1.264838 -1.400050 3 6 0 1.058631 -0.702506 -0.582238 4 1 0 1.390786 -1.247140 -1.477281 5 6 0 0.501237 1.335412 0.531360 6 1 0 0.344714 2.426731 0.537299 7 6 0 0.404080 -1.378090 0.452047 8 1 0 0.197321 -2.454748 0.346656 9 6 0 -1.565810 -0.604775 -0.083492 10 1 0 -1.603530 -1.372553 -0.860375 11 6 0 -1.411998 0.785685 -0.276459 12 1 0 -1.193762 1.278492 -1.226250 13 6 0 0.494754 0.687332 1.877607 14 1 0 1.434564 1.017219 2.401592 15 1 0 -0.369357 1.074949 2.483515 16 6 0 0.454178 -0.833382 1.837896 17 1 0 1.370798 -1.250320 2.341387 18 1 0 -0.415665 -1.205217 2.441898 19 6 0 -2.197624 1.476982 0.782870 20 6 0 -2.417442 -0.782265 1.119333 21 8 0 -2.392577 2.648883 1.074245 22 8 0 -2.828064 -1.749720 1.743551 23 8 0 -2.796045 0.488865 1.606743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099361 0.000000 3 C 1.397447 2.175627 0.000000 4 H 2.171136 2.515502 1.099115 0.000000 5 C 1.395331 2.175140 2.388284 3.390504 0.000000 6 H 2.184543 2.536953 3.399289 4.318580 1.102502 7 C 2.406097 3.408019 1.398068 2.170954 2.716399 8 H 3.398490 4.310587 2.162186 2.491872 3.806809 9 C 3.019942 3.824003 2.673198 3.331177 2.900871 10 H 3.435187 4.107791 2.759243 3.059776 3.701357 11 C 2.550008 3.157065 2.900382 3.664689 2.148310 12 H 2.485892 2.698589 3.067960 3.622392 2.442428 13 C 2.497854 3.476412 2.881049 3.974963 1.494132 14 H 2.975850 3.810246 3.464394 4.491648 2.114265 15 H 3.393221 4.313885 3.820647 4.917124 2.153296 16 C 2.903575 3.997358 2.497908 3.469702 2.532374 17 H 3.484252 4.510083 2.990841 3.818722 3.273888 18 H 3.854989 4.952616 3.401715 4.315668 3.308423 19 C 3.659124 4.298439 4.149323 5.040418 2.714249 20 C 4.178719 5.087036 3.871019 4.632615 3.653623 21 O 4.334611 4.814932 5.087886 6.000260 3.223986 22 O 5.175808 6.139618 4.648908 5.331514 4.698051 23 O 4.472856 5.300187 4.590156 5.482196 3.570036 6 7 8 9 10 6 H 0.000000 7 C 3.806239 0.000000 8 H 4.887423 1.101385 0.000000 9 C 3.636690 2.182953 2.591535 0.000000 10 H 4.492627 2.398537 2.423042 1.092910 0.000000 11 C 2.537966 2.917324 3.671318 1.412187 2.244021 12 H 2.606812 3.525225 4.283249 2.234057 2.707362 13 C 2.201010 2.511257 3.507840 3.124319 4.017768 14 H 2.578776 3.255784 4.219963 4.220042 5.057811 15 H 2.474867 3.277571 4.164859 3.292796 4.323777 16 C 3.511676 1.489898 2.217792 2.797203 3.435918 17 H 4.222355 2.126141 2.608955 3.862697 4.371824 18 H 4.170937 2.159022 2.515376 2.839183 3.513408 19 C 2.725034 3.876821 4.624342 2.341684 3.342611 20 C 4.273866 2.959944 3.198627 1.484443 2.220391 21 O 2.798290 4.942159 5.769229 3.551083 4.531809 22 O 5.381849 3.500407 3.406073 2.498454 2.902098 23 O 3.842317 3.880676 4.383253 2.359327 3.312648 11 12 13 14 15 11 C 0.000000 12 H 1.092057 0.000000 13 C 2.878432 3.582524 0.000000 14 H 3.915160 4.487494 1.125447 0.000000 15 H 2.964495 3.805711 1.124304 1.806702 0.000000 16 C 3.251843 4.069977 1.521773 2.168786 2.176410 17 H 4.329247 5.069506 2.176474 2.269234 2.907785 18 H 3.513664 4.497728 2.174633 2.892091 2.281016 19 C 1.489052 2.254706 3.011792 4.003053 2.529108 20 C 2.327578 3.353487 3.348967 4.440753 3.083001 21 O 2.501488 2.933838 3.581864 4.367057 2.925189 22 O 3.537508 4.545407 4.122900 5.124350 3.817269 23 O 2.355873 3.349129 3.307886 4.336934 2.645948 16 17 18 19 20 16 C 0.000000 17 H 1.125847 0.000000 18 H 1.122367 1.789856 0.000000 19 C 3.671909 4.754028 3.622423 0.000000 20 C 2.960600 4.007899 2.436223 2.294717 0.000000 21 O 4.562165 5.565287 4.542328 1.223216 3.431535 22 O 3.409060 4.270509 2.569794 3.425196 1.222385 23 O 3.516492 4.574608 3.038685 1.418890 1.413039 21 22 23 21 O 0.000000 22 O 4.470495 0.000000 23 O 2.260977 2.242990 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.166644 -1.010116 -0.534155 2 1 0 -2.667106 -1.770775 -1.150214 3 6 0 -2.361115 0.351442 -0.781544 4 1 0 -3.024020 0.679296 -1.594639 5 6 0 -1.163784 -1.365356 0.368632 6 1 0 -0.824659 -2.409230 0.472713 7 6 0 -1.566959 1.279514 -0.101404 8 1 0 -1.589435 2.336679 -0.409535 9 6 0 0.271850 0.675445 -1.110941 10 1 0 -0.047561 1.288728 -1.957293 11 6 0 0.313822 -0.735118 -1.057803 12 1 0 -0.076783 -1.414892 -1.818016 13 6 0 -0.886828 -0.489019 1.546663 14 1 0 -1.565999 -0.834002 2.375122 15 1 0 0.167796 -0.649237 1.901848 16 6 0 -1.124504 0.992348 1.291997 17 1 0 -1.917604 1.375097 1.993444 18 1 0 -0.197166 1.573350 1.541370 19 6 0 1.476509 -1.119468 -0.210625 20 6 0 1.386475 1.172811 -0.266068 21 8 0 1.947216 -2.185539 0.161109 22 8 0 1.783065 2.280890 0.064239 23 8 0 2.103419 0.068410 0.246737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2109733 0.8839054 0.6737859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2179674757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997694 0.043387 0.008539 -0.051491 Ang= 7.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.480016220066E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9990 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 0.001747965 -0.003843597 0.001019289 2 1 0.000085800 -0.000287178 0.000009632 3 6 0.001091643 -0.000984719 0.002169379 4 1 -0.000233141 0.000180872 -0.000502971 5 6 -0.000150508 -0.001463850 0.002294602 6 1 0.001247363 0.000414642 -0.001189299 7 6 0.000404106 0.004550673 -0.001683571 8 1 -0.001115752 -0.000008258 0.001559154 9 6 0.000631586 0.000174239 -0.004489078 10 1 0.002170491 0.000947262 -0.001725430 11 6 -0.002388129 0.000547262 0.003262355 12 1 -0.001972781 0.000497338 -0.000686143 13 6 -0.000295835 0.001456558 -0.001901102 14 1 -0.000122358 0.000220520 0.000688581 15 1 -0.000095694 0.000092123 -0.000391809 16 6 0.000092246 0.000101613 -0.001700703 17 1 0.000885638 0.000618082 -0.000958353 18 1 -0.001403475 -0.001034540 -0.000255949 19 6 -0.001122625 -0.004951451 0.003589408 20 6 -0.000180397 0.001807366 0.004355535 21 8 -0.001290164 -0.009661274 0.000007294 22 8 -0.000189286 0.004737165 -0.001522453 23 8 0.002203308 0.005889151 -0.001948368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661274 RMS 0.002262611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009512765 RMS 0.001656353 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 18 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 --- -0.09546 0.00082 0.00410 0.00733 0.00891 Eigenvalues --- 0.01069 0.01111 0.01464 0.01818 0.02135 Eigenvalues --- 0.02272 0.02721 0.02937 0.03095 0.03297 Eigenvalues --- 0.03477 0.03591 0.03639 0.03821 0.03924 Eigenvalues --- 0.04055 0.04188 0.04304 0.04866 0.05647 Eigenvalues --- 0.06413 0.06542 0.06651 0.07366 0.08132 Eigenvalues --- 0.08882 0.09546 0.10034 0.10287 0.11027 Eigenvalues --- 0.11738 0.13579 0.14703 0.16300 0.21521 Eigenvalues --- 0.27130 0.30023 0.31454 0.31795 0.34411 Eigenvalues --- 0.36310 0.37850 0.39044 0.39443 0.39902 Eigenvalues --- 0.40123 0.40233 0.40589 0.40690 0.40879 Eigenvalues --- 0.42703 0.44853 0.45503 0.48455 0.52708 Eigenvalues --- 0.66436 0.96261 0.96402 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.62004 -0.58319 0.13551 -0.13417 0.11478 D7 D16 D28 D13 D65 1 0.11220 -0.11002 -0.10699 -0.10362 0.10185 RFO step: Lambda0=7.518522765D-06 Lambda=-3.79183368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06226902 RMS(Int)= 0.00160984 Iteration 2 RMS(Cart)= 0.00201114 RMS(Int)= 0.00061445 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00061445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07749 -0.00013 0.00000 0.00026 0.00026 2.07776 R2 2.64079 -0.00161 0.00000 -0.00335 -0.00393 2.63686 R3 2.63679 0.00156 0.00000 -0.00035 -0.00083 2.63596 R4 2.07703 0.00025 0.00000 0.00090 0.00090 2.07793 R5 2.64197 -0.00236 0.00000 -0.00412 -0.00419 2.63778 R6 2.08343 0.00023 0.00000 0.00026 0.00026 2.08368 R7 4.05972 0.00224 0.00000 0.06220 0.06167 4.12139 R8 2.82350 -0.00302 0.00000 -0.00436 -0.00424 2.81926 R9 2.08132 0.00007 0.00000 0.00193 0.00193 2.08325 R10 4.12518 -0.00094 0.00000 -0.05248 -0.05197 4.07321 R11 2.81550 -0.00301 0.00000 -0.00340 -0.00302 2.81248 R12 2.06530 0.00049 0.00000 0.00163 0.00163 2.06693 R13 2.66865 -0.00471 0.00000 -0.00218 -0.00217 2.66648 R14 2.80519 0.00290 0.00000 0.01171 0.01164 2.81683 R15 2.06369 0.00043 0.00000 0.00103 0.00103 2.06472 R16 2.81390 -0.00147 0.00000 -0.00799 -0.00791 2.80599 R17 2.12679 0.00028 0.00000 0.00097 0.00097 2.12776 R18 2.12463 -0.00011 0.00000 -0.00004 -0.00004 2.12459 R19 2.87573 -0.00121 0.00000 0.00092 0.00154 2.87728 R20 2.12754 0.00006 0.00000 0.00038 0.00038 2.12792 R21 2.12097 0.00129 0.00000 0.00378 0.00378 2.12474 R22 2.31154 -0.00905 0.00000 -0.00730 -0.00730 2.30424 R23 2.68131 -0.00951 0.00000 -0.02277 -0.02276 2.65856 R24 2.30997 -0.00446 0.00000 -0.00509 -0.00509 2.30488 R25 2.67026 -0.00339 0.00000 -0.00872 -0.00880 2.66146 A1 2.10783 -0.00037 0.00000 -0.00659 -0.00653 2.10130 A2 2.11017 0.00022 0.00000 -0.00345 -0.00320 2.10697 A3 2.05174 0.00010 0.00000 0.01019 0.00980 2.06154 A4 2.10078 -0.00003 0.00000 0.00056 0.00046 2.10125 A5 2.07328 -0.00062 0.00000 -0.01244 -0.01244 2.06084 A6 2.09957 0.00059 0.00000 0.00952 0.00940 2.10897 A7 2.12141 0.00041 0.00000 -0.01138 -0.01219 2.10922 A8 1.56085 0.00140 0.00000 0.04608 0.04589 1.60673 A9 2.08751 -0.00043 0.00000 -0.00065 0.00005 2.08756 A10 1.70004 0.00031 0.00000 0.00945 0.01084 1.71088 A11 2.00852 -0.00013 0.00000 0.00904 0.00929 2.01781 A12 1.79666 -0.00134 0.00000 -0.05087 -0.05219 1.74448 A13 2.08229 0.00030 0.00000 0.01196 0.01154 2.09382 A14 1.64066 0.00171 0.00000 0.01986 0.02007 1.66073 A15 2.08946 0.00042 0.00000 -0.01114 -0.01146 2.07800 A16 1.72482 -0.00018 0.00000 -0.02321 -0.02244 1.70239 A17 2.04060 -0.00080 0.00000 -0.01085 -0.01040 2.03020 A18 1.70018 -0.00132 0.00000 0.02842 0.02749 1.72767 A19 1.52745 -0.00056 0.00000 0.02264 0.02427 1.55172 A20 1.85880 0.00110 0.00000 0.02431 0.02207 1.88086 A21 1.85102 0.00001 0.00000 -0.06507 -0.06387 1.78715 A22 2.21221 -0.00013 0.00000 -0.02032 -0.02029 2.19192 A23 2.06257 0.00226 0.00000 0.03260 0.03266 2.09523 A24 1.86600 -0.00225 0.00000 -0.00530 -0.00528 1.86072 A25 1.87294 -0.00072 0.00000 -0.00801 -0.01050 1.86244 A26 1.60440 0.00075 0.00000 -0.01788 -0.01698 1.58742 A27 1.65446 0.00093 0.00000 0.04917 0.05021 1.70467 A28 2.19559 -0.00039 0.00000 0.00082 0.00115 2.19674 A29 1.87804 -0.00126 0.00000 -0.00851 -0.00858 1.86946 A30 2.11142 0.00129 0.00000 -0.00039 -0.00060 2.11081 A31 1.86370 0.00062 0.00000 0.01093 0.01113 1.87483 A32 1.91705 -0.00027 0.00000 0.00262 0.00300 1.92005 A33 1.99331 -0.00060 0.00000 -0.00725 -0.00816 1.98514 A34 1.86485 -0.00020 0.00000 -0.01051 -0.01066 1.85419 A35 1.90427 -0.00002 0.00000 0.00125 0.00194 1.90621 A36 1.91569 0.00049 0.00000 0.00273 0.00262 1.91831 A37 1.97199 0.00076 0.00000 0.00346 0.00266 1.97465 A38 1.88385 -0.00045 0.00000 -0.01304 -0.01277 1.87108 A39 1.93199 -0.00095 0.00000 -0.00634 -0.00616 1.92583 A40 1.91420 -0.00032 0.00000 -0.00626 -0.00577 1.90843 A41 1.91525 0.00027 0.00000 0.00517 0.00513 1.92038 A42 1.84172 0.00067 0.00000 0.01760 0.01747 1.85920 A43 2.34385 0.00193 0.00000 0.01480 0.01461 2.35846 A44 1.88840 0.00427 0.00000 0.01793 0.01788 1.90628 A45 2.05066 -0.00619 0.00000 -0.03204 -0.03223 2.01843 A46 2.34777 0.00166 0.00000 0.00842 0.00846 2.35623 A47 1.90250 0.00133 0.00000 0.00377 0.00366 1.90616 A48 2.03288 -0.00299 0.00000 -0.01212 -0.01209 2.02079 A49 1.88933 -0.00209 0.00000 -0.00784 -0.00789 1.88144 D1 0.00621 -0.00008 0.00000 -0.01311 -0.01284 -0.00663 D2 -2.98777 0.00025 0.00000 0.00415 0.00483 -2.98294 D3 2.97385 -0.00038 0.00000 -0.01247 -0.01263 2.96122 D4 -0.02014 -0.00004 0.00000 0.00479 0.00503 -0.01510 D5 0.02904 -0.00047 0.00000 -0.00713 -0.00693 0.02211 D6 1.74548 0.00079 0.00000 0.03160 0.03269 1.77818 D7 -2.71222 0.00000 0.00000 -0.00048 -0.00087 -2.71309 D8 -2.93836 -0.00012 0.00000 -0.00744 -0.00679 -2.94514 D9 -1.22191 0.00115 0.00000 0.03129 0.03283 -1.18908 D10 0.60357 0.00036 0.00000 -0.00079 -0.00073 0.60284 D11 2.96126 0.00016 0.00000 -0.00299 -0.00318 2.95808 D12 1.17311 -0.00070 0.00000 0.00995 0.00866 1.18177 D13 -0.58770 -0.00025 0.00000 -0.03297 -0.03296 -0.62066 D14 -0.03283 0.00055 0.00000 0.01503 0.01536 -0.01747 D15 -1.82098 -0.00031 0.00000 0.02797 0.02720 -1.79378 D16 2.70139 0.00013 0.00000 -0.01495 -0.01442 2.68697 D17 1.25439 -0.00160 0.00000 -0.10988 -0.10974 1.14465 D18 -0.98963 -0.00128 0.00000 -0.10082 -0.10115 -1.09078 D19 -3.10679 -0.00275 0.00000 -0.10276 -0.10292 3.07347 D20 -2.90371 -0.00095 0.00000 -0.11397 -0.11336 -3.01706 D21 1.13546 -0.00063 0.00000 -0.10491 -0.10477 1.03069 D22 -0.98170 -0.00211 0.00000 -0.10685 -0.10655 -1.08825 D23 -0.84537 -0.00135 0.00000 -0.11495 -0.11392 -0.95929 D24 -3.08939 -0.00103 0.00000 -0.10590 -0.10533 3.08847 D25 1.07663 -0.00251 0.00000 -0.10783 -0.10710 0.96953 D26 1.54429 -0.00012 0.00000 0.03565 0.03582 1.58011 D27 -2.72290 -0.00016 0.00000 0.03055 0.03086 -2.69204 D28 -0.56220 -0.00016 0.00000 0.03088 0.03066 -0.53154 D29 -1.22184 0.00020 0.00000 0.04627 0.04622 -1.17563 D30 0.79415 0.00016 0.00000 0.04117 0.04126 0.83541 D31 2.95485 0.00016 0.00000 0.04150 0.04106 2.99591 D32 -3.04899 0.00061 0.00000 0.05971 0.05885 -2.99014 D33 -1.03300 0.00057 0.00000 0.05461 0.05389 -0.97910 D34 1.12771 0.00057 0.00000 0.05494 0.05369 1.18140 D35 1.40221 -0.00080 0.00000 -0.09481 -0.09506 1.30715 D36 -0.82688 -0.00066 0.00000 -0.08528 -0.08664 -0.91352 D37 -2.81029 0.00140 0.00000 -0.06083 -0.06143 -2.87171 D38 -0.70077 -0.00146 0.00000 -0.10748 -0.10720 -0.80797 D39 -2.92986 -0.00132 0.00000 -0.09796 -0.09878 -3.02864 D40 1.36992 0.00074 0.00000 -0.07351 -0.07357 1.29635 D41 -2.77473 -0.00025 0.00000 -0.09785 -0.09761 -2.87234 D42 1.27937 -0.00012 0.00000 -0.08832 -0.08919 1.19017 D43 -0.70404 0.00195 0.00000 -0.06387 -0.06398 -0.76802 D44 0.57798 0.00065 0.00000 0.06049 0.06068 0.63866 D45 -1.54170 0.00089 0.00000 0.07523 0.07504 -1.46666 D46 2.73396 0.00085 0.00000 0.06499 0.06467 2.79864 D47 -2.96150 0.00049 0.00000 0.03642 0.03700 -2.92450 D48 1.20201 0.00073 0.00000 0.05116 0.05135 1.25337 D49 -0.80551 0.00069 0.00000 0.04092 0.04099 -0.76452 D50 -1.14878 -0.00065 0.00000 0.02267 0.02351 -1.12526 D51 3.01473 -0.00042 0.00000 0.03741 0.03787 3.05260 D52 1.00721 -0.00045 0.00000 0.02717 0.02751 1.03472 D53 -0.23708 0.00058 0.00000 0.10503 0.10524 -0.13184 D54 1.60521 0.00077 0.00000 0.07482 0.07451 1.67971 D55 -1.99978 0.00030 0.00000 0.05648 0.05659 -1.94319 D56 -1.97344 0.00048 0.00000 0.06420 0.06470 -1.90874 D57 -0.13116 0.00067 0.00000 0.03399 0.03397 -0.09719 D58 2.54705 0.00021 0.00000 0.01566 0.01605 2.56310 D59 1.73606 0.00007 0.00000 0.03966 0.04007 1.77613 D60 -2.70484 0.00026 0.00000 0.00945 0.00934 -2.69550 D61 -0.02664 -0.00021 0.00000 -0.00889 -0.00857 -0.03522 D62 -1.12342 -0.00029 0.00000 -0.01984 -0.02049 -1.14391 D63 2.00929 0.00036 0.00000 -0.00915 -0.00998 1.99930 D64 0.55056 -0.00016 0.00000 -0.01874 -0.01891 0.53166 D65 -2.59991 0.00048 0.00000 -0.00804 -0.00841 -2.60832 D66 -3.10186 -0.00053 0.00000 -0.01547 -0.01520 -3.11706 D67 0.03085 0.00011 0.00000 -0.00477 -0.00469 0.02616 D68 1.21099 0.00116 0.00000 0.04539 0.04711 1.25810 D69 -1.90371 0.00105 0.00000 0.01219 0.01420 -1.88952 D70 3.12859 0.00047 0.00000 0.05317 0.05257 -3.10203 D71 0.01389 0.00036 0.00000 0.01997 0.01966 0.03354 D72 -0.44959 -0.00046 0.00000 0.03643 0.03643 -0.41316 D73 2.71890 -0.00057 0.00000 0.00324 0.00352 2.72242 D74 -0.01799 0.00023 0.00000 -0.05290 -0.05302 -0.07101 D75 2.08444 -0.00006 0.00000 -0.07160 -0.07149 2.01295 D76 -2.18319 0.00071 0.00000 -0.05102 -0.05079 -2.23398 D77 -2.10177 -0.00016 0.00000 -0.06301 -0.06325 -2.16502 D78 0.00067 -0.00045 0.00000 -0.08171 -0.08172 -0.08105 D79 2.01623 0.00032 0.00000 -0.06114 -0.06102 1.95520 D80 2.14344 -0.00019 0.00000 -0.05262 -0.05301 2.09043 D81 -2.03731 -0.00048 0.00000 -0.07132 -0.07148 -2.10879 D82 -0.02175 0.00029 0.00000 -0.05074 -0.05078 -0.07254 D83 0.00556 -0.00026 0.00000 -0.02288 -0.02250 -0.01694 D84 -3.11433 -0.00046 0.00000 -0.05034 -0.04891 3.11994 D85 -0.02219 0.00011 0.00000 0.01742 0.01699 -0.00520 D86 3.11232 0.00065 0.00000 0.02604 0.02534 3.13766 Item Value Threshold Converged? Maximum Force 0.009513 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.236988 0.001800 NO RMS Displacement 0.062359 0.001200 NO Predicted change in Energy=-2.492932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173940 0.645396 -0.546503 2 1 0 1.590508 1.183686 -1.409994 3 6 0 1.066412 -0.745679 -0.566585 4 1 0 1.391519 -1.316100 -1.448645 5 6 0 0.552333 1.337861 0.492641 6 1 0 0.448472 2.435060 0.458344 7 6 0 0.358392 -1.364849 0.464793 8 1 0 0.104385 -2.435195 0.393110 9 6 0 -1.561702 -0.578770 -0.119401 10 1 0 -1.579076 -1.293559 -0.947117 11 6 0 -1.433656 0.820771 -0.245590 12 1 0 -1.250079 1.365580 -1.174713 13 6 0 0.489401 0.726292 1.851963 14 1 0 1.406515 1.059028 2.414080 15 1 0 -0.391776 1.135679 2.417598 16 6 0 0.434905 -0.795254 1.837651 17 1 0 1.367000 -1.206413 2.317368 18 1 0 -0.430140 -1.155488 2.459041 19 6 0 -2.219883 1.432493 0.855534 20 6 0 -2.390479 -0.823055 1.095240 21 8 0 -2.483205 2.572257 1.199654 22 8 0 -2.791137 -1.815161 1.680767 23 8 0 -2.771620 0.412926 1.652584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099501 0.000000 3 C 1.395369 2.169900 0.000000 4 H 2.169946 2.507991 1.099594 0.000000 5 C 1.394892 2.172923 2.393193 3.393573 0.000000 6 H 2.176906 2.522076 3.398445 4.312441 1.102638 7 C 2.393516 3.395286 1.395853 2.175081 2.709802 8 H 3.393649 4.307672 2.168173 2.510209 3.800857 9 C 3.027330 3.835141 2.671107 3.321455 2.918426 10 H 3.391037 4.049353 2.728293 3.012719 3.679699 11 C 2.630753 3.260845 2.967683 3.741013 2.180945 12 H 2.605605 2.856112 3.192705 3.774187 2.455509 13 C 2.495552 3.473041 2.889466 3.984872 1.491889 14 H 2.998373 3.830527 3.501000 4.534546 2.121156 15 H 3.387881 4.310709 3.817220 4.913166 2.153527 16 C 2.881984 3.974773 2.486284 3.462100 2.524484 17 H 3.415878 4.433481 2.935952 3.767690 3.235219 18 H 3.853511 4.952189 3.400297 4.314423 3.323969 19 C 3.755431 4.440000 4.191252 5.089817 2.797468 20 C 4.190077 5.113850 3.836371 4.584535 3.700382 21 O 4.487378 5.033242 5.169921 6.094776 3.352327 22 O 5.170774 6.143671 4.590759 5.247561 4.746786 23 O 4.522994 5.385315 4.582310 5.471644 3.640006 6 7 8 9 10 6 H 0.000000 7 C 3.800982 0.000000 8 H 4.882831 1.102406 0.000000 9 C 3.668482 2.155449 2.546532 0.000000 10 H 4.470892 2.398406 2.435894 1.093774 0.000000 11 C 2.577568 2.914278 3.657160 1.411040 2.232416 12 H 2.587612 3.567968 4.328802 2.234119 2.689063 13 C 2.205389 2.512822 3.503068 3.129934 4.024084 14 H 2.576085 3.282295 4.241398 4.232165 5.074058 15 H 2.496615 3.260190 4.134715 3.277868 4.316502 16 C 3.512492 1.488298 2.210282 2.804167 3.472659 17 H 4.190465 2.115284 2.608998 3.861226 4.398161 18 H 4.203187 2.154678 2.488260 2.874264 3.597364 19 C 2.878023 3.824304 4.535975 2.329995 3.330398 20 C 4.368134 2.871810 3.052266 1.490604 2.247437 21 O 3.027060 4.910752 5.693918 3.538084 4.513381 22 O 5.482131 3.406010 3.229017 2.506148 2.940567 23 O 3.985503 3.790554 4.239041 2.363745 3.330571 11 12 13 14 15 11 C 0.000000 12 H 1.092605 0.000000 13 C 2.847246 3.548978 0.000000 14 H 3.898357 4.475589 1.125960 0.000000 15 H 2.877021 3.700572 1.124284 1.799927 0.000000 16 C 3.231556 4.072187 1.522589 2.171327 2.179047 17 H 4.303708 5.065459 2.173046 2.267849 2.930655 18 H 3.496809 4.498027 2.180640 2.877395 2.291863 19 C 1.484867 2.250977 2.971836 3.964757 2.422832 20 C 2.327123 3.353106 3.356608 4.438326 3.095171 21 O 2.501597 2.935010 3.559422 4.346793 2.814466 22 O 3.535781 4.543758 4.153338 5.139941 3.873927 23 O 2.357871 3.349067 3.282105 4.295828 2.602168 16 17 18 19 20 16 C 0.000000 17 H 1.126047 0.000000 18 H 1.124365 1.803434 0.000000 19 C 3.602126 4.686845 3.531580 0.000000 20 C 2.921428 3.969787 2.411098 2.274656 0.000000 21 O 4.501393 5.509238 4.438154 1.219351 3.398182 22 O 3.387059 4.250404 2.572000 3.399205 1.219689 23 O 3.431582 4.493592 2.931352 1.406848 1.408385 21 22 23 21 O 0.000000 22 O 4.424446 0.000000 23 O 2.225093 2.228350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.251295 -0.920464 -0.550046 2 1 0 -2.818408 -1.616467 -1.184762 3 6 0 -2.371188 0.457871 -0.731351 4 1 0 -3.029203 0.860761 -1.514807 5 6 0 -1.248249 -1.386957 0.299664 6 1 0 -0.991002 -2.458555 0.335877 7 6 0 -1.491951 1.290743 -0.037326 8 1 0 -1.439729 2.363951 -0.283895 9 6 0 0.263099 0.665768 -1.121377 10 1 0 -0.078496 1.258619 -1.974713 11 6 0 0.321261 -0.743172 -1.070994 12 1 0 -0.045062 -1.426884 -1.840494 13 6 0 -0.877272 -0.593501 1.507364 14 1 0 -1.521409 -0.953194 2.357949 15 1 0 0.184890 -0.815036 1.801895 16 6 0 -1.065558 0.907670 1.336164 17 1 0 -1.863484 1.266749 2.044935 18 1 0 -0.120954 1.448820 1.617369 19 6 0 1.485362 -1.102327 -0.222049 20 6 0 1.368808 1.169062 -0.257662 21 8 0 2.012461 -2.145554 0.125314 22 8 0 1.767667 2.271857 0.077594 23 8 0 2.085466 0.074082 0.262884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276826 0.8775672 0.6733676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5929471847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.015973 -0.003719 0.003584 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498314137034E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9989 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 -0.000688623 0.000168690 -0.000883166 2 1 0.000132894 0.000120773 -0.000030572 3 6 -0.000542213 0.000427212 -0.001246721 4 1 -0.000022649 -0.000020763 0.000156342 5 6 -0.001105194 -0.001119764 0.001295118 6 1 -0.000155449 -0.000460925 -0.000617550 7 6 -0.000937861 -0.001086145 -0.000445934 8 1 -0.000207104 0.000076849 0.000719734 9 6 0.001278447 -0.001184011 -0.001107142 10 1 0.000434562 0.000028643 0.000392223 11 6 0.002740032 0.000790284 0.000180553 12 1 -0.000423576 0.000177517 0.000462395 13 6 -0.000166514 0.000840828 -0.000232645 14 1 0.000056450 -0.000156166 -0.000194906 15 1 0.000033386 0.000002921 0.000079855 16 6 -0.000319687 0.000926979 0.000804100 17 1 -0.000110974 0.000227897 0.000426130 18 1 0.000694140 0.000036062 0.000151339 19 6 0.000170320 0.001051992 -0.000282069 20 6 -0.000062239 -0.000608485 -0.001128143 21 8 0.000146878 0.004191367 0.000224618 22 8 -0.000764624 -0.002478671 0.000339578 23 8 -0.000180402 -0.001953082 0.000936864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191367 RMS 0.000928260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003949466 RMS 0.000694157 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 18 20 21 27 28 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 --- -0.09218 0.00205 0.00355 0.00690 0.00882 Eigenvalues --- 0.01050 0.01119 0.01336 0.01827 0.02134 Eigenvalues --- 0.02250 0.02663 0.02939 0.03094 0.03265 Eigenvalues --- 0.03479 0.03575 0.03651 0.03824 0.03960 Eigenvalues --- 0.04047 0.04266 0.04337 0.04901 0.05733 Eigenvalues --- 0.06478 0.06514 0.06659 0.07376 0.08163 Eigenvalues --- 0.08985 0.09558 0.09986 0.10274 0.11114 Eigenvalues --- 0.11745 0.13614 0.14801 0.16449 0.21645 Eigenvalues --- 0.27208 0.30129 0.31648 0.31850 0.34440 Eigenvalues --- 0.36759 0.37824 0.39083 0.39500 0.39903 Eigenvalues --- 0.40122 0.40234 0.40592 0.40700 0.40904 Eigenvalues --- 0.42812 0.44887 0.45591 0.48722 0.52767 Eigenvalues --- 0.66331 0.96315 0.96770 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61907 -0.57967 0.13596 -0.12749 0.12224 D7 D16 D65 D13 D10 1 0.11187 -0.11127 0.10739 -0.10603 0.10207 RFO step: Lambda0=5.021647815D-05 Lambda=-1.00275374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05715263 RMS(Int)= 0.00115591 Iteration 2 RMS(Cart)= 0.00160348 RMS(Int)= 0.00041856 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00041856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00013 0.00000 0.00034 0.00034 2.07810 R2 2.63686 -0.00023 0.00000 0.00341 0.00368 2.64055 R3 2.63596 0.00015 0.00000 -0.00319 -0.00299 2.63298 R4 2.07793 -0.00012 0.00000 -0.00004 -0.00004 2.07790 R5 2.63778 0.00062 0.00000 -0.00273 -0.00268 2.63510 R6 2.08368 -0.00042 0.00000 -0.00074 -0.00074 2.08294 R7 4.12139 -0.00214 0.00000 -0.01654 -0.01648 4.10491 R8 2.81926 -0.00050 0.00000 -0.00574 -0.00573 2.81353 R9 2.08325 -0.00007 0.00000 -0.00022 -0.00022 2.08302 R10 4.07321 -0.00120 0.00000 0.02497 0.02480 4.09801 R11 2.81248 0.00174 0.00000 0.00319 0.00311 2.81559 R12 2.06693 -0.00032 0.00000 -0.00235 -0.00235 2.06458 R13 2.66648 0.00191 0.00000 -0.00337 -0.00365 2.66283 R14 2.81683 -0.00009 0.00000 -0.00463 -0.00465 2.81218 R15 2.06472 -0.00038 0.00000 -0.00055 -0.00055 2.06417 R16 2.80599 0.00132 0.00000 0.00594 0.00590 2.81190 R17 2.12776 -0.00010 0.00000 0.00039 0.00039 2.12815 R18 2.12459 0.00002 0.00000 0.00057 0.00057 2.12516 R19 2.87728 0.00011 0.00000 -0.00179 -0.00187 2.87541 R20 2.12792 0.00001 0.00000 0.00023 0.00023 2.12815 R21 2.12474 -0.00046 0.00000 -0.00048 -0.00048 2.12426 R22 2.30424 0.00395 0.00000 0.00356 0.00356 2.30780 R23 2.65856 0.00340 0.00000 0.00770 0.00776 2.66632 R24 2.30488 0.00243 0.00000 0.00276 0.00276 2.30764 R25 2.66146 0.00150 0.00000 0.00290 0.00298 2.66444 A1 2.10130 0.00010 0.00000 -0.00148 -0.00142 2.09987 A2 2.10697 -0.00002 0.00000 0.00045 0.00055 2.10752 A3 2.06154 -0.00005 0.00000 0.00088 0.00067 2.06221 A4 2.10125 0.00013 0.00000 -0.00026 -0.00018 2.10107 A5 2.06084 0.00002 0.00000 -0.00072 -0.00108 2.05976 A6 2.10897 -0.00012 0.00000 -0.00043 -0.00025 2.10873 A7 2.10922 -0.00045 0.00000 -0.00945 -0.00940 2.09982 A8 1.60673 -0.00064 0.00000 0.00416 0.00368 1.61041 A9 2.08756 0.00060 0.00000 0.00762 0.00775 2.09531 A10 1.71088 -0.00025 0.00000 -0.00672 -0.00605 1.70482 A11 2.01781 -0.00006 0.00000 0.00364 0.00351 2.02132 A12 1.74448 0.00070 0.00000 -0.00253 -0.00291 1.74157 A13 2.09382 0.00008 0.00000 0.00914 0.00902 2.10285 A14 1.66073 -0.00077 0.00000 -0.03812 -0.03858 1.62215 A15 2.07800 -0.00006 0.00000 0.00794 0.00807 2.08607 A16 1.70239 0.00005 0.00000 0.00093 0.00178 1.70417 A17 2.03020 0.00008 0.00000 -0.00752 -0.00773 2.02247 A18 1.72767 0.00052 0.00000 0.01581 0.01543 1.74310 A19 1.55172 0.00023 0.00000 0.00735 0.00815 1.55987 A20 1.88086 -0.00036 0.00000 -0.00097 -0.00297 1.87790 A21 1.78715 -0.00013 0.00000 -0.04793 -0.04709 1.74006 A22 2.19192 0.00021 0.00000 0.01037 0.01025 2.20217 A23 2.09523 -0.00071 0.00000 0.00363 0.00311 2.09834 A24 1.86072 0.00058 0.00000 0.00639 0.00633 1.86704 A25 1.86244 0.00017 0.00000 0.01125 0.00945 1.87188 A26 1.58742 -0.00013 0.00000 -0.01915 -0.01843 1.56899 A27 1.70467 -0.00028 0.00000 0.01954 0.02027 1.72493 A28 2.19674 -0.00005 0.00000 0.00285 0.00288 2.19962 A29 1.86946 0.00058 0.00000 0.00029 0.00038 1.86984 A30 2.11081 -0.00044 0.00000 -0.00750 -0.00753 2.10328 A31 1.87483 -0.00008 0.00000 0.00068 0.00073 1.87556 A32 1.92005 0.00003 0.00000 0.00288 0.00297 1.92302 A33 1.98514 0.00011 0.00000 -0.00454 -0.00477 1.98037 A34 1.85419 0.00006 0.00000 -0.00025 -0.00028 1.85391 A35 1.90621 -0.00011 0.00000 0.00052 0.00086 1.90707 A36 1.91831 -0.00002 0.00000 0.00095 0.00076 1.91907 A37 1.97465 -0.00031 0.00000 0.00720 0.00682 1.98147 A38 1.87108 0.00036 0.00000 0.00102 0.00114 1.87221 A39 1.92583 0.00028 0.00000 -0.00197 -0.00185 1.92398 A40 1.90843 -0.00017 0.00000 -0.00361 -0.00327 1.90516 A41 1.92038 0.00010 0.00000 -0.00116 -0.00129 1.91909 A42 1.85920 -0.00026 0.00000 -0.00200 -0.00206 1.85713 A43 2.35846 -0.00081 0.00000 -0.00711 -0.00704 2.35142 A44 1.90628 -0.00160 0.00000 -0.00581 -0.00595 1.90033 A45 2.01843 0.00241 0.00000 0.01290 0.01297 2.03140 A46 2.35623 -0.00077 0.00000 -0.00373 -0.00369 2.35254 A47 1.90616 -0.00045 0.00000 -0.00353 -0.00364 1.90252 A48 2.02079 0.00122 0.00000 0.00727 0.00730 2.02809 A49 1.88144 0.00090 0.00000 0.00338 0.00336 1.88480 D1 -0.00663 0.00006 0.00000 -0.00006 -0.00014 -0.00676 D2 -2.98294 -0.00012 0.00000 0.00947 0.00974 -2.97320 D3 2.96122 0.00030 0.00000 -0.00094 -0.00137 2.95984 D4 -0.01510 0.00011 0.00000 0.00859 0.00851 -0.00659 D5 0.02211 0.00037 0.00000 -0.00419 -0.00425 0.01786 D6 1.77818 -0.00039 0.00000 -0.01094 -0.01049 1.76769 D7 -2.71309 0.00014 0.00000 -0.01017 -0.01038 -2.72347 D8 -2.94514 0.00012 0.00000 -0.00311 -0.00281 -2.94795 D9 -1.18908 -0.00064 0.00000 -0.00986 -0.00905 -1.19812 D10 0.60284 -0.00011 0.00000 -0.00909 -0.00894 0.59390 D11 2.95808 0.00009 0.00000 -0.00348 -0.00398 2.95410 D12 1.18177 0.00047 0.00000 0.01666 0.01569 1.19746 D13 -0.62066 0.00034 0.00000 0.01903 0.01895 -0.60171 D14 -0.01747 -0.00012 0.00000 0.00608 0.00593 -0.01154 D15 -1.79378 0.00026 0.00000 0.02622 0.02561 -1.76818 D16 2.68697 0.00013 0.00000 0.02859 0.02886 2.71583 D17 1.14465 0.00018 0.00000 -0.07735 -0.07765 1.06700 D18 -1.09078 0.00024 0.00000 -0.07574 -0.07584 -1.16661 D19 3.07347 0.00074 0.00000 -0.06691 -0.06693 3.00654 D20 -3.01706 -0.00043 0.00000 -0.08706 -0.08730 -3.10437 D21 1.03069 -0.00036 0.00000 -0.08545 -0.08549 0.94520 D22 -1.08825 0.00014 0.00000 -0.07662 -0.07659 -1.16484 D23 -0.95929 -0.00039 0.00000 -0.08573 -0.08600 -1.04528 D24 3.08847 -0.00032 0.00000 -0.08412 -0.08418 3.00428 D25 0.96953 0.00018 0.00000 -0.07529 -0.07528 0.89425 D26 1.58011 0.00003 0.00000 -0.01498 -0.01477 1.56534 D27 -2.69204 0.00008 0.00000 -0.01341 -0.01316 -2.70520 D28 -0.53154 0.00016 0.00000 -0.01326 -0.01337 -0.54490 D29 -1.17563 -0.00009 0.00000 -0.01762 -0.01765 -1.19328 D30 0.83541 -0.00004 0.00000 -0.01605 -0.01604 0.81937 D31 2.99591 0.00004 0.00000 -0.01590 -0.01625 2.97966 D32 -2.99014 -0.00015 0.00000 -0.00963 -0.01018 -3.00031 D33 -0.97910 -0.00011 0.00000 -0.00805 -0.00856 -0.98767 D34 1.18140 -0.00003 0.00000 -0.00791 -0.00877 1.17263 D35 1.30715 -0.00028 0.00000 -0.08120 -0.08098 1.22617 D36 -0.91352 -0.00052 0.00000 -0.09496 -0.09451 -1.00803 D37 -2.87171 -0.00097 0.00000 -0.08083 -0.08063 -2.95235 D38 -0.80797 -0.00021 0.00000 -0.08277 -0.08283 -0.89080 D39 -3.02864 -0.00045 0.00000 -0.09653 -0.09635 -3.12499 D40 1.29635 -0.00090 0.00000 -0.08240 -0.08248 1.21387 D41 -2.87234 -0.00043 0.00000 -0.07890 -0.07895 -2.95129 D42 1.19017 -0.00067 0.00000 -0.09266 -0.09247 1.09770 D43 -0.76802 -0.00112 0.00000 -0.07853 -0.07860 -0.84662 D44 0.63866 -0.00034 0.00000 -0.03916 -0.03907 0.59958 D45 -1.46666 -0.00018 0.00000 -0.03975 -0.03996 -1.50663 D46 2.79864 -0.00022 0.00000 -0.03692 -0.03718 2.76145 D47 -2.92450 -0.00010 0.00000 -0.01353 -0.01326 -2.93776 D48 1.25337 0.00007 0.00000 -0.01412 -0.01415 1.23922 D49 -0.76452 0.00002 0.00000 -0.01129 -0.01137 -0.77589 D50 -1.12526 0.00026 0.00000 -0.00594 -0.00505 -1.13031 D51 3.05260 0.00043 0.00000 -0.00653 -0.00594 3.04667 D52 1.03472 0.00038 0.00000 -0.00370 -0.00316 1.03156 D53 -0.13184 0.00025 0.00000 0.09753 0.09762 -0.03422 D54 1.67971 0.00019 0.00000 0.08272 0.08228 1.76199 D55 -1.94319 0.00027 0.00000 0.07124 0.07104 -1.87214 D56 -1.90874 0.00013 0.00000 0.08366 0.08427 -1.82447 D57 -0.09719 0.00007 0.00000 0.06885 0.06893 -0.02825 D58 2.56310 0.00015 0.00000 0.05737 0.05770 2.62080 D59 1.77613 0.00021 0.00000 0.04560 0.04588 1.82201 D60 -2.69550 0.00014 0.00000 0.03078 0.03054 -2.66496 D61 -0.03522 0.00022 0.00000 0.01930 0.01930 -0.01591 D62 -1.14391 -0.00031 0.00000 -0.02963 -0.03075 -1.17466 D63 1.99930 -0.00050 0.00000 -0.03957 -0.04085 1.95846 D64 0.53166 -0.00032 0.00000 -0.04885 -0.04867 0.48299 D65 -2.60832 -0.00051 0.00000 -0.05879 -0.05877 -2.66708 D66 -3.11706 -0.00007 0.00000 -0.01087 -0.01043 -3.12749 D67 0.02616 -0.00026 0.00000 -0.02081 -0.02053 0.00562 D68 1.25810 -0.00038 0.00000 -0.02770 -0.02668 1.23142 D69 -1.88952 -0.00042 0.00000 -0.03174 -0.03042 -1.91993 D70 -3.10203 -0.00016 0.00000 -0.00813 -0.00858 -3.11060 D71 0.03354 -0.00019 0.00000 -0.01216 -0.01232 0.02123 D72 -0.41316 0.00003 0.00000 -0.01563 -0.01577 -0.42892 D73 2.72242 0.00000 0.00000 -0.01967 -0.01951 2.70291 D74 -0.07101 -0.00003 0.00000 0.03436 0.03434 -0.03667 D75 2.01295 0.00011 0.00000 0.03779 0.03792 2.05087 D76 -2.23398 -0.00025 0.00000 0.03259 0.03279 -2.20119 D77 -2.16502 0.00008 0.00000 0.03610 0.03593 -2.12908 D78 -0.08105 0.00022 0.00000 0.03953 0.03951 -0.04155 D79 1.95520 -0.00014 0.00000 0.03433 0.03437 1.98958 D80 2.09043 0.00008 0.00000 0.03555 0.03535 2.12578 D81 -2.10879 0.00021 0.00000 0.03898 0.03892 -2.06987 D82 -0.07254 -0.00014 0.00000 0.03378 0.03379 -0.03875 D83 -0.01694 0.00001 0.00000 -0.00106 -0.00070 -0.01763 D84 3.11994 -0.00002 0.00000 -0.00428 -0.00373 3.11622 D85 -0.00520 0.00015 0.00000 0.01336 0.01292 0.00772 D86 3.13766 0.00001 0.00000 0.00557 0.00494 -3.14058 Item Value Threshold Converged? Maximum Force 0.003949 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.266200 0.001800 NO RMS Displacement 0.057314 0.001200 NO Predicted change in Energy=-5.792383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163854 0.618077 -0.564702 2 1 0 1.566062 1.131809 -1.449918 3 6 0 1.046221 -0.774203 -0.550003 4 1 0 1.348668 -1.367140 -1.425227 5 6 0 0.568750 1.339109 0.468391 6 1 0 0.479197 2.435685 0.401731 7 6 0 0.346120 -1.361287 0.503392 8 1 0 0.075597 -2.429298 0.468603 9 6 0 -1.554655 -0.560384 -0.166175 10 1 0 -1.528680 -1.243522 -1.018390 11 6 0 -1.430536 0.842197 -0.220435 12 1 0 -1.266314 1.438315 -1.120892 13 6 0 0.512914 0.766368 1.841544 14 1 0 1.449353 1.085946 2.379321 15 1 0 -0.345954 1.213255 2.413674 16 6 0 0.415953 -0.752012 1.861275 17 1 0 1.327458 -1.173955 2.370565 18 1 0 -0.468445 -1.072003 2.476962 19 6 0 -2.209331 1.395664 0.920298 20 6 0 -2.392587 -0.876718 1.022259 21 8 0 -2.461131 2.520526 1.323652 22 8 0 -2.797833 -1.905811 1.539900 23 8 0 -2.763651 0.326891 1.655996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099682 0.000000 3 C 1.397318 2.170936 0.000000 4 H 2.171577 2.508508 1.099575 0.000000 5 C 1.393311 2.171984 2.393991 3.393794 0.000000 6 H 2.169435 2.511966 3.395688 4.307578 1.102244 7 C 2.393198 3.393996 1.394435 2.173639 2.709783 8 H 3.396839 4.310881 2.172328 2.517039 3.800538 9 C 2.989630 3.774969 2.637727 3.265785 2.918835 10 H 3.304713 3.925028 2.658903 2.908596 3.644134 11 C 2.626712 3.251939 2.975852 3.749222 2.172223 12 H 2.624473 2.867849 3.250995 3.847249 2.429635 13 C 2.497144 3.475110 2.894352 3.990254 1.488858 14 H 2.994608 3.831292 3.493366 4.527952 2.119246 15 H 3.391826 4.311588 3.830343 4.926190 2.153289 16 C 2.884764 3.979388 2.492387 3.471230 2.517193 17 H 3.442954 4.468732 2.961184 3.800764 3.241819 18 H 3.843500 4.941295 3.397855 4.314637 3.305086 19 C 3.766729 4.465551 4.179561 5.078772 2.815165 20 C 4.171467 5.081018 3.782581 4.497520 3.739810 21 O 4.508404 5.083258 5.164043 6.097938 3.362648 22 O 5.147264 6.099978 4.519401 5.125975 4.797033 23 O 4.521237 5.388972 4.538058 5.410623 3.679659 6 7 8 9 10 6 H 0.000000 7 C 3.800663 0.000000 8 H 4.882153 1.102289 0.000000 9 C 3.665447 2.168574 2.559982 0.000000 10 H 4.425480 2.417553 2.488156 1.092531 0.000000 11 C 2.563860 2.921605 3.666864 1.409107 2.235305 12 H 2.521892 3.616077 4.391543 2.233701 2.696588 13 C 2.204725 2.519005 3.505495 3.172704 4.048084 14 H 2.583381 3.274932 4.230247 4.267788 5.083261 15 H 2.494619 3.279697 4.150807 3.355946 4.383339 16 C 3.506519 1.489946 2.206506 2.833826 3.509366 17 H 4.198256 2.117652 2.600096 3.888199 4.432537 18 H 4.184314 2.154572 2.484298 2.903064 3.656639 19 C 2.928948 3.782184 4.478310 2.331340 3.344712 20 C 4.427664 2.829231 2.967992 1.488144 2.246137 21 O 3.082639 4.860242 5.627331 3.540238 4.530197 22 O 5.557242 3.354892 3.111000 2.503270 2.931591 23 O 4.066479 3.721440 4.131321 2.359922 3.338217 11 12 13 14 15 11 C 0.000000 12 H 1.092313 0.000000 13 C 2.834521 3.520397 0.000000 14 H 3.887404 4.444154 1.126167 0.000000 15 H 2.872723 3.659355 1.124587 1.800143 0.000000 16 C 3.206952 4.064588 1.521600 2.171261 2.178972 17 H 4.287736 5.073645 2.169838 2.263203 2.915637 18 H 3.444668 4.459019 2.178631 2.888638 2.289413 19 C 1.487992 2.248902 2.941993 3.951030 2.394915 20 C 2.329056 3.349771 3.436990 4.522629 3.239249 21 O 2.502622 2.928236 3.491450 4.297015 2.714973 22 O 3.538337 4.539664 4.265276 5.262493 4.062483 23 O 2.358756 3.344905 3.311110 4.341517 2.684209 16 17 18 19 20 16 C 0.000000 17 H 1.126168 0.000000 18 H 1.124111 1.801938 0.000000 19 C 3.519952 4.605984 3.397538 0.000000 20 C 2.933837 3.967999 2.420046 2.282038 0.000000 21 O 4.390461 5.394314 4.266988 1.221234 3.411276 22 O 3.429717 4.271258 2.645633 3.410275 1.221151 23 O 3.363934 4.415917 2.810492 1.410956 1.409960 21 22 23 21 O 0.000000 22 O 4.444388 0.000000 23 O 2.239197 2.235980 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.280076 -0.781114 -0.630160 2 1 0 -2.868763 -1.385172 -1.335754 3 6 0 -2.324359 0.614278 -0.688614 4 1 0 -2.942831 1.119896 -1.444199 5 6 0 -1.322266 -1.374764 0.189288 6 1 0 -1.131562 -2.458601 0.127072 7 6 0 -1.411425 1.331497 0.083784 8 1 0 -1.288661 2.417432 -0.060144 9 6 0 0.277611 0.688949 -1.114966 10 1 0 -0.082623 1.313581 -1.935753 11 6 0 0.305004 -0.719703 -1.091898 12 1 0 -0.053569 -1.382331 -1.882782 13 6 0 -0.920972 -0.718004 1.463780 14 1 0 -1.608272 -1.098150 2.270848 15 1 0 0.115888 -1.040292 1.756609 16 6 0 -0.997797 0.800812 1.413154 17 1 0 -1.755336 1.157839 2.166095 18 1 0 -0.011791 1.245258 1.719562 19 6 0 1.449881 -1.121856 -0.230708 20 6 0 1.392860 1.159394 -0.249246 21 8 0 1.939200 -2.189129 0.105311 22 8 0 1.814279 2.253484 0.092196 23 8 0 2.073617 0.039844 0.271489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183214 0.8845361 0.6773351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7725500256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.024618 0.000258 0.015075 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503347013878E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 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 0.000276555 -0.000553227 -0.000560842 2 1 0.000154690 0.000010527 0.000148453 3 6 -0.000671601 -0.000070458 0.000073246 4 1 0.000234644 0.000009886 0.000233071 5 6 0.000564135 0.001042674 -0.000330798 6 1 -0.000171936 0.000206824 0.000071874 7 6 0.001199747 -0.000155898 0.000025666 8 1 -0.000132059 0.000104276 0.000010750 9 6 -0.000406485 -0.000452631 -0.000047186 10 1 0.000280744 0.000145102 -0.000239833 11 6 -0.000397232 0.000496013 -0.000132049 12 1 -0.000215789 0.000106650 -0.000122434 13 6 -0.000043593 0.000056247 0.000364643 14 1 0.000010305 -0.000151238 -0.000135704 15 1 0.000375231 0.000018803 0.000135558 16 6 -0.000211301 -0.000303202 0.000149002 17 1 -0.000085475 -0.000089326 0.000059974 18 1 0.000160453 -0.000099262 0.000047172 19 6 -0.000897401 -0.000027451 -0.000107962 20 6 -0.000072322 -0.000314278 0.000838762 21 8 0.000287566 -0.002329638 0.000013761 22 8 -0.000189450 0.001433271 -0.000635553 23 8 -0.000049425 0.000916339 0.000140431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329638 RMS 0.000488547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200545 RMS 0.000342624 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 12 20 21 23 26 28 29 30 31 32 33 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 --- -0.09184 0.00185 0.00288 0.00739 0.00886 Eigenvalues --- 0.01085 0.01206 0.01365 0.01836 0.02115 Eigenvalues --- 0.02257 0.02665 0.02919 0.03092 0.03252 Eigenvalues --- 0.03457 0.03554 0.03677 0.03815 0.03938 Eigenvalues --- 0.04021 0.04250 0.04338 0.04887 0.05719 Eigenvalues --- 0.06474 0.06542 0.06657 0.07379 0.08148 Eigenvalues --- 0.08957 0.09570 0.09966 0.10261 0.10891 Eigenvalues --- 0.11675 0.13545 0.14805 0.16414 0.21677 Eigenvalues --- 0.27260 0.30134 0.31638 0.31901 0.34432 Eigenvalues --- 0.36787 0.37767 0.39052 0.39511 0.39902 Eigenvalues --- 0.40119 0.40231 0.40591 0.40698 0.40903 Eigenvalues --- 0.42787 0.44878 0.45630 0.48643 0.52669 Eigenvalues --- 0.66122 0.96330 0.96935 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.62022 -0.58278 0.13671 -0.12839 0.12328 D7 D16 D28 D13 D65 1 0.11176 -0.10748 -0.10679 -0.10499 0.10279 RFO step: Lambda0=6.271912193D-06 Lambda=-1.83590356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02450662 RMS(Int)= 0.00021693 Iteration 2 RMS(Cart)= 0.00029043 RMS(Int)= 0.00005616 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 -0.00006 0.00000 -0.00041 -0.00041 2.07769 R2 2.64055 0.00008 0.00000 -0.00061 -0.00057 2.63998 R3 2.63298 0.00058 0.00000 0.00283 0.00285 2.63583 R4 2.07790 -0.00013 0.00000 -0.00018 -0.00018 2.07771 R5 2.63510 -0.00021 0.00000 -0.00041 -0.00039 2.63471 R6 2.08294 0.00022 0.00000 0.00001 0.00001 2.08295 R7 4.10491 0.00092 0.00000 -0.00438 -0.00439 4.10052 R8 2.81353 0.00061 0.00000 0.00242 0.00241 2.81594 R9 2.08302 -0.00007 0.00000 -0.00021 -0.00021 2.08282 R10 4.09801 0.00082 0.00000 0.00544 0.00543 4.10344 R11 2.81559 0.00002 0.00000 -0.00067 -0.00067 2.81492 R12 2.06458 0.00010 0.00000 0.00021 0.00021 2.06479 R13 2.66283 0.00014 0.00000 0.00254 0.00247 2.66530 R14 2.81218 0.00044 0.00000 -0.00043 -0.00045 2.81173 R15 2.06417 0.00013 0.00000 0.00061 0.00061 2.06479 R16 2.81190 -0.00010 0.00000 0.00053 0.00053 2.81243 R17 2.12815 -0.00010 0.00000 -0.00007 -0.00007 2.12807 R18 2.12516 -0.00021 0.00000 -0.00108 -0.00108 2.12408 R19 2.87541 0.00030 0.00000 0.00109 0.00108 2.87649 R20 2.12815 -0.00001 0.00000 0.00005 0.00005 2.12820 R21 2.12426 -0.00007 0.00000 -0.00028 -0.00028 2.12399 R22 2.30780 -0.00220 0.00000 -0.00182 -0.00182 2.30598 R23 2.66632 -0.00129 0.00000 -0.00344 -0.00341 2.66291 R24 2.30764 -0.00141 0.00000 -0.00171 -0.00171 2.30593 R25 2.66444 -0.00049 0.00000 -0.00046 -0.00044 2.66400 A1 2.09987 0.00012 0.00000 0.00127 0.00127 2.10115 A2 2.10752 0.00004 0.00000 -0.00019 -0.00018 2.10734 A3 2.06221 -0.00015 0.00000 -0.00025 -0.00029 2.06192 A4 2.10107 -0.00014 0.00000 -0.00015 -0.00014 2.10092 A5 2.05976 0.00029 0.00000 0.00199 0.00195 2.06171 A6 2.10873 -0.00013 0.00000 -0.00080 -0.00079 2.10794 A7 2.09982 0.00027 0.00000 0.00385 0.00385 2.10367 A8 1.61041 -0.00012 0.00000 0.00857 0.00852 1.61893 A9 2.09531 -0.00030 0.00000 -0.00667 -0.00668 2.08863 A10 1.70482 0.00002 0.00000 -0.00219 -0.00212 1.70270 A11 2.02132 0.00000 0.00000 0.00069 0.00069 2.02201 A12 1.74157 0.00018 0.00000 -0.00104 -0.00108 1.74049 A13 2.10285 0.00002 0.00000 0.00147 0.00147 2.10432 A14 1.62215 -0.00019 0.00000 -0.00491 -0.00496 1.61719 A15 2.08607 0.00006 0.00000 0.00076 0.00076 2.08683 A16 1.70417 -0.00005 0.00000 -0.00253 -0.00244 1.70173 A17 2.02247 -0.00010 0.00000 -0.00034 -0.00035 2.02212 A18 1.74310 0.00029 0.00000 0.00291 0.00285 1.74595 A19 1.55987 -0.00015 0.00000 0.00398 0.00407 1.56394 A20 1.87790 0.00007 0.00000 -0.00201 -0.00224 1.87566 A21 1.74006 0.00047 0.00000 -0.00189 -0.00179 1.73827 A22 2.20217 -0.00002 0.00000 -0.00646 -0.00645 2.19572 A23 2.09834 0.00026 0.00000 0.00597 0.00597 2.10431 A24 1.86704 -0.00039 0.00000 0.00051 0.00052 1.86756 A25 1.87188 -0.00009 0.00000 0.00334 0.00310 1.87498 A26 1.56899 -0.00018 0.00000 -0.00525 -0.00516 1.56383 A27 1.72493 0.00055 0.00000 0.01432 0.01446 1.73940 A28 2.19962 0.00021 0.00000 -0.00049 -0.00047 2.19915 A29 1.86984 -0.00048 0.00000 -0.00344 -0.00348 1.86636 A30 2.10328 0.00018 0.00000 -0.00141 -0.00143 2.10185 A31 1.87556 -0.00004 0.00000 -0.00245 -0.00241 1.87316 A32 1.92302 0.00004 0.00000 0.00103 0.00106 1.92408 A33 1.98037 0.00012 0.00000 0.00160 0.00149 1.98187 A34 1.85391 -0.00003 0.00000 0.00065 0.00064 1.85454 A35 1.90707 -0.00003 0.00000 -0.00174 -0.00168 1.90539 A36 1.91907 -0.00007 0.00000 0.00074 0.00074 1.91980 A37 1.98147 -0.00011 0.00000 -0.00008 -0.00017 1.98130 A38 1.87221 -0.00007 0.00000 -0.00067 -0.00066 1.87155 A39 1.92398 0.00011 0.00000 0.00091 0.00095 1.92492 A40 1.90516 0.00011 0.00000 0.00067 0.00074 1.90590 A41 1.91909 0.00005 0.00000 0.00096 0.00094 1.92003 A42 1.85713 -0.00010 0.00000 -0.00197 -0.00198 1.85516 A43 2.35142 0.00043 0.00000 0.00289 0.00288 2.35430 A44 1.90033 0.00091 0.00000 0.00386 0.00383 1.90417 A45 2.03140 -0.00133 0.00000 -0.00668 -0.00668 2.02472 A46 2.35254 0.00028 0.00000 0.00185 0.00186 2.35441 A47 1.90252 0.00039 0.00000 0.00098 0.00091 1.90343 A48 2.02809 -0.00067 0.00000 -0.00276 -0.00275 2.02534 A49 1.88480 -0.00043 0.00000 -0.00164 -0.00164 1.88316 D1 -0.00676 0.00000 0.00000 0.00555 0.00555 -0.00121 D2 -2.97320 -0.00015 0.00000 -0.00096 -0.00094 -2.97414 D3 2.95984 0.00008 0.00000 0.01078 0.01074 2.97059 D4 -0.00659 -0.00007 0.00000 0.00426 0.00425 -0.00234 D5 0.01786 0.00005 0.00000 0.00475 0.00474 0.02259 D6 1.76769 0.00004 0.00000 0.00791 0.00800 1.77569 D7 -2.72347 0.00013 0.00000 0.01072 0.01067 -2.71280 D8 -2.94795 -0.00004 0.00000 -0.00064 -0.00062 -2.94858 D9 -1.19812 -0.00005 0.00000 0.00251 0.00264 -1.19548 D10 0.59390 0.00004 0.00000 0.00532 0.00531 0.59921 D11 2.95410 -0.00005 0.00000 -0.00570 -0.00573 2.94837 D12 1.19746 0.00012 0.00000 0.00001 -0.00008 1.19738 D13 -0.60171 -0.00011 0.00000 -0.00060 -0.00060 -0.60231 D14 -0.01154 -0.00020 0.00000 -0.01232 -0.01232 -0.02386 D15 -1.76818 -0.00002 0.00000 -0.00660 -0.00667 -1.77484 D16 2.71583 -0.00026 0.00000 -0.00722 -0.00719 2.70865 D17 1.06700 -0.00011 0.00000 -0.03180 -0.03183 1.03517 D18 -1.16661 -0.00025 0.00000 -0.03002 -0.03004 -1.19665 D19 3.00654 -0.00045 0.00000 -0.02895 -0.02895 2.97758 D20 -3.10437 0.00014 0.00000 -0.02662 -0.02664 -3.13101 D21 0.94520 0.00000 0.00000 -0.02484 -0.02484 0.92036 D22 -1.16484 -0.00019 0.00000 -0.02376 -0.02376 -1.18860 D23 -1.04528 0.00019 0.00000 -0.02673 -0.02674 -1.07203 D24 3.00428 0.00005 0.00000 -0.02495 -0.02495 2.97933 D25 0.89425 -0.00014 0.00000 -0.02388 -0.02386 0.87038 D26 1.56534 -0.00007 0.00000 -0.02362 -0.02359 1.54175 D27 -2.70520 -0.00010 0.00000 -0.02367 -0.02362 -2.72882 D28 -0.54490 -0.00008 0.00000 -0.02074 -0.02074 -0.56565 D29 -1.19328 -0.00006 0.00000 -0.01872 -0.01873 -1.21201 D30 0.81937 -0.00009 0.00000 -0.01876 -0.01876 0.80060 D31 2.97966 -0.00006 0.00000 -0.01583 -0.01588 2.96378 D32 -3.00031 -0.00017 0.00000 -0.01584 -0.01592 -3.01623 D33 -0.98767 -0.00020 0.00000 -0.01589 -0.01595 -1.00361 D34 1.17263 -0.00018 0.00000 -0.01296 -0.01307 1.15956 D35 1.22617 -0.00016 0.00000 -0.03464 -0.03461 1.19155 D36 -1.00803 -0.00009 0.00000 -0.02879 -0.02876 -1.03679 D37 -2.95235 0.00012 0.00000 -0.02796 -0.02791 -2.98026 D38 -0.89080 -0.00013 0.00000 -0.03485 -0.03486 -0.92566 D39 -3.12499 -0.00006 0.00000 -0.02901 -0.02900 3.12919 D40 1.21387 0.00015 0.00000 -0.02817 -0.02816 1.18571 D41 -2.95129 -0.00009 0.00000 -0.03452 -0.03453 -2.98582 D42 1.09770 -0.00002 0.00000 -0.02868 -0.02867 1.06903 D43 -0.84662 0.00019 0.00000 -0.02784 -0.02783 -0.87445 D44 0.59958 0.00002 0.00000 -0.01552 -0.01549 0.58409 D45 -1.50663 -0.00001 0.00000 -0.01585 -0.01586 -1.52249 D46 2.76145 0.00009 0.00000 -0.01361 -0.01364 2.74781 D47 -2.93776 -0.00002 0.00000 -0.01024 -0.01018 -2.94794 D48 1.23922 -0.00005 0.00000 -0.01057 -0.01056 1.22866 D49 -0.77589 0.00005 0.00000 -0.00833 -0.00834 -0.78423 D50 -1.13031 0.00006 0.00000 -0.01168 -0.01156 -1.14187 D51 3.04667 0.00003 0.00000 -0.01201 -0.01193 3.03474 D52 1.03156 0.00012 0.00000 -0.00978 -0.00971 1.02185 D53 -0.03422 0.00009 0.00000 0.03467 0.03469 0.00047 D54 1.76199 -0.00012 0.00000 0.03019 0.03013 1.79213 D55 -1.87214 -0.00030 0.00000 0.01864 0.01861 -1.85353 D56 -1.82447 0.00025 0.00000 0.03417 0.03424 -1.79023 D57 -0.02825 0.00004 0.00000 0.02969 0.02969 0.00143 D58 2.62080 -0.00014 0.00000 0.01814 0.01816 2.63896 D59 1.82201 0.00048 0.00000 0.03193 0.03197 1.85397 D60 -2.66496 0.00028 0.00000 0.02745 0.02741 -2.63755 D61 -0.01591 0.00009 0.00000 0.01590 0.01589 -0.00003 D62 -1.17466 -0.00024 0.00000 -0.02780 -0.02795 -1.20261 D63 1.95846 0.00004 0.00000 -0.01652 -0.01671 1.94175 D64 0.48299 -0.00008 0.00000 -0.02291 -0.02290 0.46009 D65 -2.66708 0.00020 0.00000 -0.01163 -0.01165 -2.67874 D66 -3.12749 -0.00038 0.00000 -0.02501 -0.02496 3.13074 D67 0.00562 -0.00010 0.00000 -0.01373 -0.01372 -0.00809 D68 1.23142 -0.00009 0.00000 -0.03161 -0.03147 1.19995 D69 -1.91993 -0.00002 0.00000 -0.02128 -0.02111 -1.94104 D70 -3.11060 -0.00011 0.00000 -0.02337 -0.02344 -3.13405 D71 0.02123 -0.00003 0.00000 -0.01304 -0.01308 0.00814 D72 -0.42892 -0.00025 0.00000 -0.03379 -0.03382 -0.46275 D73 2.70291 -0.00018 0.00000 -0.02347 -0.02346 2.67944 D74 -0.03667 0.00010 0.00000 0.02458 0.02460 -0.01207 D75 2.05087 0.00002 0.00000 0.02415 0.02418 2.07504 D76 -2.20119 -0.00001 0.00000 0.02271 0.02275 -2.17844 D77 -2.12908 0.00009 0.00000 0.02787 0.02786 -2.10122 D78 -0.04155 0.00001 0.00000 0.02743 0.02744 -0.01411 D79 1.98958 -0.00001 0.00000 0.02600 0.02602 2.01559 D80 2.12578 0.00018 0.00000 0.02767 0.02765 2.15343 D81 -2.06987 0.00010 0.00000 0.02724 0.02722 -2.04265 D82 -0.03875 0.00008 0.00000 0.02580 0.02580 -0.01294 D83 -0.01763 -0.00003 0.00000 0.00435 0.00443 -0.01321 D84 3.11622 0.00004 0.00000 0.01259 0.01264 3.12886 D85 0.00772 0.00008 0.00000 0.00552 0.00547 0.01318 D86 -3.14058 0.00030 0.00000 0.01446 0.01435 -3.12623 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.113070 0.001800 NO RMS Displacement 0.024502 0.001200 NO Predicted change in Energy=-9.231127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165526 0.609374 -0.573272 2 1 0 1.570805 1.112547 -1.462875 3 6 0 1.046157 -0.782169 -0.541360 4 1 0 1.355402 -1.386659 -1.406121 5 6 0 0.572791 1.344173 0.453500 6 1 0 0.482977 2.440162 0.377997 7 6 0 0.343691 -1.357515 0.516654 8 1 0 0.067634 -2.424277 0.491923 9 6 0 -1.552937 -0.557755 -0.174992 10 1 0 -1.509201 -1.223016 -1.040658 11 6 0 -1.433449 0.847222 -0.207184 12 1 0 -1.282644 1.458694 -1.100055 13 6 0 0.529910 0.782194 1.832933 14 1 0 1.481478 1.090405 2.350320 15 1 0 -0.310513 1.247559 2.416489 16 6 0 0.410549 -0.734879 1.868225 17 1 0 1.311249 -1.165228 2.389621 18 1 0 -0.482320 -1.036271 2.480797 19 6 0 -2.213738 1.375161 0.944936 20 6 0 -2.406281 -0.895138 0.996261 21 8 0 -2.456030 2.487831 1.383486 22 8 0 -2.832883 -1.930339 1.481414 23 8 0 -2.777143 0.295432 1.653782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099467 0.000000 3 C 1.397017 2.171266 0.000000 4 H 2.171137 2.509114 1.099478 0.000000 5 C 1.394821 2.173057 2.394817 3.395307 0.000000 6 H 2.173147 2.516891 3.397911 4.311468 1.102252 7 C 2.394161 3.394931 1.394230 2.172895 2.712120 8 H 3.397506 4.311599 2.172948 2.517453 3.802351 9 C 2.985106 3.769126 2.634365 3.265149 2.920796 10 H 3.275709 3.888388 2.640739 2.892455 3.627348 11 C 2.635387 3.266910 2.985805 3.769000 2.169900 12 H 2.644311 2.897175 3.279774 3.892171 2.422661 13 C 2.494733 3.472023 2.889811 3.984574 1.490132 14 H 2.979698 3.814305 3.472441 4.501398 2.118498 15 H 3.394797 4.313589 3.835260 4.932213 2.154736 16 C 2.887544 3.981885 2.492455 3.469712 2.519966 17 H 3.456758 4.483007 2.967769 3.802451 3.254378 18 H 3.840687 4.938146 3.396210 4.313713 3.299955 19 C 3.782964 4.493249 4.182112 5.088603 2.829702 20 C 4.181483 5.088749 3.781054 4.490356 3.766162 21 O 4.524729 5.119431 5.163646 6.109058 3.368469 22 O 5.163251 6.109048 4.522927 5.116169 4.835045 23 O 4.539049 5.411643 4.538446 5.410209 3.709797 6 7 8 9 10 6 H 0.000000 7 C 3.802759 0.000000 8 H 4.883467 1.102179 0.000000 9 C 3.665821 2.171449 2.560260 0.000000 10 H 4.404568 2.424153 2.505642 1.092640 0.000000 11 C 2.559802 2.922847 3.666702 1.410415 2.233002 12 H 2.503065 3.631769 4.408526 2.234919 2.691918 13 C 2.206332 2.519052 3.506203 3.188334 4.054178 14 H 2.590155 3.263312 4.219666 4.278002 5.078858 15 H 2.491461 3.289950 4.162851 3.393899 4.415026 16 C 3.508121 1.489593 2.205870 2.839258 3.519277 17 H 4.210878 2.116872 2.594810 3.892277 4.441293 18 H 4.176021 2.154843 2.486891 2.903173 3.672873 19 C 2.954305 3.767146 4.454841 2.329605 3.345067 20 C 4.455815 2.829516 2.951758 1.487904 2.249732 21 O 3.106613 4.834927 5.593976 3.538364 4.532476 22 O 5.595868 3.368904 3.104202 2.503185 2.934841 23 O 4.105591 3.710108 4.103594 2.360301 3.342658 11 12 13 14 15 11 C 0.000000 12 H 1.092638 0.000000 13 C 2.832152 3.513605 0.000000 14 H 3.885456 4.436337 1.126128 0.000000 15 H 2.881826 3.654545 1.124017 1.800085 0.000000 16 C 3.195418 4.060708 1.522171 2.170476 2.179584 17 H 4.280972 5.078492 2.170908 2.262388 2.907297 18 H 3.417226 4.437101 2.179714 2.897633 2.291186 19 C 1.488271 2.248533 2.944105 3.963687 2.409153 20 C 2.330343 3.346285 3.483487 4.570615 3.316692 21 O 2.503498 2.933246 3.468002 4.288535 2.684886 22 O 3.539015 4.533516 4.334718 5.337940 4.163623 23 O 2.360758 3.342203 3.347482 4.387824 2.751824 16 17 18 19 20 16 C 0.000000 17 H 1.126195 0.000000 18 H 1.123965 1.800509 0.000000 19 C 3.491649 4.578889 3.342407 0.000000 20 C 2.953055 3.979250 2.434213 2.279027 0.000000 21 O 4.340289 5.343176 4.185560 1.220273 3.405421 22 O 3.478304 4.310924 2.706154 3.405508 1.220248 23 O 3.356919 4.403400 2.779136 1.409150 1.409727 21 22 23 21 O 0.000000 22 O 4.435294 0.000000 23 O 2.232215 2.233131 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.305618 -0.700156 -0.664794 2 1 0 -2.913154 -1.256564 -1.392901 3 6 0 -2.306234 0.696861 -0.664770 4 1 0 -2.913464 1.252549 -1.393697 5 6 0 -1.368917 -1.357575 0.132650 6 1 0 -1.208998 -2.443247 0.029202 7 6 0 -1.372276 1.354542 0.134639 8 1 0 -1.212280 2.440218 0.032131 9 6 0 0.291976 0.704930 -1.099647 10 1 0 -0.068787 1.343928 -1.909212 11 6 0 0.293588 -0.705484 -1.099957 12 1 0 -0.063658 -1.347985 -1.908305 13 6 0 -0.963538 -0.762468 1.437261 14 1 0 -1.684318 -1.139292 2.216134 15 1 0 0.051251 -1.140427 1.738532 16 6 0 -0.974293 0.759660 1.441013 17 1 0 -1.711144 1.122932 2.211336 18 1 0 0.030936 1.150593 1.757214 19 6 0 1.427698 -1.137879 -0.238690 20 6 0 1.424374 1.141146 -0.238690 21 8 0 1.888384 -2.215270 0.101990 22 8 0 1.883369 2.220020 0.099479 23 8 0 2.079878 0.002230 0.271717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202485 0.8802656 0.6752532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5196885412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.011319 0.000901 0.011415 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504081190974E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 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 -0.000285467 0.000062903 0.000292977 2 1 0.000033905 -0.000011544 0.000006904 3 6 0.000077293 0.000360808 -0.000253616 4 1 0.000009338 -0.000000955 -0.000014024 5 6 0.000124448 -0.000650367 -0.000005606 6 1 0.000037550 -0.000064373 -0.000032996 7 6 -0.000020432 0.000067218 0.000031881 8 1 0.000019739 -0.000014259 -0.000086152 9 6 0.000275229 0.000335177 -0.000244191 10 1 -0.000098594 -0.000180648 0.000194814 11 6 -0.000123838 -0.000220356 0.000172061 12 1 -0.000040353 -0.000056095 0.000040421 13 6 0.000097664 0.000078661 -0.000103786 14 1 0.000027710 -0.000051459 -0.000018037 15 1 0.000039683 0.000053742 0.000036866 16 6 -0.000245628 0.000124692 0.000081005 17 1 0.000007450 0.000075520 0.000073344 18 1 -0.000162177 0.000022217 -0.000163721 19 6 0.000262770 -0.000061102 -0.000085499 20 6 0.000151763 0.000293248 -0.000054000 21 8 -0.000154232 0.000871517 0.000009633 22 8 -0.000141751 -0.000635736 0.000158287 23 8 0.000107930 -0.000398811 -0.000036564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871517 RMS 0.000209916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828752 RMS 0.000137315 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 21 22 23 26 28 29 30 31 32 33 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 --- -0.09143 0.00151 0.00299 0.00781 0.00885 Eigenvalues --- 0.01084 0.01189 0.01371 0.01846 0.02119 Eigenvalues --- 0.02263 0.02674 0.02917 0.03121 0.03251 Eigenvalues --- 0.03452 0.03553 0.03784 0.03831 0.03941 Eigenvalues --- 0.04022 0.04243 0.04328 0.04881 0.05713 Eigenvalues --- 0.06479 0.06559 0.06658 0.07384 0.08131 Eigenvalues --- 0.08913 0.09584 0.09986 0.10257 0.10980 Eigenvalues --- 0.11677 0.13528 0.14799 0.16422 0.21821 Eigenvalues --- 0.27286 0.30149 0.31616 0.32043 0.34517 Eigenvalues --- 0.36813 0.37732 0.39041 0.39514 0.39902 Eigenvalues --- 0.40118 0.40231 0.40599 0.40697 0.40920 Eigenvalues --- 0.42810 0.44875 0.45658 0.48617 0.52697 Eigenvalues --- 0.66087 0.96374 0.97098 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61972 -0.58238 0.13791 -0.12667 0.12463 D7 D16 D28 D13 D10 1 0.11072 -0.10753 -0.10474 -0.10473 0.10210 RFO step: Lambda0=7.070564518D-08 Lambda=-2.44081635D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511413 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07769 0.00000 0.00000 0.00006 0.00006 2.07775 R2 2.63998 -0.00030 0.00000 -0.00045 -0.00046 2.63953 R3 2.63583 -0.00037 0.00000 -0.00118 -0.00118 2.63465 R4 2.07771 0.00001 0.00000 0.00003 0.00003 2.07774 R5 2.63471 0.00013 0.00000 0.00024 0.00024 2.63495 R6 2.08295 -0.00006 0.00000 0.00000 0.00000 2.08295 R7 4.10052 -0.00002 0.00000 0.00098 0.00098 4.10150 R8 2.81594 -0.00022 0.00000 -0.00085 -0.00085 2.81509 R9 2.08282 0.00001 0.00000 0.00011 0.00011 2.08293 R10 4.10344 -0.00032 0.00000 -0.00239 -0.00239 4.10105 R11 2.81492 0.00003 0.00000 0.00034 0.00034 2.81527 R12 2.06479 -0.00005 0.00000 -0.00015 -0.00015 2.06465 R13 2.66530 -0.00016 0.00000 -0.00084 -0.00084 2.66446 R14 2.81173 -0.00001 0.00000 0.00056 0.00056 2.81229 R15 2.06479 -0.00007 0.00000 -0.00008 -0.00008 2.06471 R16 2.81243 -0.00001 0.00000 -0.00013 -0.00013 2.81230 R17 2.12807 0.00000 0.00000 0.00009 0.00009 2.12816 R18 2.12408 0.00001 0.00000 0.00002 0.00002 2.12410 R19 2.87649 -0.00018 0.00000 -0.00024 -0.00024 2.87625 R20 2.12820 0.00001 0.00000 -0.00006 -0.00006 2.12814 R21 2.12399 0.00003 0.00000 0.00013 0.00013 2.12412 R22 2.30598 0.00083 0.00000 0.00059 0.00059 2.30657 R23 2.66291 0.00047 0.00000 0.00120 0.00120 2.66411 R24 2.30593 0.00065 0.00000 0.00066 0.00066 2.30659 R25 2.66400 0.00010 0.00000 -0.00010 -0.00010 2.66390 A1 2.10115 -0.00007 0.00000 0.00004 0.00004 2.10119 A2 2.10734 -0.00003 0.00000 0.00048 0.00048 2.10783 A3 2.06192 0.00011 0.00000 -0.00030 -0.00030 2.06161 A4 2.10092 0.00006 0.00000 0.00045 0.00045 2.10138 A5 2.06171 -0.00013 0.00000 -0.00048 -0.00049 2.06122 A6 2.10794 0.00007 0.00000 -0.00001 0.00000 2.10794 A7 2.10367 -0.00012 0.00000 -0.00117 -0.00117 2.10250 A8 1.61893 0.00009 0.00000 0.00051 0.00051 1.61945 A9 2.08863 0.00018 0.00000 0.00068 0.00067 2.08930 A10 1.70270 0.00002 0.00000 -0.00005 -0.00005 1.70265 A11 2.02201 -0.00005 0.00000 0.00009 0.00010 2.02210 A12 1.74049 -0.00012 0.00000 0.00053 0.00053 1.74102 A13 2.10432 -0.00002 0.00000 -0.00131 -0.00131 2.10301 A14 1.61719 0.00011 0.00000 0.00103 0.00104 1.61823 A15 2.08683 0.00003 0.00000 0.00233 0.00232 2.08915 A16 1.70173 -0.00003 0.00000 0.00062 0.00062 1.70235 A17 2.02212 0.00003 0.00000 -0.00024 -0.00023 2.02189 A18 1.74595 -0.00017 0.00000 -0.00371 -0.00372 1.74223 A19 1.56394 0.00001 0.00000 0.00055 0.00055 1.56449 A20 1.87566 0.00002 0.00000 -0.00046 -0.00047 1.87519 A21 1.73827 -0.00014 0.00000 -0.00182 -0.00182 1.73645 A22 2.19572 0.00006 0.00000 0.00336 0.00336 2.19908 A23 2.10431 -0.00012 0.00000 -0.00257 -0.00257 2.10174 A24 1.86756 0.00011 0.00000 -0.00015 -0.00015 1.86742 A25 1.87498 -0.00008 0.00000 0.00009 0.00008 1.87507 A26 1.56383 0.00012 0.00000 -0.00015 -0.00014 1.56368 A27 1.73940 -0.00009 0.00000 -0.00002 -0.00002 1.73938 A28 2.19915 -0.00012 0.00000 -0.00055 -0.00054 2.19861 A29 1.86636 0.00021 0.00000 0.00101 0.00101 1.86737 A30 2.10185 -0.00008 0.00000 -0.00046 -0.00046 2.10138 A31 1.87316 0.00009 0.00000 0.00004 0.00005 1.87320 A32 1.92408 -0.00003 0.00000 0.00027 0.00028 1.92436 A33 1.98187 -0.00009 0.00000 -0.00090 -0.00092 1.98094 A34 1.85454 -0.00002 0.00000 0.00022 0.00021 1.85476 A35 1.90539 -0.00004 0.00000 -0.00011 -0.00011 1.90528 A36 1.91980 0.00009 0.00000 0.00053 0.00054 1.92035 A37 1.98130 0.00000 0.00000 0.00010 0.00007 1.98137 A38 1.87155 0.00007 0.00000 0.00134 0.00135 1.87291 A39 1.92492 -0.00008 0.00000 -0.00105 -0.00105 1.92388 A40 1.90590 -0.00014 0.00000 -0.00095 -0.00095 1.90495 A41 1.92003 0.00010 0.00000 0.00036 0.00037 1.92040 A42 1.85516 0.00005 0.00000 0.00024 0.00023 1.85539 A43 2.35430 -0.00015 0.00000 -0.00085 -0.00085 2.35345 A44 1.90417 -0.00032 0.00000 -0.00107 -0.00107 1.90309 A45 2.02472 0.00046 0.00000 0.00192 0.00192 2.02664 A46 2.35441 -0.00010 0.00000 -0.00094 -0.00094 2.35347 A47 1.90343 -0.00015 0.00000 -0.00031 -0.00031 1.90312 A48 2.02534 0.00025 0.00000 0.00124 0.00124 2.02659 A49 1.88316 0.00015 0.00000 0.00046 0.00046 1.88362 D1 -0.00121 0.00001 0.00000 0.00115 0.00115 -0.00006 D2 -2.97414 0.00000 0.00000 0.00137 0.00137 -2.97277 D3 2.97059 0.00005 0.00000 0.00266 0.00266 2.97325 D4 -0.00234 0.00004 0.00000 0.00288 0.00289 0.00054 D5 0.02259 0.00001 0.00000 0.00076 0.00076 0.02335 D6 1.77569 0.00006 0.00000 0.00082 0.00082 1.77651 D7 -2.71280 0.00001 0.00000 0.00186 0.00186 -2.71094 D8 -2.94858 -0.00003 0.00000 -0.00071 -0.00072 -2.94929 D9 -1.19548 0.00002 0.00000 -0.00065 -0.00065 -1.19614 D10 0.59921 -0.00003 0.00000 0.00039 0.00039 0.59960 D11 2.94837 0.00001 0.00000 0.00023 0.00023 2.94859 D12 1.19738 -0.00002 0.00000 -0.00093 -0.00093 1.19644 D13 -0.60231 0.00010 0.00000 0.00236 0.00236 -0.59995 D14 -0.02386 0.00000 0.00000 0.00041 0.00041 -0.02345 D15 -1.77484 -0.00003 0.00000 -0.00075 -0.00075 -1.77560 D16 2.70865 0.00009 0.00000 0.00254 0.00254 2.71119 D17 1.03517 0.00000 0.00000 -0.00221 -0.00221 1.03296 D18 -1.19665 0.00010 0.00000 -0.00159 -0.00159 -1.19824 D19 2.97758 0.00017 0.00000 -0.00109 -0.00109 2.97650 D20 -3.13101 -0.00010 0.00000 -0.00332 -0.00332 -3.13432 D21 0.92036 0.00000 0.00000 -0.00270 -0.00270 0.91766 D22 -1.18860 0.00006 0.00000 -0.00219 -0.00219 -1.19079 D23 -1.07203 -0.00018 0.00000 -0.00311 -0.00310 -1.07513 D24 2.97933 -0.00009 0.00000 -0.00249 -0.00248 2.97685 D25 0.87038 -0.00002 0.00000 -0.00199 -0.00198 0.86840 D26 1.54175 -0.00005 0.00000 -0.00933 -0.00934 1.53241 D27 -2.72882 -0.00003 0.00000 -0.00891 -0.00891 -2.73773 D28 -0.56565 -0.00001 0.00000 -0.00866 -0.00866 -0.57431 D29 -1.21201 -0.00003 0.00000 -0.00799 -0.00799 -1.22000 D30 0.80060 -0.00002 0.00000 -0.00756 -0.00756 0.79304 D31 2.96378 0.00001 0.00000 -0.00731 -0.00731 2.95647 D32 -3.01623 0.00003 0.00000 -0.00824 -0.00824 -3.02447 D33 -1.00361 0.00005 0.00000 -0.00781 -0.00781 -1.01142 D34 1.15956 0.00007 0.00000 -0.00756 -0.00756 1.15200 D35 1.19155 0.00010 0.00000 0.00118 0.00118 1.19273 D36 -1.03679 0.00003 0.00000 -0.00254 -0.00254 -1.03932 D37 -2.98026 -0.00004 0.00000 -0.00150 -0.00150 -2.98177 D38 -0.92566 0.00011 0.00000 0.00224 0.00224 -0.92342 D39 3.12919 0.00004 0.00000 -0.00148 -0.00148 3.12771 D40 1.18571 -0.00003 0.00000 -0.00044 -0.00045 1.18527 D41 -2.98582 0.00013 0.00000 0.00322 0.00322 -2.98260 D42 1.06903 0.00006 0.00000 -0.00049 -0.00050 1.06853 D43 -0.87445 -0.00001 0.00000 0.00054 0.00053 -0.87391 D44 0.58409 -0.00015 0.00000 -0.01050 -0.01051 0.57359 D45 -1.52249 -0.00002 0.00000 -0.01029 -0.01030 -1.53278 D46 2.74781 -0.00008 0.00000 -0.01077 -0.01078 2.73703 D47 -2.94794 -0.00007 0.00000 -0.00875 -0.00875 -2.95669 D48 1.22866 0.00006 0.00000 -0.00854 -0.00854 1.22012 D49 -0.78423 0.00000 0.00000 -0.00902 -0.00902 -0.79325 D50 -1.14187 -0.00018 0.00000 -0.01011 -0.01011 -1.15198 D51 3.03474 -0.00006 0.00000 -0.00990 -0.00990 3.02484 D52 1.02185 -0.00012 0.00000 -0.01038 -0.01038 1.01147 D53 0.00047 0.00001 0.00000 0.00313 0.00313 0.00359 D54 1.79213 0.00005 0.00000 0.00274 0.00274 1.79487 D55 -1.85353 0.00006 0.00000 0.00269 0.00269 -1.85084 D56 -1.79023 -0.00005 0.00000 0.00115 0.00115 -1.78908 D57 0.00143 -0.00001 0.00000 0.00076 0.00076 0.00220 D58 2.63896 0.00001 0.00000 0.00072 0.00072 2.63967 D59 1.85397 -0.00009 0.00000 0.00083 0.00083 1.85481 D60 -2.63755 -0.00005 0.00000 0.00045 0.00044 -2.63710 D61 -0.00003 -0.00004 0.00000 0.00040 0.00040 0.00037 D62 -1.20261 0.00004 0.00000 -0.00371 -0.00372 -1.20633 D63 1.94175 0.00003 0.00000 -0.00346 -0.00346 1.93828 D64 0.46009 -0.00006 0.00000 -0.00475 -0.00475 0.45535 D65 -2.67874 -0.00007 0.00000 -0.00449 -0.00449 -2.68323 D66 3.13074 0.00004 0.00000 -0.00245 -0.00245 3.12829 D67 -0.00809 0.00003 0.00000 -0.00219 -0.00219 -0.01029 D68 1.19995 0.00012 0.00000 0.00464 0.00465 1.20460 D69 -1.94104 0.00010 0.00000 0.00112 0.00112 -1.93992 D70 -3.13405 0.00006 0.00000 0.00504 0.00504 -3.12901 D71 0.00814 0.00004 0.00000 0.00152 0.00151 0.00966 D72 -0.46275 0.00005 0.00000 0.00493 0.00493 -0.45781 D73 2.67944 0.00003 0.00000 0.00141 0.00141 2.68085 D74 -0.01207 0.00006 0.00000 0.01266 0.01266 0.00059 D75 2.07504 0.00006 0.00000 0.01376 0.01376 2.08880 D76 -2.17844 0.00010 0.00000 0.01370 0.01370 -2.16474 D77 -2.10122 0.00003 0.00000 0.01327 0.01327 -2.08795 D78 -0.01411 0.00003 0.00000 0.01437 0.01437 0.00026 D79 2.01559 0.00007 0.00000 0.01431 0.01431 2.02991 D80 2.15343 0.00003 0.00000 0.01277 0.01277 2.16620 D81 -2.04265 0.00002 0.00000 0.01387 0.01387 -2.02878 D82 -0.01294 0.00006 0.00000 0.01381 0.01381 0.00086 D83 -0.01321 -0.00002 0.00000 -0.00289 -0.00289 -0.01609 D84 3.12886 -0.00004 0.00000 -0.00567 -0.00567 3.12319 D85 0.01318 -0.00001 0.00000 0.00314 0.00314 0.01633 D86 -3.12623 -0.00001 0.00000 0.00335 0.00335 -3.12289 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.026753 0.001800 NO RMS Displacement 0.005115 0.001200 NO Predicted change in Energy=-1.221476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165369 0.610106 -0.574503 2 1 0 1.570198 1.113078 -1.464464 3 6 0 1.047380 -0.781289 -0.541581 4 1 0 1.358130 -1.386608 -1.405239 5 6 0 0.573572 1.344280 0.452409 6 1 0 0.483620 2.440180 0.375797 7 6 0 0.343822 -1.355882 0.516282 8 1 0 0.069406 -2.423124 0.491320 9 6 0 -1.552093 -0.558190 -0.175730 10 1 0 -1.508979 -1.224618 -1.040432 11 6 0 -1.433989 0.846514 -0.205350 12 1 0 -1.285215 1.459365 -1.097565 13 6 0 0.533284 0.783945 1.832104 14 1 0 1.489643 1.085528 2.344644 15 1 0 -0.301029 1.255499 2.419466 16 6 0 0.403828 -0.732161 1.867874 17 1 0 1.297287 -1.166737 2.398082 18 1 0 -0.496477 -1.027540 2.472571 19 6 0 -2.212524 1.372858 0.948598 20 6 0 -2.403914 -0.898478 0.996168 21 8 0 -2.457539 2.485860 1.385658 22 8 0 -2.830380 -1.935662 1.478068 23 8 0 -2.772372 0.290584 1.657645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099499 0.000000 3 C 1.396777 2.171101 0.000000 4 H 2.171209 2.509365 1.099492 0.000000 5 C 1.394196 2.172814 2.393858 3.394722 0.000000 6 H 2.171870 2.515633 3.396655 4.310587 1.102250 7 C 2.393713 3.394572 1.394355 2.173018 2.710672 8 H 3.396704 4.310707 2.172312 2.516368 3.801189 9 C 2.984717 3.768644 2.634555 3.266093 2.921028 10 H 3.276498 3.889211 2.642038 2.894760 3.628338 11 C 2.636062 3.268267 2.986635 3.771273 2.170419 12 H 2.645789 2.899641 3.281867 3.896345 2.422964 13 C 2.494295 3.471438 2.889400 3.983976 1.489684 14 H 2.975332 3.810060 3.465674 4.493370 2.118182 15 H 3.395689 4.313547 3.838556 4.935778 2.154559 16 C 2.889088 3.983692 2.494403 3.471636 2.518723 17 H 3.465666 4.493474 2.975339 3.810157 3.258008 18 H 3.837743 4.934940 3.395474 4.313456 3.294175 19 C 3.783092 4.494368 4.181860 5.089673 2.830080 20 C 4.181221 5.088678 3.780190 4.489766 3.767103 21 O 4.526162 5.121561 5.164588 6.111010 3.370725 22 O 5.163331 6.108879 4.522011 5.114542 4.837033 23 O 4.537662 5.411282 4.536079 5.408815 3.709206 6 7 8 9 10 6 H 0.000000 7 C 3.801232 0.000000 8 H 4.882278 1.102240 0.000000 9 C 3.665861 2.170182 2.559725 0.000000 10 H 4.405326 2.423523 2.504791 1.092563 0.000000 11 C 2.560220 2.920944 3.665526 1.409972 2.234407 12 H 2.502314 3.630962 4.408319 2.234174 2.693900 13 C 2.205994 2.519156 3.506876 3.190850 4.056677 14 H 2.592976 3.258266 4.214561 4.278581 5.078115 15 H 2.489121 3.295035 4.169801 3.404361 4.425045 16 C 3.506623 1.489775 2.205922 2.834115 3.515620 17 H 4.214444 2.118028 2.592671 3.887649 4.438678 18 H 4.169188 2.154293 2.488621 2.889310 3.661310 19 C 2.955752 3.764017 4.452615 2.330071 3.346356 20 C 4.457505 2.826582 2.949022 1.488201 2.248337 21 O 3.110036 4.833469 5.593158 3.538927 4.533578 22 O 5.598713 3.367007 3.101621 2.503297 2.931643 23 O 4.106748 3.704622 4.098808 2.360246 3.342397 11 12 13 14 15 11 C 0.000000 12 H 1.092597 0.000000 13 C 2.832895 3.513701 0.000000 14 H 3.886801 4.437161 1.126176 0.000000 15 H 2.887996 3.657826 1.124026 1.800276 0.000000 16 C 3.188736 4.055796 1.522044 2.170322 2.179879 17 H 4.276787 5.077921 2.170068 2.261095 2.902120 18 H 3.400333 4.421841 2.179927 2.902773 2.292005 19 C 1.488203 2.248148 2.943953 3.967058 2.414755 20 C 2.330107 3.345837 3.486612 4.573232 3.329793 21 O 2.503280 2.931626 3.469992 4.296607 2.689439 22 O 3.538970 4.532949 4.340028 5.342391 4.179397 23 O 2.360313 3.341985 3.346819 4.389610 2.760248 16 17 18 19 20 16 C 0.000000 17 H 1.126165 0.000000 18 H 1.124036 1.800699 0.000000 19 C 3.481590 4.568295 3.321027 0.000000 20 C 2.944647 3.966890 2.415520 2.279881 0.000000 21 O 4.333083 5.335277 4.167867 1.220585 3.407098 22 O 3.472818 4.298292 2.694592 3.407108 1.220595 23 O 3.343419 4.385677 2.753407 1.409785 1.409674 21 22 23 21 O 0.000000 22 O 4.438176 0.000000 23 O 2.234353 2.234230 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.308158 -0.693410 -0.664963 2 1 0 -2.917954 -1.246398 -1.393833 3 6 0 -2.305474 0.703359 -0.661032 4 1 0 -2.913014 1.262953 -1.386725 5 6 0 -1.373450 -1.354600 0.130608 6 1 0 -1.217202 -2.440491 0.023910 7 6 0 -1.367506 1.356055 0.137985 8 1 0 -1.205963 2.441756 0.037532 9 6 0 0.292328 0.705567 -1.099555 10 1 0 -0.066637 1.348369 -1.906799 11 6 0 0.291671 -0.704405 -1.100381 12 1 0 -0.066251 -1.345529 -1.909467 13 6 0 -0.966956 -0.764955 1.436838 14 1 0 -1.694558 -1.134868 2.212746 15 1 0 0.042896 -1.153173 1.741668 16 6 0 -0.963215 0.757079 1.440753 17 1 0 -1.688871 1.126212 2.218836 18 1 0 0.048780 1.138819 1.746686 19 6 0 1.424206 -1.140360 -0.238953 20 6 0 1.425570 1.139520 -0.238052 21 8 0 1.884140 -2.219912 0.096989 22 8 0 1.886995 2.218263 0.098477 23 8 0 2.076949 -0.000944 0.274028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200433 0.8810565 0.6754790 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5736046168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000765 -0.000417 0.001132 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504192311981E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9989 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 0.000090231 -0.000061774 -0.000134164 2 1 -0.000002165 0.000000438 0.000000201 3 6 -0.000037637 0.000000830 -0.000002968 4 1 0.000002273 0.000002207 0.000010615 5 6 -0.000037663 0.000185846 0.000099315 6 1 -0.000013987 0.000014431 0.000013935 7 6 0.000049939 -0.000054995 0.000006241 8 1 0.000015684 -0.000020613 -0.000011729 9 6 -0.000030637 -0.000115933 0.000076034 10 1 -0.000033848 0.000011020 -0.000017779 11 6 -0.000002297 0.000086424 -0.000113318 12 1 0.000016781 0.000007311 0.000004645 13 6 0.000000720 -0.000016666 0.000046749 14 1 0.000007417 -0.000011750 -0.000017202 15 1 0.000005865 0.000002402 -0.000002925 16 6 0.000011335 -0.000031951 0.000012333 17 1 -0.000019545 -0.000018327 0.000016202 18 1 0.000031555 0.000010171 0.000026702 19 6 -0.000036535 -0.000028958 0.000042532 20 6 -0.000061283 -0.000003449 0.000012307 21 8 -0.000005561 -0.000179291 -0.000020767 22 8 0.000044580 0.000154367 -0.000032347 23 8 0.000004779 0.000068261 -0.000014612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185846 RMS 0.000054650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169808 RMS 0.000034844 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 12 21 22 23 26 28 29 30 31 32 33 38 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 --- -0.09120 0.00145 0.00336 0.00772 0.00860 Eigenvalues --- 0.01081 0.01193 0.01370 0.01851 0.02125 Eigenvalues --- 0.02270 0.02677 0.02888 0.03129 0.03239 Eigenvalues --- 0.03435 0.03545 0.03785 0.03832 0.03947 Eigenvalues --- 0.04022 0.04237 0.04322 0.04883 0.05674 Eigenvalues --- 0.06488 0.06547 0.06658 0.07379 0.08095 Eigenvalues --- 0.08915 0.09595 0.09987 0.10265 0.10922 Eigenvalues --- 0.11669 0.13517 0.14810 0.16454 0.21944 Eigenvalues --- 0.27365 0.30152 0.31593 0.32315 0.34605 Eigenvalues --- 0.36867 0.37777 0.39041 0.39528 0.39902 Eigenvalues --- 0.40117 0.40230 0.40606 0.40697 0.40934 Eigenvalues --- 0.42833 0.44873 0.45704 0.48588 0.52770 Eigenvalues --- 0.66095 0.96410 0.97375 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61815 -0.58320 0.13816 -0.12725 0.12434 D7 D16 D13 D28 D10 1 0.11053 -0.10814 -0.10590 -0.10452 0.10247 RFO step: Lambda0=1.290540470D-08 Lambda=-1.48685066D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170466 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00000 0.00000 -0.00004 -0.00004 2.07771 R2 2.63953 0.00004 0.00000 -0.00005 -0.00005 2.63948 R3 2.63465 0.00016 0.00000 0.00062 0.00062 2.63527 R4 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R5 2.63495 0.00003 0.00000 0.00027 0.00027 2.63522 R6 2.08295 0.00001 0.00000 -0.00002 -0.00002 2.08293 R7 4.10150 0.00005 0.00000 0.00005 0.00005 4.10155 R8 2.81509 0.00006 0.00000 0.00018 0.00018 2.81527 R9 2.08293 0.00002 0.00000 0.00004 0.00004 2.08298 R10 4.10105 0.00008 0.00000 -0.00002 -0.00002 4.10103 R11 2.81527 0.00005 0.00000 -0.00002 -0.00002 2.81525 R12 2.06465 0.00001 0.00000 0.00006 0.00006 2.06471 R13 2.66446 0.00007 0.00000 0.00041 0.00041 2.66487 R14 2.81229 -0.00001 0.00000 -0.00010 -0.00010 2.81220 R15 2.06471 0.00000 0.00000 -0.00004 -0.00004 2.06467 R16 2.81230 0.00000 0.00000 -0.00007 -0.00007 2.81222 R17 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 R18 2.12410 0.00000 0.00000 -0.00004 -0.00004 2.12406 R19 2.87625 0.00004 0.00000 0.00009 0.00009 2.87633 R20 2.12814 0.00000 0.00000 -0.00002 -0.00002 2.12812 R21 2.12412 -0.00001 0.00000 -0.00002 -0.00002 2.12410 R22 2.30657 -0.00017 0.00000 -0.00013 -0.00013 2.30644 R23 2.66411 -0.00013 0.00000 -0.00034 -0.00034 2.66376 R24 2.30659 -0.00016 0.00000 -0.00015 -0.00015 2.30644 R25 2.66390 -0.00007 0.00000 -0.00005 -0.00005 2.66384 A1 2.10119 0.00002 0.00000 0.00016 0.00016 2.10135 A2 2.10783 0.00001 0.00000 -0.00001 -0.00001 2.10781 A3 2.06161 -0.00003 0.00000 -0.00019 -0.00019 2.06142 A4 2.10138 -0.00001 0.00000 -0.00005 -0.00006 2.10132 A5 2.06122 0.00003 0.00000 0.00033 0.00033 2.06155 A6 2.10794 -0.00002 0.00000 -0.00024 -0.00024 2.10770 A7 2.10250 0.00002 0.00000 0.00033 0.00033 2.10283 A8 1.61945 -0.00004 0.00000 -0.00100 -0.00100 1.61845 A9 2.08930 -0.00003 0.00000 -0.00058 -0.00058 2.08872 A10 1.70265 0.00000 0.00000 -0.00048 -0.00048 1.70217 A11 2.02210 0.00001 0.00000 0.00032 0.00032 2.02242 A12 1.74102 0.00004 0.00000 0.00135 0.00135 1.74237 A13 2.10301 0.00000 0.00000 -0.00032 -0.00032 2.10269 A14 1.61823 -0.00003 0.00000 0.00040 0.00040 1.61863 A15 2.08915 0.00000 0.00000 -0.00015 -0.00015 2.08900 A16 1.70235 0.00001 0.00000 0.00061 0.00061 1.70297 A17 2.02189 0.00000 0.00000 0.00015 0.00015 2.02203 A18 1.74223 0.00004 0.00000 -0.00020 -0.00020 1.74203 A19 1.56449 -0.00001 0.00000 0.00010 0.00010 1.56459 A20 1.87519 0.00000 0.00000 -0.00021 -0.00022 1.87498 A21 1.73645 0.00005 0.00000 0.00184 0.00184 1.73829 A22 2.19908 0.00001 0.00000 -0.00033 -0.00033 2.19875 A23 2.10174 0.00002 0.00000 -0.00033 -0.00033 2.10140 A24 1.86742 -0.00004 0.00000 -0.00015 -0.00015 1.86727 A25 1.87507 0.00001 0.00000 0.00029 0.00029 1.87536 A26 1.56368 -0.00002 0.00000 0.00035 0.00035 1.56404 A27 1.73938 0.00003 0.00000 -0.00150 -0.00150 1.73788 A28 2.19861 0.00004 0.00000 0.00024 0.00024 2.19885 A29 1.86737 -0.00006 0.00000 -0.00018 -0.00018 1.86719 A30 2.10138 0.00002 0.00000 0.00031 0.00031 2.10169 A31 1.87320 -0.00002 0.00000 -0.00042 -0.00042 1.87278 A32 1.92436 -0.00001 0.00000 -0.00016 -0.00016 1.92420 A33 1.98094 0.00003 0.00000 0.00032 0.00032 1.98126 A34 1.85476 0.00001 0.00000 0.00046 0.00046 1.85522 A35 1.90528 0.00000 0.00000 -0.00023 -0.00022 1.90506 A36 1.92035 -0.00001 0.00000 0.00003 0.00003 1.92037 A37 1.98137 0.00000 0.00000 -0.00011 -0.00011 1.98127 A38 1.87291 0.00000 0.00000 0.00021 0.00021 1.87312 A39 1.92388 0.00003 0.00000 0.00035 0.00035 1.92423 A40 1.90495 0.00002 0.00000 0.00032 0.00032 1.90527 A41 1.92040 -0.00002 0.00000 -0.00026 -0.00026 1.92014 A42 1.85539 -0.00002 0.00000 -0.00053 -0.00053 1.85485 A43 2.35345 0.00003 0.00000 0.00021 0.00021 2.35367 A44 1.90309 0.00008 0.00000 0.00027 0.00027 1.90336 A45 2.02664 -0.00011 0.00000 -0.00048 -0.00048 2.02615 A46 2.35347 0.00002 0.00000 0.00014 0.00014 2.35362 A47 1.90312 0.00005 0.00000 0.00018 0.00018 1.90331 A48 2.02659 -0.00007 0.00000 -0.00033 -0.00033 2.02626 A49 1.88362 -0.00003 0.00000 -0.00013 -0.00013 1.88349 D1 -0.00006 0.00000 0.00000 0.00030 0.00030 0.00024 D2 -2.97277 -0.00001 0.00000 0.00008 0.00008 -2.97268 D3 2.97325 0.00000 0.00000 -0.00001 -0.00001 2.97323 D4 0.00054 -0.00001 0.00000 -0.00023 -0.00023 0.00031 D5 0.02335 0.00000 0.00000 0.00055 0.00055 0.02390 D6 1.77651 -0.00002 0.00000 -0.00057 -0.00057 1.77594 D7 -2.71094 0.00000 0.00000 0.00031 0.00031 -2.71063 D8 -2.94929 0.00000 0.00000 0.00085 0.00085 -2.94844 D9 -1.19614 -0.00001 0.00000 -0.00027 -0.00026 -1.19640 D10 0.59960 0.00000 0.00000 0.00061 0.00061 0.60021 D11 2.94859 0.00001 0.00000 0.00089 0.00089 2.94948 D12 1.19644 0.00002 0.00000 -0.00002 -0.00002 1.19642 D13 -0.59995 0.00000 0.00000 0.00000 0.00000 -0.59995 D14 -0.02345 -0.00001 0.00000 0.00065 0.00065 -0.02280 D15 -1.77560 0.00001 0.00000 -0.00026 -0.00026 -1.77586 D16 2.71119 -0.00001 0.00000 -0.00024 -0.00024 2.71096 D17 1.03296 0.00002 0.00000 0.00298 0.00298 1.03595 D18 -1.19824 -0.00001 0.00000 0.00251 0.00251 -1.19573 D19 2.97650 -0.00003 0.00000 0.00227 0.00227 2.97877 D20 -3.13432 0.00003 0.00000 0.00306 0.00306 -3.13126 D21 0.91766 0.00000 0.00000 0.00260 0.00260 0.92026 D22 -1.19079 -0.00001 0.00000 0.00235 0.00236 -1.18843 D23 -1.07513 0.00005 0.00000 0.00359 0.00359 -1.07154 D24 2.97685 0.00002 0.00000 0.00312 0.00312 2.97997 D25 0.86840 0.00000 0.00000 0.00288 0.00288 0.87129 D26 1.53241 0.00000 0.00000 -0.00137 -0.00137 1.53104 D27 -2.73773 0.00000 0.00000 -0.00114 -0.00114 -2.73887 D28 -0.57431 0.00000 0.00000 -0.00099 -0.00099 -0.57530 D29 -1.22000 0.00000 0.00000 -0.00162 -0.00162 -1.22162 D30 0.79304 0.00000 0.00000 -0.00139 -0.00139 0.79165 D31 2.95647 0.00000 0.00000 -0.00124 -0.00124 2.95523 D32 -3.02447 -0.00003 0.00000 -0.00188 -0.00188 -3.02635 D33 -1.01142 -0.00003 0.00000 -0.00166 -0.00166 -1.01308 D34 1.15200 -0.00003 0.00000 -0.00151 -0.00151 1.15049 D35 1.19273 0.00000 0.00000 0.00255 0.00255 1.19528 D36 -1.03932 0.00000 0.00000 0.00291 0.00291 -1.03641 D37 -2.98177 0.00002 0.00000 0.00240 0.00240 -2.97937 D38 -0.92342 0.00000 0.00000 0.00272 0.00272 -0.92070 D39 3.12771 0.00000 0.00000 0.00308 0.00308 3.13079 D40 1.18527 0.00003 0.00000 0.00257 0.00257 1.18784 D41 -2.98260 0.00000 0.00000 0.00245 0.00245 -2.98015 D42 1.06853 -0.00001 0.00000 0.00282 0.00282 1.07135 D43 -0.87391 0.00002 0.00000 0.00230 0.00230 -0.87161 D44 0.57359 0.00001 0.00000 -0.00041 -0.00041 0.57318 D45 -1.53278 -0.00001 0.00000 -0.00089 -0.00089 -1.53368 D46 2.73703 0.00000 0.00000 -0.00056 -0.00056 2.73647 D47 -2.95669 0.00000 0.00000 -0.00135 -0.00135 -2.95805 D48 1.22012 -0.00002 0.00000 -0.00184 -0.00184 1.21828 D49 -0.79325 -0.00001 0.00000 -0.00151 -0.00151 -0.79476 D50 -1.15198 0.00003 0.00000 -0.00072 -0.00072 -1.15269 D51 3.02484 0.00001 0.00000 -0.00120 -0.00120 3.02364 D52 1.01147 0.00002 0.00000 -0.00087 -0.00087 1.01060 D53 0.00359 -0.00002 0.00000 -0.00328 -0.00328 0.00031 D54 1.79487 -0.00002 0.00000 -0.00246 -0.00246 1.79241 D55 -1.85084 -0.00003 0.00000 -0.00164 -0.00164 -1.85248 D56 -1.78908 -0.00001 0.00000 -0.00308 -0.00308 -1.79216 D57 0.00220 -0.00001 0.00000 -0.00226 -0.00226 -0.00006 D58 2.63967 -0.00002 0.00000 -0.00144 -0.00144 2.63823 D59 1.85481 0.00002 0.00000 -0.00136 -0.00136 1.85344 D60 -2.63710 0.00002 0.00000 -0.00054 -0.00054 -2.63764 D61 0.00037 0.00001 0.00000 0.00028 0.00028 0.00065 D62 -1.20633 0.00000 0.00000 -0.00018 -0.00018 -1.20651 D63 1.93828 0.00000 0.00000 0.00014 0.00014 1.93842 D64 0.45535 0.00002 0.00000 0.00098 0.00098 0.45632 D65 -2.68323 0.00002 0.00000 0.00130 0.00130 -2.68193 D66 3.12829 -0.00001 0.00000 -0.00063 -0.00063 3.12766 D67 -0.01029 -0.00001 0.00000 -0.00031 -0.00031 -0.01059 D68 1.20460 0.00000 0.00000 -0.00009 -0.00009 1.20451 D69 -1.93992 -0.00001 0.00000 0.00017 0.00017 -1.93975 D70 -3.12901 0.00001 0.00000 -0.00042 -0.00042 -3.12943 D71 0.00966 0.00000 0.00000 -0.00016 -0.00016 0.00950 D72 -0.45781 0.00000 0.00000 0.00033 0.00033 -0.45748 D73 2.68085 -0.00001 0.00000 0.00059 0.00059 2.68144 D74 0.00059 0.00000 0.00000 0.00083 0.00083 0.00142 D75 2.08880 0.00001 0.00000 0.00125 0.00125 2.09006 D76 -2.16474 -0.00002 0.00000 0.00065 0.00065 -2.16409 D77 -2.08795 0.00000 0.00000 0.00131 0.00131 -2.08664 D78 0.00026 0.00001 0.00000 0.00174 0.00174 0.00200 D79 2.02991 -0.00001 0.00000 0.00113 0.00113 2.03104 D80 2.16620 0.00000 0.00000 0.00088 0.00087 2.16707 D81 -2.02878 0.00001 0.00000 0.00130 0.00130 -2.02748 D82 0.00086 -0.00001 0.00000 0.00070 0.00070 0.00156 D83 -0.01609 0.00000 0.00000 -0.00003 -0.00003 -0.01613 D84 3.12319 -0.00001 0.00000 0.00017 0.00017 3.12336 D85 0.01633 0.00000 0.00000 0.00021 0.00021 0.01653 D86 -3.12289 0.00000 0.00000 0.00046 0.00046 -3.12243 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006806 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-7.369041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165006 0.611420 -0.574031 2 1 0 1.569362 1.115262 -1.463690 3 6 0 1.047683 -0.780026 -0.541915 4 1 0 1.358794 -1.384648 -1.405924 5 6 0 0.572547 1.344669 0.453609 6 1 0 0.481083 2.440483 0.377759 7 6 0 0.344565 -1.356057 0.515647 8 1 0 0.071714 -2.423704 0.489850 9 6 0 -1.552340 -0.559326 -0.174720 10 1 0 -1.510512 -1.226843 -1.038686 11 6 0 -1.433867 0.845516 -0.206677 12 1 0 -1.284133 1.456989 -1.099651 13 6 0 0.533558 0.782891 1.832857 14 1 0 1.490599 1.084061 2.344366 15 1 0 -0.300290 1.253861 2.421303 16 6 0 0.404476 -0.733316 1.867685 17 1 0 1.297710 -1.168304 2.397913 18 1 0 -0.495668 -1.029017 2.472446 19 6 0 -2.212441 1.373718 0.946346 20 6 0 -2.404684 -0.897194 0.997434 21 8 0 -2.457172 2.487238 1.382056 22 8 0 -2.832169 -1.933165 1.480837 23 8 0 -2.772790 0.293000 1.657007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099479 0.000000 3 C 1.396752 2.171160 0.000000 4 H 2.171148 2.509428 1.099486 0.000000 5 C 1.394527 2.173086 2.393981 3.394880 0.000000 6 H 2.172355 2.516246 3.396838 4.310861 1.102237 7 C 2.394052 3.394896 1.394497 2.172996 2.711041 8 H 3.396926 4.310865 2.172264 2.515983 3.801681 9 C 2.985643 3.769710 2.635082 3.266760 2.921496 10 H 3.279255 3.892520 2.644010 2.897013 3.630255 11 C 2.635126 3.266838 2.985441 3.769719 2.170444 12 H 2.643775 2.896849 3.279126 3.892784 2.423323 13 C 2.494241 3.471395 2.889044 3.983584 1.489779 14 H 2.974297 3.808999 3.464334 4.491833 2.117947 15 H 3.395858 4.313697 3.838540 4.935783 2.154510 16 C 2.889412 3.984001 2.494408 3.471523 2.519103 17 H 3.466624 4.494491 2.975880 3.810474 3.259020 18 H 3.837954 4.935124 3.395629 4.313613 3.294112 19 C 3.781506 4.491893 4.181140 5.088759 2.828390 20 C 4.181878 5.089219 3.781820 4.491938 3.766378 21 O 4.523842 5.117965 5.163398 6.109495 3.368483 22 O 5.164765 6.110370 4.524876 5.118440 4.836474 23 O 4.537087 5.410097 4.536811 5.409809 3.707486 6 7 8 9 10 6 H 0.000000 7 C 3.801495 0.000000 8 H 4.882670 1.102263 0.000000 9 C 3.665910 2.170170 2.560295 0.000000 10 H 4.407045 2.423625 2.504464 1.092596 0.000000 11 C 2.559789 2.920872 3.666023 1.410191 2.234454 12 H 2.503196 3.629748 4.407336 2.234492 2.694052 13 C 2.206280 2.519099 3.507025 3.191064 4.057464 14 H 2.593558 3.257573 4.213891 4.278551 5.078581 15 H 2.488912 3.295305 4.170538 3.405086 4.426066 16 C 3.506957 1.489766 2.206031 2.833871 3.515358 17 H 4.215595 2.118175 2.592258 3.887426 4.438441 18 H 4.168835 2.154532 2.489530 2.888712 3.660204 19 C 2.952346 3.765030 4.454904 2.330060 3.346038 20 C 4.455529 2.828612 2.953036 1.488150 2.248109 21 O 3.105502 4.834388 5.595413 3.538902 4.533272 22 O 5.596715 3.369909 3.107285 2.503251 2.931496 23 O 4.103151 3.706749 4.102918 2.360335 3.342159 11 12 13 14 15 11 C 0.000000 12 H 1.092576 0.000000 13 C 2.834499 3.515397 0.000000 14 H 3.888088 4.438408 1.126176 0.000000 15 H 2.891024 3.661465 1.124004 1.800566 0.000000 16 C 3.189858 4.056343 1.522091 2.170195 2.179922 17 H 4.277952 5.078487 2.170340 2.261243 2.901902 18 H 3.401734 4.422870 2.179769 2.902888 2.291795 19 C 1.488165 2.248287 2.945418 3.968736 2.417888 20 C 2.330109 3.345979 3.486243 4.573055 3.329102 21 O 2.503293 2.931945 3.471669 4.298819 2.693212 22 O 3.538930 4.533043 4.339239 5.341878 4.177562 23 O 2.360361 3.342175 3.347067 4.390299 2.760554 16 17 18 19 20 16 C 0.000000 17 H 1.126154 0.000000 18 H 1.124025 1.800322 0.000000 19 C 3.483778 4.570566 3.324068 0.000000 20 C 2.945433 3.967690 2.416068 2.279607 0.000000 21 O 4.335531 5.337985 4.171391 1.220518 3.406621 22 O 3.473493 4.299062 2.694440 3.406644 1.220516 23 O 3.345553 4.387860 2.756439 1.409603 1.409645 21 22 23 21 O 0.000000 22 O 4.437380 0.000000 23 O 2.233807 2.233914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.307223 -0.695914 -0.664364 2 1 0 -2.915938 -1.250981 -1.392527 3 6 0 -2.305878 0.700837 -0.663026 4 1 0 -2.913709 1.258445 -1.389996 5 6 0 -1.371839 -1.354648 0.133026 6 1 0 -1.213535 -2.440413 0.028236 7 6 0 -1.369067 1.356390 0.135259 8 1 0 -1.209615 2.442252 0.032971 9 6 0 0.292814 0.705728 -1.099418 10 1 0 -0.064699 1.348449 -1.907416 11 6 0 0.291578 -0.704462 -1.100315 12 1 0 -0.067079 -1.345602 -1.909034 13 6 0 -0.967539 -0.761655 1.438531 14 1 0 -1.696315 -1.130349 2.213917 15 1 0 0.042157 -1.148531 1.745491 16 6 0 -0.964947 0.760433 1.439454 17 1 0 -1.690841 1.130886 2.216670 18 1 0 0.046643 1.143259 1.745336 19 6 0 1.423838 -1.140662 -0.238716 20 6 0 1.426360 1.138943 -0.238031 21 8 0 1.883365 -2.220142 0.097767 22 8 0 1.888824 2.217235 0.098233 23 8 0 2.077104 -0.001761 0.274244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200560 0.8808125 0.6754142 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5555677926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 0.000132 0.000002 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504196684529E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9989 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 -0.000067867 -0.000014349 0.000069035 2 1 0.000003785 -0.000000030 0.000004797 3 6 -0.000034125 0.000034064 0.000035153 4 1 0.000006755 0.000001878 0.000003107 5 6 -0.000012969 -0.000103342 -0.000102316 6 1 0.000021853 -0.000001956 0.000020767 7 6 0.000022314 0.000037062 -0.000050910 8 1 -0.000018449 0.000015569 -0.000007374 9 6 0.000070818 -0.000001392 -0.000021195 10 1 0.000003167 0.000012037 0.000000709 11 6 0.000071800 -0.000011215 0.000054335 12 1 -0.000017581 -0.000008651 -0.000001885 13 6 0.000012819 0.000015039 -0.000029941 14 1 -0.000011196 0.000008026 0.000014984 15 1 -0.000010875 -0.000003825 -0.000010230 16 6 -0.000034331 0.000011014 0.000011405 17 1 0.000014376 0.000010916 -0.000010063 18 1 -0.000007568 -0.000012056 -0.000009504 19 6 0.000009558 -0.000013516 -0.000001203 20 6 -0.000021766 0.000033928 0.000008483 21 8 -0.000004958 0.000069191 0.000002189 22 8 0.000006117 -0.000043178 0.000022819 23 8 -0.000001677 -0.000035216 -0.000003162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103342 RMS 0.000031705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092222 RMS 0.000017425 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 12 21 22 23 26 28 29 30 31 32 33 38 39 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 --- -0.09105 0.00109 0.00305 0.00774 0.00875 Eigenvalues --- 0.01083 0.01227 0.01369 0.01849 0.02118 Eigenvalues --- 0.02303 0.02684 0.02856 0.03129 0.03233 Eigenvalues --- 0.03426 0.03541 0.03781 0.03833 0.03958 Eigenvalues --- 0.04026 0.04235 0.04325 0.04880 0.05636 Eigenvalues --- 0.06492 0.06534 0.06656 0.07386 0.08090 Eigenvalues --- 0.08910 0.09602 0.09995 0.10267 0.10974 Eigenvalues --- 0.11673 0.13534 0.14821 0.16470 0.22023 Eigenvalues --- 0.27424 0.30155 0.31591 0.32507 0.34714 Eigenvalues --- 0.36954 0.37811 0.39047 0.39541 0.39902 Eigenvalues --- 0.40118 0.40229 0.40612 0.40697 0.40945 Eigenvalues --- 0.42866 0.44879 0.45743 0.48606 0.52838 Eigenvalues --- 0.66162 0.96441 0.97510 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61577 -0.58383 0.13827 -0.13144 0.12412 D7 D28 D16 D65 D13 1 0.11124 -0.10777 -0.10763 0.10568 -0.10545 RFO step: Lambda0=3.850593219D-08 Lambda=-5.41248014D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168434 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 0.00000 0.00000 0.00003 0.00003 2.07775 R2 2.63948 -0.00005 0.00000 0.00003 0.00003 2.63951 R3 2.63527 -0.00009 0.00000 -0.00061 -0.00061 2.63467 R4 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R5 2.63522 -0.00006 0.00000 -0.00041 -0.00041 2.63481 R6 2.08293 -0.00001 0.00000 0.00005 0.00005 2.08297 R7 4.10155 -0.00007 0.00000 -0.00028 -0.00028 4.10127 R8 2.81527 -0.00003 0.00000 -0.00009 -0.00009 2.81519 R9 2.08298 -0.00001 0.00000 -0.00006 -0.00006 2.08292 R10 4.10103 -0.00007 0.00000 0.00061 0.00061 4.10163 R11 2.81525 -0.00002 0.00000 -0.00006 -0.00006 2.81519 R12 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06466 R13 2.66487 -0.00004 0.00000 -0.00027 -0.00027 2.66460 R14 2.81220 0.00003 0.00000 0.00021 0.00021 2.81241 R15 2.06467 -0.00001 0.00000 0.00002 0.00002 2.06469 R16 2.81222 0.00001 0.00000 0.00001 0.00001 2.81224 R17 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12816 R18 2.12406 0.00000 0.00000 0.00005 0.00005 2.12411 R19 2.87633 -0.00002 0.00000 -0.00003 -0.00003 2.87631 R20 2.12812 0.00000 0.00000 0.00002 0.00002 2.12814 R21 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 R22 2.30644 0.00006 0.00000 0.00006 0.00006 2.30651 R23 2.66376 0.00004 0.00000 0.00014 0.00014 2.66391 R24 2.30644 0.00004 0.00000 0.00008 0.00008 2.30652 R25 2.66384 0.00000 0.00000 -0.00007 -0.00007 2.66377 A1 2.10135 -0.00001 0.00000 -0.00010 -0.00010 2.10126 A2 2.10781 -0.00001 0.00000 0.00001 0.00001 2.10782 A3 2.06142 0.00001 0.00000 0.00010 0.00010 2.06152 A4 2.10132 0.00000 0.00000 -0.00013 -0.00013 2.10120 A5 2.06155 0.00000 0.00000 -0.00006 -0.00006 2.06149 A6 2.10770 0.00000 0.00000 0.00020 0.00020 2.10790 A7 2.10283 0.00000 0.00000 0.00016 0.00016 2.10299 A8 1.61845 0.00001 0.00000 -0.00009 -0.00009 1.61836 A9 2.08872 0.00001 0.00000 0.00041 0.00041 2.08913 A10 1.70217 0.00001 0.00000 0.00055 0.00055 1.70272 A11 2.02242 -0.00002 0.00000 -0.00060 -0.00060 2.02182 A12 1.74237 -0.00002 0.00000 -0.00036 -0.00036 1.74201 A13 2.10269 0.00000 0.00000 0.00005 0.00005 2.10274 A14 1.61863 0.00001 0.00000 0.00048 0.00048 1.61911 A15 2.08900 0.00001 0.00000 0.00009 0.00009 2.08909 A16 1.70297 0.00000 0.00000 -0.00045 -0.00045 1.70252 A17 2.02203 0.00000 0.00000 0.00012 0.00011 2.02215 A18 1.74203 -0.00002 0.00000 -0.00070 -0.00070 1.74133 A19 1.56459 0.00000 0.00000 -0.00090 -0.00090 1.56368 A20 1.87498 0.00000 0.00000 0.00013 0.00013 1.87510 A21 1.73829 -0.00001 0.00000 0.00058 0.00058 1.73887 A22 2.19875 -0.00001 0.00000 0.00008 0.00008 2.19883 A23 2.10140 0.00001 0.00000 0.00020 0.00020 2.10160 A24 1.86727 0.00000 0.00000 -0.00010 -0.00010 1.86716 A25 1.87536 -0.00001 0.00000 -0.00017 -0.00017 1.87518 A26 1.56404 0.00001 0.00000 0.00054 0.00054 1.56458 A27 1.73788 -0.00001 0.00000 -0.00050 -0.00050 1.73738 A28 2.19885 -0.00002 0.00000 -0.00015 -0.00015 2.19871 A29 1.86719 0.00002 0.00000 0.00022 0.00022 1.86742 A30 2.10169 0.00000 0.00000 -0.00006 -0.00006 2.10163 A31 1.87278 0.00001 0.00000 0.00023 0.00023 1.87302 A32 1.92420 0.00000 0.00000 -0.00001 -0.00001 1.92419 A33 1.98126 -0.00001 0.00000 0.00004 0.00004 1.98130 A34 1.85522 0.00000 0.00000 -0.00025 -0.00025 1.85496 A35 1.90506 0.00000 0.00000 0.00012 0.00012 1.90517 A36 1.92037 0.00001 0.00000 -0.00014 -0.00014 1.92024 A37 1.98127 -0.00001 0.00000 -0.00014 -0.00014 1.98112 A38 1.87312 0.00001 0.00000 -0.00006 -0.00006 1.87306 A39 1.92423 -0.00001 0.00000 -0.00016 -0.00016 1.92407 A40 1.90527 -0.00001 0.00000 -0.00011 -0.00011 1.90516 A41 1.92014 0.00002 0.00000 0.00024 0.00024 1.92038 A42 1.85485 0.00001 0.00000 0.00025 0.00025 1.85511 A43 2.35367 -0.00002 0.00000 -0.00014 -0.00014 2.35352 A44 1.90336 -0.00002 0.00000 -0.00016 -0.00016 1.90320 A45 2.02615 0.00004 0.00000 0.00030 0.00030 2.02646 A46 2.35362 -0.00001 0.00000 -0.00010 -0.00010 2.35351 A47 1.90331 -0.00001 0.00000 0.00001 0.00001 1.90332 A48 2.02626 0.00002 0.00000 0.00009 0.00009 2.02635 A49 1.88349 0.00000 0.00000 0.00004 0.00004 1.88353 D1 0.00024 0.00000 0.00000 -0.00032 -0.00032 -0.00008 D2 -2.97268 0.00000 0.00000 -0.00041 -0.00041 -2.97309 D3 2.97323 0.00000 0.00000 -0.00026 -0.00026 2.97298 D4 0.00031 0.00000 0.00000 -0.00034 -0.00034 -0.00003 D5 0.02390 -0.00001 0.00000 -0.00074 -0.00074 0.02316 D6 1.77594 0.00001 0.00000 -0.00013 -0.00013 1.77581 D7 -2.71063 0.00000 0.00000 -0.00053 -0.00053 -2.71116 D8 -2.94844 -0.00001 0.00000 -0.00079 -0.00079 -2.94923 D9 -1.19640 0.00001 0.00000 -0.00018 -0.00018 -1.19659 D10 0.60021 -0.00001 0.00000 -0.00058 -0.00058 0.59963 D11 2.94948 -0.00001 0.00000 -0.00060 -0.00060 2.94888 D12 1.19642 -0.00001 0.00000 -0.00037 -0.00037 1.19605 D13 -0.59995 0.00001 0.00000 0.00015 0.00015 -0.59980 D14 -0.02280 -0.00001 0.00000 -0.00065 -0.00065 -0.02345 D15 -1.77586 -0.00001 0.00000 -0.00042 -0.00042 -1.77628 D16 2.71096 0.00001 0.00000 0.00009 0.00009 2.71105 D17 1.03595 -0.00001 0.00000 0.00187 0.00187 1.03782 D18 -1.19573 0.00000 0.00000 0.00186 0.00186 -1.19387 D19 2.97877 0.00000 0.00000 0.00186 0.00186 2.98063 D20 -3.13126 -0.00001 0.00000 0.00209 0.00209 -3.12916 D21 0.92026 0.00001 0.00000 0.00208 0.00208 0.92233 D22 -1.18843 0.00001 0.00000 0.00208 0.00208 -1.18635 D23 -1.07154 -0.00003 0.00000 0.00153 0.00153 -1.07001 D24 2.97997 -0.00001 0.00000 0.00152 0.00152 2.98149 D25 0.87129 -0.00001 0.00000 0.00152 0.00152 0.87281 D26 1.53104 0.00001 0.00000 0.00203 0.00203 1.53307 D27 -2.73887 0.00001 0.00000 0.00186 0.00186 -2.73702 D28 -0.57530 0.00001 0.00000 0.00170 0.00170 -0.57360 D29 -1.22162 0.00001 0.00000 0.00208 0.00208 -1.21954 D30 0.79165 0.00001 0.00000 0.00190 0.00190 0.79356 D31 2.95523 0.00001 0.00000 0.00174 0.00174 2.95697 D32 -3.02635 0.00001 0.00000 0.00181 0.00181 -3.02453 D33 -1.01308 0.00001 0.00000 0.00164 0.00164 -1.01144 D34 1.15049 0.00002 0.00000 0.00148 0.00148 1.15197 D35 1.19528 0.00000 0.00000 0.00181 0.00181 1.19709 D36 -1.03641 0.00001 0.00000 0.00205 0.00205 -1.03436 D37 -2.97937 0.00001 0.00000 0.00189 0.00189 -2.97748 D38 -0.92070 0.00000 0.00000 0.00173 0.00173 -0.91897 D39 3.13079 0.00001 0.00000 0.00197 0.00197 3.13277 D40 1.18784 0.00000 0.00000 0.00181 0.00181 1.18965 D41 -2.98015 0.00000 0.00000 0.00190 0.00190 -2.97825 D42 1.07135 0.00001 0.00000 0.00214 0.00214 1.07349 D43 -0.87161 0.00001 0.00000 0.00198 0.00198 -0.86963 D44 0.57318 -0.00002 0.00000 0.00097 0.00097 0.57415 D45 -1.53368 0.00000 0.00000 0.00123 0.00123 -1.53244 D46 2.73647 0.00000 0.00000 0.00105 0.00105 2.73752 D47 -2.95805 0.00000 0.00000 0.00166 0.00166 -2.95639 D48 1.21828 0.00002 0.00000 0.00193 0.00193 1.22021 D49 -0.79476 0.00001 0.00000 0.00174 0.00174 -0.79301 D50 -1.15269 -0.00002 0.00000 0.00080 0.00080 -1.15189 D51 3.02364 0.00000 0.00000 0.00107 0.00107 3.02470 D52 1.01060 0.00000 0.00000 0.00088 0.00088 1.01148 D53 0.00031 0.00001 0.00000 -0.00225 -0.00225 -0.00194 D54 1.79241 0.00001 0.00000 -0.00174 -0.00174 1.79067 D55 -1.85248 0.00001 0.00000 -0.00171 -0.00171 -1.85419 D56 -1.79216 0.00000 0.00000 -0.00119 -0.00119 -1.79335 D57 -0.00006 0.00001 0.00000 -0.00068 -0.00068 -0.00074 D58 2.63823 0.00000 0.00000 -0.00065 -0.00065 2.63758 D59 1.85344 -0.00001 0.00000 -0.00158 -0.00158 1.85186 D60 -2.63764 0.00000 0.00000 -0.00107 -0.00107 -2.63872 D61 0.00065 0.00000 0.00000 -0.00104 -0.00104 -0.00039 D62 -1.20651 0.00001 0.00000 0.00185 0.00185 -1.20466 D63 1.93842 0.00000 0.00000 0.00139 0.00139 1.93982 D64 0.45632 0.00001 0.00000 0.00118 0.00118 0.45750 D65 -2.68193 0.00000 0.00000 0.00072 0.00072 -2.68121 D66 3.12766 0.00001 0.00000 0.00151 0.00151 3.12917 D67 -0.01059 0.00000 0.00000 0.00106 0.00106 -0.00954 D68 1.20451 0.00001 0.00000 0.00128 0.00128 1.20579 D69 -1.93975 0.00001 0.00000 0.00103 0.00103 -1.93872 D70 -3.12943 0.00000 0.00000 0.00096 0.00096 -3.12847 D71 0.00950 0.00000 0.00000 0.00071 0.00071 0.01020 D72 -0.45748 0.00000 0.00000 0.00095 0.00095 -0.45653 D73 2.68144 0.00000 0.00000 0.00070 0.00070 2.68214 D74 0.00142 0.00000 0.00000 -0.00177 -0.00177 -0.00035 D75 2.09006 0.00000 0.00000 -0.00201 -0.00201 2.08804 D76 -2.16409 0.00001 0.00000 -0.00163 -0.00163 -2.16573 D77 -2.08664 0.00000 0.00000 -0.00217 -0.00217 -2.08881 D78 0.00200 -0.00001 0.00000 -0.00242 -0.00242 -0.00042 D79 2.03104 0.00000 0.00000 -0.00204 -0.00204 2.02900 D80 2.16707 0.00000 0.00000 -0.00186 -0.00186 2.16521 D81 -2.02748 -0.00001 0.00000 -0.00211 -0.00211 -2.02958 D82 0.00156 0.00000 0.00000 -0.00173 -0.00173 -0.00017 D83 -0.01613 0.00000 0.00000 -0.00004 -0.00004 -0.01617 D84 3.12336 0.00000 0.00000 -0.00024 -0.00024 3.12312 D85 0.01653 0.00000 0.00000 -0.00061 -0.00061 0.01592 D86 -3.12243 -0.00001 0.00000 -0.00097 -0.00097 -3.12340 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007847 0.001800 NO RMS Displacement 0.001684 0.001200 NO Predicted change in Energy=-2.514063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164950 0.611862 -0.573605 2 1 0 1.569428 1.116331 -1.462875 3 6 0 1.048007 -0.779656 -0.542457 4 1 0 1.359283 -1.383479 -1.406980 5 6 0 0.572252 1.344197 0.454112 6 1 0 0.481147 2.440143 0.379384 7 6 0 0.345275 -1.356458 0.514658 8 1 0 0.072168 -2.423987 0.487997 9 6 0 -1.552557 -0.559401 -0.173796 10 1 0 -1.511264 -1.227858 -1.037032 11 6 0 -1.433705 0.845231 -0.207219 12 1 0 -1.283544 1.455580 -1.100901 13 6 0 0.532160 0.781782 1.833019 14 1 0 1.487894 1.084132 2.346261 15 1 0 -0.303204 1.251319 2.420515 16 6 0 0.404986 -0.734589 1.867072 17 1 0 1.299172 -1.168660 2.396465 18 1 0 -0.494550 -1.031995 2.471904 19 6 0 -2.212358 1.375185 0.944955 20 6 0 -2.404165 -0.895745 0.999474 21 8 0 -2.457344 2.489482 1.378622 22 8 0 -2.830525 -1.931241 1.484990 23 8 0 -2.772479 0.295331 1.657256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099496 0.000000 3 C 1.396771 2.171133 0.000000 4 H 2.171097 2.509250 1.099497 0.000000 5 C 1.394205 2.172814 2.393792 3.394597 0.000000 6 H 2.172185 2.516099 3.396796 4.310719 1.102263 7 C 2.393840 3.394683 1.394283 2.172932 2.710852 8 H 3.396697 4.310631 2.172078 2.516000 3.801374 9 C 2.986059 3.770490 2.635783 3.267822 2.921089 10 H 3.280466 3.894513 2.644873 2.898469 3.630429 11 C 2.634712 3.266340 2.985219 3.769264 2.170297 12 H 2.642920 2.895784 3.277845 3.890819 2.423727 13 C 2.494221 3.471422 2.889130 3.983727 1.489733 14 H 2.975391 3.810145 3.465819 4.493602 2.118081 15 H 3.395458 4.313432 3.837946 4.935153 2.154482 16 C 2.889184 3.983765 2.494261 3.471478 2.519084 17 H 3.465486 4.493187 2.975176 3.809981 3.258158 18 H 3.838142 4.935362 3.395516 4.313464 3.294820 19 C 3.780859 4.490719 4.181592 5.089051 2.827709 20 C 4.181632 5.089308 3.782660 4.493601 3.764813 21 O 4.523015 5.116106 5.163844 6.109504 3.368212 22 O 5.164205 6.110416 4.525450 5.120354 4.834262 23 O 4.536550 5.409383 4.537670 5.411045 3.706063 6 7 8 9 10 6 H 0.000000 7 C 3.801439 0.000000 8 H 4.882502 1.102233 0.000000 9 C 3.665955 2.170491 2.560153 0.000000 10 H 4.407967 2.423018 2.502738 1.092574 0.000000 11 C 2.560177 2.921182 3.665892 1.410047 2.234346 12 H 2.504944 3.629137 4.406086 2.234287 2.693840 13 C 2.205860 2.518943 3.506799 3.189376 4.056036 14 H 2.592472 3.258348 4.214775 4.277410 5.078083 15 H 2.488920 3.294437 4.169341 3.401476 4.422710 16 C 3.506842 1.489735 2.206056 2.833339 3.514136 17 H 4.214408 2.118109 2.592998 3.887132 4.437450 18 H 4.169697 2.154389 2.488915 2.888330 3.658511 19 C 2.951097 3.766764 4.456633 2.330142 3.345988 20 C 4.453952 2.829615 2.954549 1.488263 2.248317 21 O 3.104133 4.836564 5.597663 3.538972 4.533108 22 O 5.594509 3.370107 3.108444 2.503341 2.931858 23 O 4.101130 3.708682 4.105348 2.360409 3.342149 11 12 13 14 15 11 C 0.000000 12 H 1.092585 0.000000 13 C 2.833941 3.515490 0.000000 14 H 3.887554 4.438668 1.126171 0.000000 15 H 2.889278 3.661033 1.124032 1.800416 0.000000 16 C 3.190502 4.056703 1.522076 2.170268 2.179831 17 H 4.278264 5.078251 2.170254 2.261240 2.902496 18 H 3.403482 4.424419 2.179930 2.902390 2.291894 19 C 1.488173 2.248263 2.945023 3.967397 2.416089 20 C 2.330000 3.346057 3.482944 4.569669 3.323143 21 O 2.503256 2.931688 3.472729 4.298400 2.694237 22 O 3.538852 4.533270 4.334659 5.336948 4.170281 23 O 2.360292 3.342236 3.344872 4.387223 2.755685 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124027 1.800502 0.000000 19 C 3.485962 4.572621 3.328206 0.000000 20 C 2.944491 3.967464 2.415211 2.279668 0.000000 21 O 4.338911 5.341294 4.177156 1.220550 3.406809 22 O 3.470806 4.297292 2.690617 3.406790 1.220557 23 O 3.346796 4.389538 2.759422 1.409679 1.409608 21 22 23 21 O 0.000000 22 O 4.437721 0.000000 23 O 2.234110 2.233980 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.305812 -0.701448 -0.662048 2 1 0 -2.913639 -1.259740 -1.388512 3 6 0 -2.307706 0.695319 -0.664353 4 1 0 -2.917003 1.249504 -1.392728 5 6 0 -1.368829 -1.355901 0.136426 6 1 0 -1.208538 -2.441717 0.034974 7 6 0 -1.372463 1.354945 0.132039 8 1 0 -1.215053 2.440773 0.026604 9 6 0 0.291772 0.704649 -1.100223 10 1 0 -0.066499 1.346067 -1.908890 11 6 0 0.292320 -0.705397 -1.099542 12 1 0 -0.066085 -1.347773 -1.907404 13 6 0 -0.964387 -0.758794 1.439958 14 1 0 -1.690406 -1.128282 2.217542 15 1 0 0.047130 -1.141648 1.746068 16 6 0 -0.966667 0.763278 1.437631 17 1 0 -1.694112 1.132952 2.213781 18 1 0 0.043590 1.150241 1.742717 19 6 0 1.425589 -1.139515 -0.238204 20 6 0 1.424518 1.140152 -0.238742 21 8 0 1.886894 -2.218262 0.098318 22 8 0 1.884690 2.219458 0.097559 23 8 0 2.077241 0.000789 0.273897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201220 0.8809198 0.6754285 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5667029570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000759 -0.000089 -0.000781 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504196664145E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9989 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 0.000072818 -0.000035920 -0.000124094 2 1 0.000002382 -0.000002248 -0.000002984 3 6 0.000005408 -0.000014070 -0.000070151 4 1 -0.000001896 -0.000002853 0.000007054 5 6 -0.000012172 0.000128981 0.000114798 6 1 -0.000004796 0.000001884 -0.000020347 7 6 0.000002191 -0.000068062 0.000049910 8 1 -0.000001860 -0.000014040 0.000009306 9 6 -0.000035463 -0.000004396 0.000012004 10 1 -0.000002690 -0.000003266 0.000001137 11 6 -0.000029234 0.000029909 -0.000029896 12 1 -0.000001662 0.000006740 0.000005817 13 6 -0.000012528 -0.000010217 0.000062943 14 1 0.000000555 -0.000004423 -0.000004622 15 1 0.000003141 0.000001222 -0.000004203 16 6 -0.000001364 0.000006553 0.000008880 17 1 -0.000003304 -0.000000622 0.000001676 18 1 0.000020165 0.000004466 0.000017605 19 6 -0.000019815 -0.000001678 0.000019296 20 6 0.000009711 -0.000048687 -0.000031478 21 8 0.000001088 -0.000061286 -0.000004224 22 8 0.000007218 0.000044956 -0.000019264 23 8 0.000002105 0.000047057 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128981 RMS 0.000035516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151266 RMS 0.000019537 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 21 22 23 26 28 29 30 31 32 33 38 39 40 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 --- -0.09076 0.00063 0.00394 0.00746 0.00910 Eigenvalues --- 0.01082 0.01253 0.01364 0.01825 0.02086 Eigenvalues --- 0.02301 0.02701 0.02802 0.03126 0.03230 Eigenvalues --- 0.03410 0.03536 0.03780 0.03820 0.03975 Eigenvalues --- 0.04029 0.04246 0.04333 0.04857 0.05627 Eigenvalues --- 0.06494 0.06539 0.06658 0.07396 0.08089 Eigenvalues --- 0.08875 0.09606 0.10006 0.10266 0.11052 Eigenvalues --- 0.11677 0.13536 0.14825 0.16469 0.22128 Eigenvalues --- 0.27457 0.30171 0.31600 0.32850 0.34777 Eigenvalues --- 0.37014 0.37833 0.39078 0.39558 0.39902 Eigenvalues --- 0.40117 0.40227 0.40619 0.40697 0.40958 Eigenvalues --- 0.43022 0.44883 0.45797 0.48596 0.52923 Eigenvalues --- 0.66304 0.96466 0.97676 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61715 -0.58015 0.13827 -0.13057 0.12179 D7 D28 D16 D65 D13 1 0.11155 -0.10788 -0.10669 0.10628 -0.10470 RFO step: Lambda0=6.580398372D-09 Lambda=-3.78927998D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140709 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07773 R2 2.63951 0.00004 0.00000 -0.00001 -0.00001 2.63951 R3 2.63467 0.00015 0.00000 0.00026 0.00026 2.63493 R4 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07774 R5 2.63481 0.00007 0.00000 0.00013 0.00013 2.63494 R6 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R7 4.10127 0.00004 0.00000 0.00011 0.00011 4.10137 R8 2.81519 0.00006 0.00000 0.00004 0.00004 2.81522 R9 2.08292 0.00001 0.00000 0.00002 0.00002 2.08294 R10 4.10163 0.00005 0.00000 -0.00013 -0.00013 4.10150 R11 2.81519 0.00005 0.00000 0.00004 0.00004 2.81523 R12 2.06466 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66460 0.00004 0.00000 0.00009 0.00009 2.66469 R14 2.81241 -0.00004 0.00000 -0.00012 -0.00012 2.81229 R15 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R16 2.81224 0.00000 0.00000 0.00004 0.00004 2.81228 R17 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R18 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R19 2.87631 0.00002 0.00000 0.00000 0.00000 2.87631 R20 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R21 2.12410 -0.00001 0.00000 0.00000 0.00000 2.12410 R22 2.30651 -0.00006 0.00000 -0.00002 -0.00002 2.30648 R23 2.66391 -0.00004 0.00000 -0.00007 -0.00007 2.66383 R24 2.30652 -0.00005 0.00000 -0.00003 -0.00003 2.30648 R25 2.66377 0.00001 0.00000 0.00002 0.00002 2.66379 A1 2.10126 0.00001 0.00000 0.00002 0.00002 2.10127 A2 2.10782 0.00001 0.00000 -0.00002 -0.00002 2.10780 A3 2.06152 -0.00002 0.00000 0.00001 0.00001 2.06153 A4 2.10120 0.00000 0.00000 0.00007 0.00007 2.10127 A5 2.06149 0.00001 0.00000 0.00000 0.00000 2.06150 A6 2.10790 -0.00001 0.00000 -0.00007 -0.00007 2.10783 A7 2.10299 0.00000 0.00000 -0.00016 -0.00016 2.10282 A8 1.61836 -0.00002 0.00000 0.00030 0.00030 1.61865 A9 2.08913 -0.00001 0.00000 -0.00009 -0.00009 2.08904 A10 1.70272 0.00000 0.00000 -0.00009 -0.00009 1.70262 A11 2.02182 0.00001 0.00000 0.00025 0.00025 2.02207 A12 1.74201 0.00001 0.00000 -0.00022 -0.00022 1.74180 A13 2.10274 -0.00001 0.00000 0.00009 0.00009 2.10283 A14 1.61911 -0.00002 0.00000 -0.00060 -0.00060 1.61851 A15 2.08909 0.00001 0.00000 0.00001 0.00001 2.08910 A16 1.70252 0.00001 0.00000 0.00014 0.00014 1.70266 A17 2.02215 0.00000 0.00000 -0.00010 -0.00010 2.02204 A18 1.74133 0.00001 0.00000 0.00051 0.00051 1.74183 A19 1.56368 -0.00001 0.00000 0.00056 0.00056 1.56424 A20 1.87510 0.00001 0.00000 0.00000 0.00000 1.87511 A21 1.73887 0.00001 0.00000 -0.00090 -0.00090 1.73798 A22 2.19883 0.00001 0.00000 -0.00006 -0.00006 2.19877 A23 2.10160 -0.00001 0.00000 0.00006 0.00006 2.10166 A24 1.86716 -0.00001 0.00000 0.00011 0.00011 1.86727 A25 1.87518 0.00000 0.00000 0.00003 0.00003 1.87521 A26 1.56458 -0.00001 0.00000 -0.00042 -0.00042 1.56416 A27 1.73738 0.00001 0.00000 0.00088 0.00088 1.73826 A28 2.19871 0.00001 0.00000 0.00008 0.00008 2.19879 A29 1.86742 -0.00002 0.00000 -0.00015 -0.00016 1.86726 A30 2.10163 0.00001 0.00000 -0.00012 -0.00012 2.10151 A31 1.87302 -0.00001 0.00000 -0.00002 -0.00002 1.87300 A32 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A33 1.98130 0.00001 0.00000 -0.00007 -0.00007 1.98123 A34 1.85496 0.00000 0.00000 0.00006 0.00006 1.85502 A35 1.90517 0.00000 0.00000 -0.00002 -0.00002 1.90516 A36 1.92024 0.00000 0.00000 0.00006 0.00006 1.92030 A37 1.98112 0.00001 0.00000 0.00014 0.00014 1.98126 A38 1.87306 0.00000 0.00000 -0.00004 -0.00004 1.87302 A39 1.92407 0.00001 0.00000 0.00004 0.00004 1.92410 A40 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A41 1.92038 -0.00002 0.00000 -0.00008 -0.00008 1.92030 A42 1.85511 0.00000 0.00000 -0.00006 -0.00006 1.85505 A43 2.35352 0.00002 0.00000 0.00004 0.00004 2.35357 A44 1.90320 0.00002 0.00000 0.00009 0.00009 1.90329 A45 2.02646 -0.00003 0.00000 -0.00013 -0.00013 2.02633 A46 2.35351 0.00000 0.00000 0.00005 0.00005 2.35357 A47 1.90332 0.00001 0.00000 -0.00003 -0.00003 1.90329 A48 2.02635 -0.00001 0.00000 -0.00002 -0.00002 2.02633 A49 1.88353 0.00000 0.00000 -0.00001 -0.00001 1.88352 D1 -0.00008 0.00000 0.00000 0.00012 0.00012 0.00003 D2 -2.97309 0.00000 0.00000 0.00009 0.00009 -2.97300 D3 2.97298 0.00000 0.00000 0.00016 0.00016 2.97313 D4 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D5 0.02316 0.00001 0.00000 0.00019 0.00019 0.02335 D6 1.77581 -0.00001 0.00000 0.00023 0.00023 1.77605 D7 -2.71116 0.00000 0.00000 0.00014 0.00014 -2.71102 D8 -2.94923 0.00001 0.00000 0.00015 0.00015 -2.94909 D9 -1.19659 0.00000 0.00000 0.00019 0.00019 -1.19640 D10 0.59963 0.00000 0.00000 0.00010 0.00010 0.59973 D11 2.94888 0.00000 0.00000 0.00015 0.00015 2.94903 D12 1.19605 0.00001 0.00000 0.00033 0.00033 1.19639 D13 -0.59980 0.00000 0.00000 0.00010 0.00010 -0.59970 D14 -0.02345 0.00000 0.00000 0.00011 0.00011 -0.02334 D15 -1.77628 0.00000 0.00000 0.00030 0.00029 -1.77598 D16 2.71105 0.00000 0.00000 0.00006 0.00006 2.71111 D17 1.03782 0.00001 0.00000 -0.00207 -0.00207 1.03574 D18 -1.19387 0.00000 0.00000 -0.00200 -0.00200 -1.19587 D19 2.98063 -0.00001 0.00000 -0.00188 -0.00188 2.97875 D20 -3.12916 0.00000 0.00000 -0.00220 -0.00220 -3.13136 D21 0.92233 -0.00001 0.00000 -0.00213 -0.00213 0.92021 D22 -1.18635 -0.00001 0.00000 -0.00201 -0.00200 -1.18836 D23 -1.07001 0.00001 0.00000 -0.00202 -0.00202 -1.07202 D24 2.98149 0.00000 0.00000 -0.00194 -0.00194 2.97955 D25 0.87281 0.00000 0.00000 -0.00182 -0.00182 0.87099 D26 1.53307 0.00000 0.00000 -0.00060 -0.00060 1.53248 D27 -2.73702 0.00000 0.00000 -0.00054 -0.00054 -2.73756 D28 -0.57360 0.00000 0.00000 -0.00052 -0.00052 -0.57412 D29 -1.21954 0.00000 0.00000 -0.00055 -0.00055 -1.22009 D30 0.79356 0.00000 0.00000 -0.00050 -0.00050 0.79306 D31 2.95697 0.00000 0.00000 -0.00047 -0.00047 2.95650 D32 -3.02453 -0.00001 0.00000 -0.00040 -0.00040 -3.02494 D33 -1.01144 -0.00001 0.00000 -0.00034 -0.00035 -1.01178 D34 1.15197 -0.00001 0.00000 -0.00032 -0.00032 1.15165 D35 1.19709 -0.00001 0.00000 -0.00202 -0.00202 1.19507 D36 -1.03436 -0.00002 0.00000 -0.00218 -0.00218 -1.03654 D37 -2.97748 -0.00002 0.00000 -0.00193 -0.00193 -2.97941 D38 -0.91897 0.00000 0.00000 -0.00202 -0.00202 -0.92099 D39 3.13277 -0.00001 0.00000 -0.00218 -0.00218 3.13059 D40 1.18965 -0.00001 0.00000 -0.00194 -0.00194 1.18771 D41 -2.97825 -0.00001 0.00000 -0.00207 -0.00207 -2.98032 D42 1.07349 -0.00002 0.00000 -0.00223 -0.00223 1.07126 D43 -0.86963 -0.00002 0.00000 -0.00199 -0.00199 -0.87161 D44 0.57415 0.00000 0.00000 -0.00050 -0.00050 0.57365 D45 -1.53244 0.00000 0.00000 -0.00054 -0.00054 -1.53299 D46 2.73752 0.00000 0.00000 -0.00047 -0.00047 2.73705 D47 -2.95639 0.00000 0.00000 -0.00050 -0.00050 -2.95689 D48 1.22021 0.00000 0.00000 -0.00055 -0.00055 1.21966 D49 -0.79301 0.00000 0.00000 -0.00047 -0.00047 -0.79349 D50 -1.15189 0.00002 0.00000 -0.00010 -0.00010 -1.15199 D51 3.02470 0.00001 0.00000 -0.00014 -0.00014 3.02456 D52 1.01148 0.00001 0.00000 -0.00007 -0.00007 1.01141 D53 -0.00194 0.00000 0.00000 0.00239 0.00239 0.00045 D54 1.79067 0.00000 0.00000 0.00189 0.00189 1.79256 D55 -1.85419 0.00000 0.00000 0.00145 0.00145 -1.85274 D56 -1.79335 0.00000 0.00000 0.00167 0.00167 -1.79167 D57 -0.00074 0.00000 0.00000 0.00118 0.00118 0.00044 D58 2.63758 -0.00001 0.00000 0.00073 0.00073 2.63832 D59 1.85186 0.00001 0.00000 0.00142 0.00142 1.85329 D60 -2.63872 0.00001 0.00000 0.00093 0.00093 -2.63779 D61 -0.00039 0.00000 0.00000 0.00048 0.00048 0.00009 D62 -1.20466 0.00000 0.00000 -0.00082 -0.00082 -1.20547 D63 1.93982 0.00000 0.00000 -0.00079 -0.00079 1.93903 D64 0.45750 0.00000 0.00000 -0.00069 -0.00069 0.45681 D65 -2.68121 0.00000 0.00000 -0.00066 -0.00066 -2.68187 D66 3.12917 -0.00001 0.00000 -0.00050 -0.00050 3.12868 D67 -0.00954 0.00000 0.00000 -0.00047 -0.00047 -0.01001 D68 1.20579 0.00000 0.00000 -0.00066 -0.00066 1.20512 D69 -1.93872 0.00000 0.00000 -0.00068 -0.00068 -1.93941 D70 -3.12847 0.00000 0.00000 -0.00033 -0.00033 -3.12880 D71 0.01020 0.00000 0.00000 -0.00035 -0.00035 0.00985 D72 -0.45653 0.00000 0.00000 -0.00067 -0.00067 -0.45721 D73 2.68214 0.00000 0.00000 -0.00069 -0.00069 2.68145 D74 -0.00035 0.00000 0.00000 0.00068 0.00068 0.00033 D75 2.08804 0.00000 0.00000 0.00071 0.00071 2.08875 D76 -2.16573 -0.00001 0.00000 0.00059 0.00059 -2.16514 D77 -2.08881 0.00000 0.00000 0.00077 0.00077 -2.08804 D78 -0.00042 0.00000 0.00000 0.00080 0.00080 0.00038 D79 2.02900 -0.00001 0.00000 0.00067 0.00067 2.02967 D80 2.16521 0.00000 0.00000 0.00067 0.00067 2.16588 D81 -2.02958 0.00000 0.00000 0.00070 0.00070 -2.02888 D82 -0.00017 -0.00001 0.00000 0.00058 0.00058 0.00041 D83 -0.01617 0.00000 0.00000 0.00005 0.00005 -0.01611 D84 3.12312 0.00000 0.00000 0.00004 0.00004 3.12316 D85 0.01592 0.00000 0.00000 0.00025 0.00025 0.01617 D86 -3.12340 0.00000 0.00000 0.00027 0.00027 -3.12313 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006303 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-1.861815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165068 0.611135 -0.574041 2 1 0 1.569594 1.114933 -1.463661 3 6 0 1.047606 -0.780316 -0.542041 4 1 0 1.358603 -1.384842 -1.406164 5 6 0 0.572789 1.344385 0.453453 6 1 0 0.482044 2.440290 0.377862 7 6 0 0.344689 -1.356245 0.515519 8 1 0 0.071259 -2.423725 0.489672 9 6 0 -1.552332 -0.558957 -0.174682 10 1 0 -1.510309 -1.226407 -1.038665 11 6 0 -1.433778 0.845782 -0.206482 12 1 0 -1.284202 1.457305 -1.099456 13 6 0 0.532927 0.782753 1.832706 14 1 0 1.489183 1.084589 2.345273 15 1 0 -0.301770 1.253268 2.420342 16 6 0 0.404608 -0.733505 1.867546 17 1 0 1.298350 -1.167949 2.397382 18 1 0 -0.495234 -1.029832 2.472447 19 6 0 -2.212528 1.374022 0.946441 20 6 0 -2.404294 -0.896952 0.997776 21 8 0 -2.457616 2.487639 1.381759 22 8 0 -2.830934 -1.933077 1.481654 23 8 0 -2.772695 0.293212 1.657179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396766 2.171134 0.000000 4 H 2.171130 2.509323 1.099491 0.000000 5 C 1.394344 2.172923 2.393912 3.394755 0.000000 6 H 2.172200 2.516057 3.396819 4.310770 1.102250 7 C 2.393897 3.394741 1.394352 2.172948 2.710956 8 H 3.396804 4.310756 2.172206 2.516093 3.801512 9 C 2.985442 3.769589 2.635076 3.266829 2.921199 10 H 3.278732 3.892083 2.643589 2.896690 3.629695 11 C 2.635178 3.266985 2.985643 3.769922 2.170353 12 H 2.644048 2.897243 3.279479 3.893107 2.423364 13 C 2.494291 3.471464 2.889204 3.983778 1.489752 14 H 2.975165 3.809904 3.465465 4.493153 2.118079 15 H 3.395627 4.313539 3.838228 4.935445 2.154486 16 C 2.889239 3.983824 2.494343 3.471530 2.519041 17 H 3.465871 4.493638 2.975457 3.810202 3.258393 18 H 3.838029 4.935229 3.395549 4.313510 3.294529 19 C 3.781802 4.492235 4.181534 5.089112 2.828764 20 C 4.181541 5.089022 3.781568 4.491810 3.766019 21 O 4.524408 5.118512 5.164021 6.110004 3.369293 22 O 5.164003 6.109820 4.524077 5.117839 4.835730 23 O 4.537114 5.410208 4.536930 5.409950 3.707585 6 7 8 9 10 6 H 0.000000 7 C 3.801512 0.000000 8 H 4.882610 1.102246 0.000000 9 C 3.665989 2.170422 2.560229 0.000000 10 H 4.406891 2.423502 2.504145 1.092576 0.000000 11 C 2.560134 2.921156 3.665985 1.410092 2.234358 12 H 2.503668 3.630081 4.407379 2.234371 2.693906 13 C 2.206035 2.519073 3.506904 3.190313 4.056638 14 H 2.592867 3.258150 4.214502 4.278111 5.078257 15 H 2.488998 3.294817 4.169762 3.403266 4.424262 16 C 3.506868 1.489756 2.206015 2.833862 3.515099 17 H 4.214761 2.118097 2.592698 3.887515 4.438289 18 H 4.169425 2.154434 2.489025 2.889025 3.660181 19 C 2.953122 3.765556 4.455020 2.330061 3.346041 20 C 4.455606 2.828504 2.952553 1.488200 2.248297 21 O 3.106712 4.835156 5.595759 3.538898 4.533209 22 O 5.596474 3.369086 3.106041 2.503293 2.931798 23 O 4.103648 3.707045 4.102791 2.360338 3.342220 11 12 13 14 15 11 C 0.000000 12 H 1.092582 0.000000 13 C 2.833759 3.514905 0.000000 14 H 3.887440 4.438101 1.126168 0.000000 15 H 2.889238 3.660026 1.124020 1.800444 0.000000 16 C 3.189891 4.056455 1.522076 2.170252 2.179867 17 H 4.277821 5.078328 2.170246 2.261208 2.902276 18 H 3.402272 4.423439 2.179873 2.902562 2.291875 19 C 1.488194 2.248204 2.944926 3.967766 2.416188 20 C 2.330077 3.345970 3.485080 4.571807 3.326823 21 O 2.503287 2.931709 3.471793 4.298155 2.692583 22 O 3.538913 4.533122 4.337572 5.339996 4.174997 23 O 2.360353 3.342120 3.346281 4.389004 2.758550 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124025 1.800460 0.000000 19 C 3.484179 4.570899 3.325102 0.000000 20 C 2.945021 3.967608 2.415951 2.279634 0.000000 21 O 4.336368 5.338736 4.172906 1.220538 3.406720 22 O 3.472265 4.298252 2.693142 3.406726 1.220539 23 O 3.345692 4.388200 2.757160 1.409640 1.409618 21 22 23 21 O 0.000000 22 O 4.437575 0.000000 23 O 2.233974 2.233957 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306859 -0.697570 -0.663714 2 1 0 -2.915450 -1.253358 -1.391446 3 6 0 -2.306451 0.699196 -0.663107 4 1 0 -2.914745 1.255964 -1.390340 5 6 0 -1.371056 -1.355302 0.133693 6 1 0 -1.212565 -2.441138 0.029787 7 6 0 -1.370162 1.355654 0.134793 8 1 0 -1.210983 2.441472 0.031803 9 6 0 0.292183 0.705170 -1.099797 10 1 0 -0.066137 1.347207 -1.907953 11 6 0 0.291952 -0.704922 -1.099936 12 1 0 -0.066223 -1.346699 -1.908372 13 6 0 -0.966114 -0.761540 1.438618 14 1 0 -1.693352 -1.131027 2.215059 15 1 0 0.044447 -1.147036 1.744527 16 6 0 -0.965374 0.760536 1.439152 17 1 0 -1.691953 1.130181 2.216126 18 1 0 0.045691 1.144839 1.744918 19 6 0 1.424833 -1.139953 -0.238512 20 6 0 1.425284 1.139681 -0.238391 21 8 0 1.885449 -2.219029 0.097851 22 8 0 1.886340 2.218546 0.098049 23 8 0 2.077192 -0.000279 0.273986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200940 0.8808871 0.6754295 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5631731362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000599 0.000028 0.000415 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198397039E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9989 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 0.000011488 -0.000006018 -0.000028776 2 1 0.000001238 -0.000000766 0.000000344 3 6 0.000001287 0.000004999 -0.000018624 4 1 0.000000429 -0.000000707 0.000003008 5 6 -0.000000698 0.000027287 0.000021485 6 1 -0.000000454 0.000000597 -0.000001123 7 6 0.000007699 -0.000020149 0.000011173 8 1 -0.000002873 -0.000003830 -0.000003247 9 6 -0.000001725 -0.000008096 0.000006805 10 1 -0.000007592 -0.000002378 0.000002633 11 6 -0.000007576 0.000011283 -0.000010621 12 1 0.000003004 -0.000001648 -0.000000026 13 6 -0.000001591 -0.000002899 0.000013424 14 1 -0.000000529 -0.000001083 -0.000000164 15 1 0.000001601 0.000000609 -0.000000933 16 6 -0.000006316 -0.000000692 0.000008487 17 1 0.000000202 0.000000317 0.000000109 18 1 0.000006291 0.000000672 0.000005167 19 6 -0.000005226 0.000006109 0.000002247 20 6 0.000002973 -0.000013554 -0.000012259 21 8 -0.000000093 -0.000009656 -0.000001393 22 8 0.000002548 0.000005982 -0.000003109 23 8 -0.000004086 0.000013621 0.000005393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028776 RMS 0.000008405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030224 RMS 0.000004531 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 21 22 23 26 28 29 30 31 32 33 38 39 40 41 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 --- -0.09068 0.00050 0.00389 0.00792 0.00897 Eigenvalues --- 0.01085 0.01255 0.01360 0.01811 0.02060 Eigenvalues --- 0.02327 0.02688 0.02766 0.03122 0.03219 Eigenvalues --- 0.03399 0.03525 0.03770 0.03812 0.03978 Eigenvalues --- 0.04034 0.04253 0.04335 0.04838 0.05645 Eigenvalues --- 0.06496 0.06544 0.06658 0.07402 0.08076 Eigenvalues --- 0.08846 0.09609 0.10007 0.10269 0.11140 Eigenvalues --- 0.11681 0.13541 0.14833 0.16510 0.22185 Eigenvalues --- 0.27491 0.30169 0.31596 0.32983 0.34864 Eigenvalues --- 0.37069 0.37880 0.39086 0.39579 0.39903 Eigenvalues --- 0.40116 0.40225 0.40626 0.40698 0.40970 Eigenvalues --- 0.43064 0.44885 0.45851 0.48587 0.52981 Eigenvalues --- 0.66362 0.96486 0.97819 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61687 -0.58006 0.13818 -0.13165 0.12147 D7 D28 D65 D16 D10 1 0.11115 -0.10874 0.10704 -0.10542 0.10475 RFO step: Lambda0=3.177300922D-10 Lambda=-8.43366990D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117395 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63951 0.00001 0.00000 -0.00003 -0.00003 2.63948 R3 2.63493 0.00003 0.00000 0.00036 0.00036 2.63529 R4 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07772 R5 2.63494 0.00002 0.00000 0.00019 0.00019 2.63513 R6 2.08295 0.00000 0.00000 -0.00002 -0.00002 2.08294 R7 4.10137 0.00001 0.00000 0.00035 0.00035 4.10172 R8 2.81522 0.00002 0.00000 0.00011 0.00011 2.81534 R9 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R10 4.10150 0.00001 0.00000 -0.00036 -0.00036 4.10114 R11 2.81523 0.00002 0.00000 0.00002 0.00002 2.81525 R12 2.06467 0.00000 0.00000 0.00003 0.00003 2.06470 R13 2.66469 0.00002 0.00000 0.00007 0.00007 2.66476 R14 2.81229 -0.00001 0.00000 -0.00008 -0.00008 2.81221 R15 2.06468 0.00000 0.00000 -0.00003 -0.00003 2.06465 R16 2.81228 0.00000 0.00000 -0.00002 -0.00002 2.81226 R17 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R18 2.12409 0.00000 0.00000 0.00001 0.00001 2.12410 R19 2.87631 0.00001 0.00000 0.00001 0.00001 2.87631 R20 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R21 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12408 R22 2.30648 -0.00001 0.00000 -0.00003 -0.00003 2.30645 R23 2.66383 0.00000 0.00000 -0.00004 -0.00004 2.66380 R24 2.30648 -0.00001 0.00000 -0.00003 -0.00003 2.30646 R25 2.66379 0.00001 0.00000 0.00011 0.00011 2.66390 A1 2.10127 0.00000 0.00000 0.00002 0.00002 2.10130 A2 2.10780 0.00000 0.00000 -0.00005 -0.00005 2.10775 A3 2.06153 0.00000 0.00000 0.00002 0.00002 2.06155 A4 2.10127 0.00000 0.00000 0.00008 0.00008 2.10134 A5 2.06150 0.00000 0.00000 0.00001 0.00001 2.06150 A6 2.10783 0.00000 0.00000 -0.00005 -0.00005 2.10778 A7 2.10282 0.00000 0.00000 -0.00016 -0.00016 2.10266 A8 1.61865 0.00000 0.00000 -0.00036 -0.00036 1.61829 A9 2.08904 0.00000 0.00000 0.00014 0.00014 2.08918 A10 1.70262 0.00000 0.00000 0.00018 0.00018 1.70281 A11 2.02207 0.00000 0.00000 0.00012 0.00012 2.02219 A12 1.74180 0.00000 0.00000 -0.00008 -0.00008 1.74172 A13 2.10283 0.00000 0.00000 0.00003 0.00003 2.10286 A14 1.61851 0.00000 0.00000 0.00003 0.00003 1.61854 A15 2.08910 0.00000 0.00000 -0.00029 -0.00029 2.08881 A16 1.70266 0.00000 0.00000 0.00001 0.00001 1.70267 A17 2.02204 0.00000 0.00000 0.00009 0.00009 2.02214 A18 1.74183 0.00000 0.00000 0.00036 0.00036 1.74219 A19 1.56424 0.00000 0.00000 -0.00020 -0.00020 1.56404 A20 1.87511 0.00000 0.00000 0.00033 0.00033 1.87544 A21 1.73798 0.00000 0.00000 0.00024 0.00024 1.73821 A22 2.19877 0.00000 0.00000 0.00012 0.00012 2.19889 A23 2.10166 0.00000 0.00000 -0.00035 -0.00035 2.10131 A24 1.86727 0.00000 0.00000 0.00005 0.00005 1.86732 A25 1.87521 0.00000 0.00000 -0.00027 -0.00027 1.87494 A26 1.56416 0.00000 0.00000 0.00014 0.00014 1.56430 A27 1.73826 0.00000 0.00000 -0.00020 -0.00020 1.73806 A28 2.19879 0.00000 0.00000 0.00002 0.00002 2.19880 A29 1.86726 0.00000 0.00000 -0.00004 -0.00004 1.86722 A30 2.10151 0.00000 0.00000 0.00019 0.00019 2.10169 A31 1.87300 0.00000 0.00000 0.00009 0.00010 1.87309 A32 1.92419 0.00000 0.00000 -0.00011 -0.00011 1.92408 A33 1.98123 0.00000 0.00000 0.00004 0.00004 1.98126 A34 1.85502 0.00000 0.00000 -0.00005 -0.00005 1.85497 A35 1.90516 0.00000 0.00000 0.00008 0.00008 1.90523 A36 1.92030 0.00000 0.00000 -0.00005 -0.00005 1.92025 A37 1.98126 0.00000 0.00000 0.00006 0.00006 1.98132 A38 1.87302 0.00000 0.00000 -0.00014 -0.00014 1.87288 A39 1.92410 0.00000 0.00000 0.00009 0.00009 1.92419 A40 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90513 A41 1.92030 0.00000 0.00000 -0.00005 -0.00005 1.92025 A42 1.85505 0.00000 0.00000 0.00006 0.00006 1.85510 A43 2.35357 0.00000 0.00000 0.00004 0.00004 2.35360 A44 1.90329 0.00000 0.00000 0.00003 0.00003 1.90332 A45 2.02633 0.00000 0.00000 -0.00007 -0.00007 2.02626 A46 2.35357 0.00000 0.00000 0.00007 0.00007 2.35364 A47 1.90329 0.00000 0.00000 -0.00003 -0.00003 1.90325 A48 2.02633 0.00000 0.00000 -0.00004 -0.00004 2.02629 A49 1.88352 0.00000 0.00000 0.00000 0.00000 1.88351 D1 0.00003 0.00000 0.00000 -0.00019 -0.00019 -0.00015 D2 -2.97300 0.00000 0.00000 -0.00044 -0.00044 -2.97344 D3 2.97313 0.00000 0.00000 -0.00023 -0.00023 2.97291 D4 0.00010 0.00000 0.00000 -0.00048 -0.00048 -0.00038 D5 0.02335 0.00000 0.00000 0.00005 0.00005 0.02340 D6 1.77605 0.00000 0.00000 0.00002 0.00002 1.77606 D7 -2.71102 0.00000 0.00000 -0.00026 -0.00026 -2.71128 D8 -2.94909 0.00000 0.00000 0.00008 0.00008 -2.94901 D9 -1.19640 0.00000 0.00000 0.00005 0.00005 -1.19635 D10 0.59973 0.00000 0.00000 -0.00023 -0.00023 0.59950 D11 2.94903 0.00000 0.00000 0.00021 0.00021 2.94924 D12 1.19639 0.00000 0.00000 0.00017 0.00017 1.19655 D13 -0.59970 0.00000 0.00000 -0.00022 -0.00022 -0.59992 D14 -0.02334 0.00000 0.00000 -0.00006 -0.00006 -0.02340 D15 -1.77598 0.00000 0.00000 -0.00010 -0.00010 -1.77608 D16 2.71111 0.00000 0.00000 -0.00049 -0.00049 2.71063 D17 1.03574 0.00000 0.00000 0.00121 0.00121 1.03695 D18 -1.19587 0.00000 0.00000 0.00120 0.00120 -1.19468 D19 2.97875 0.00000 0.00000 0.00100 0.00100 2.97975 D20 -3.13136 0.00000 0.00000 0.00100 0.00100 -3.13036 D21 0.92021 0.00000 0.00000 0.00099 0.00099 0.92120 D22 -1.18836 0.00000 0.00000 0.00079 0.00079 -1.18756 D23 -1.07202 0.00000 0.00000 0.00115 0.00115 -1.07087 D24 2.97955 0.00000 0.00000 0.00114 0.00114 2.98069 D25 0.87099 0.00000 0.00000 0.00095 0.00095 0.87193 D26 1.53248 0.00000 0.00000 0.00188 0.00188 1.53435 D27 -2.73756 0.00000 0.00000 0.00181 0.00181 -2.73575 D28 -0.57412 0.00000 0.00000 0.00169 0.00169 -0.57243 D29 -1.22009 0.00000 0.00000 0.00164 0.00164 -1.21845 D30 0.79306 0.00000 0.00000 0.00158 0.00158 0.79464 D31 2.95650 0.00000 0.00000 0.00146 0.00146 2.95795 D32 -3.02494 0.00000 0.00000 0.00144 0.00144 -3.02350 D33 -1.01178 0.00000 0.00000 0.00137 0.00137 -1.01041 D34 1.15165 0.00000 0.00000 0.00125 0.00125 1.15290 D35 1.19507 0.00000 0.00000 0.00125 0.00125 1.19632 D36 -1.03654 0.00000 0.00000 0.00113 0.00113 -1.03541 D37 -2.97941 0.00000 0.00000 0.00088 0.00088 -2.97853 D38 -0.92099 0.00000 0.00000 0.00121 0.00121 -0.91978 D39 3.13059 0.00000 0.00000 0.00109 0.00109 3.13167 D40 1.18771 0.00000 0.00000 0.00084 0.00084 1.18855 D41 -2.98032 0.00000 0.00000 0.00102 0.00102 -2.97930 D42 1.07126 0.00000 0.00000 0.00090 0.00090 1.07216 D43 -0.87161 0.00000 0.00000 0.00065 0.00065 -0.87097 D44 0.57365 0.00000 0.00000 0.00169 0.00169 0.57534 D45 -1.53299 0.00000 0.00000 0.00178 0.00178 -1.53121 D46 2.73705 0.00000 0.00000 0.00174 0.00174 2.73879 D47 -2.95689 0.00000 0.00000 0.00128 0.00128 -2.95561 D48 1.21966 0.00000 0.00000 0.00136 0.00136 1.22102 D49 -0.79349 0.00000 0.00000 0.00133 0.00133 -0.79216 D50 -1.15199 0.00000 0.00000 0.00151 0.00152 -1.15048 D51 3.02456 0.00000 0.00000 0.00160 0.00160 3.02616 D52 1.01141 0.00000 0.00000 0.00156 0.00156 1.01297 D53 0.00045 0.00000 0.00000 -0.00140 -0.00140 -0.00095 D54 1.79256 0.00000 0.00000 -0.00142 -0.00142 1.79114 D55 -1.85274 0.00000 0.00000 -0.00104 -0.00104 -1.85379 D56 -1.79167 0.00000 0.00000 -0.00146 -0.00146 -1.79313 D57 0.00044 0.00000 0.00000 -0.00148 -0.00148 -0.00104 D58 2.63832 0.00000 0.00000 -0.00110 -0.00110 2.63722 D59 1.85329 0.00000 0.00000 -0.00098 -0.00098 1.85231 D60 -2.63779 0.00000 0.00000 -0.00100 -0.00100 -2.63879 D61 0.00009 0.00000 0.00000 -0.00062 -0.00062 -0.00053 D62 -1.20547 0.00000 0.00000 0.00103 0.00103 -1.20445 D63 1.93903 0.00000 0.00000 0.00100 0.00100 1.94003 D64 0.45681 0.00000 0.00000 0.00085 0.00085 0.45766 D65 -2.68187 0.00000 0.00000 0.00083 0.00083 -2.68104 D66 3.12868 0.00000 0.00000 0.00056 0.00056 3.12923 D67 -0.01001 0.00000 0.00000 0.00053 0.00053 -0.00947 D68 1.20512 0.00000 0.00000 0.00095 0.00095 1.20608 D69 -1.93941 0.00000 0.00000 0.00090 0.00090 -1.93850 D70 -3.12880 0.00000 0.00000 0.00056 0.00056 -3.12824 D71 0.00985 0.00000 0.00000 0.00052 0.00052 0.01037 D72 -0.45721 0.00000 0.00000 0.00086 0.00086 -0.45634 D73 2.68145 0.00000 0.00000 0.00082 0.00082 2.68226 D74 0.00033 0.00000 0.00000 -0.00225 -0.00225 -0.00192 D75 2.08875 0.00000 0.00000 -0.00240 -0.00240 2.08635 D76 -2.16514 0.00000 0.00000 -0.00237 -0.00237 -2.16751 D77 -2.08804 0.00000 0.00000 -0.00245 -0.00245 -2.09050 D78 0.00038 0.00000 0.00000 -0.00260 -0.00260 -0.00222 D79 2.02967 0.00000 0.00000 -0.00257 -0.00257 2.02710 D80 2.16588 0.00000 0.00000 -0.00240 -0.00240 2.16347 D81 -2.02888 0.00000 0.00000 -0.00255 -0.00255 -2.03144 D82 0.00041 0.00000 0.00000 -0.00252 -0.00252 -0.00211 D83 -0.01611 0.00000 0.00000 -0.00018 -0.00018 -0.01629 D84 3.12316 0.00000 0.00000 -0.00022 -0.00022 3.12294 D85 0.01617 0.00000 0.00000 -0.00021 -0.00021 0.01596 D86 -3.12313 0.00000 0.00000 -0.00023 -0.00023 -3.12335 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004392 0.001800 NO RMS Displacement 0.001174 0.001200 YES Predicted change in Energy=-4.199374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165116 0.611280 -0.573776 2 1 0 1.569860 1.115442 -1.463088 3 6 0 1.047379 -0.780147 -0.542448 4 1 0 1.358190 -1.384382 -1.406833 5 6 0 0.572725 1.344294 0.454084 6 1 0 0.482233 2.440231 0.378775 7 6 0 0.344612 -1.356521 0.515097 8 1 0 0.071115 -2.423976 0.488901 9 6 0 -1.552373 -0.558896 -0.174212 10 1 0 -1.511075 -1.227023 -1.037727 11 6 0 -1.433698 0.845848 -0.207015 12 1 0 -1.283428 1.456674 -1.100331 13 6 0 0.532140 0.782078 1.833143 14 1 0 1.487404 1.084944 2.346923 15 1 0 -0.303800 1.251386 2.419990 16 6 0 0.405542 -0.734342 1.867349 17 1 0 1.300516 -1.168066 2.395706 18 1 0 -0.493145 -1.031933 2.473329 19 6 0 -2.212827 1.374944 0.945249 20 6 0 -2.404026 -0.896061 0.998654 21 8 0 -2.458432 2.488872 1.379434 22 8 0 -2.830247 -1.931818 1.483650 23 8 0 -2.772752 0.294678 1.656965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396750 2.171134 0.000000 4 H 2.171158 2.509400 1.099483 0.000000 5 C 1.394537 2.173062 2.394081 3.394943 0.000000 6 H 2.172267 2.516040 3.396892 4.310842 1.102242 7 C 2.393974 3.394857 1.394451 2.173001 2.711118 8 H 3.396895 4.310914 2.172314 2.516173 3.801668 9 C 2.985584 3.770006 2.635007 3.266827 2.921118 10 H 3.279726 3.893614 2.643991 2.897185 3.630343 11 C 2.635028 3.266766 2.985317 3.769367 2.170537 12 H 2.643354 2.896426 3.278302 3.891490 2.423662 13 C 2.494612 3.471762 2.889542 3.984138 1.489812 14 H 2.976359 3.811025 3.467082 4.494992 2.118193 15 H 3.395599 4.313627 3.837819 4.934984 2.154465 16 C 2.889073 3.983610 2.494229 3.471363 2.519127 17 H 3.464423 4.491909 2.974443 3.809124 3.257534 18 H 3.838597 4.935847 3.395810 4.313620 3.295434 19 C 3.781682 4.491787 4.181699 5.089041 2.828689 20 C 4.181315 5.089017 3.781618 4.492115 3.765209 21 O 4.524432 5.117947 5.164381 6.109991 3.369606 22 O 5.163650 6.109829 4.524092 5.118358 4.834578 23 O 4.536877 5.409867 4.537188 5.410248 3.706863 6 7 8 9 10 6 H 0.000000 7 C 3.801690 0.000000 8 H 4.882791 1.102246 0.000000 9 C 3.666084 2.170232 2.560069 0.000000 10 H 4.407777 2.423140 2.503320 1.092592 0.000000 11 C 2.560468 2.921346 3.666129 1.410129 2.234471 12 H 2.504535 3.629627 4.406801 2.234402 2.694062 13 C 2.206161 2.519131 3.506895 3.189495 4.056243 14 H 2.592447 3.259189 4.215524 4.277683 5.078575 15 H 2.489530 3.293970 4.168687 3.400874 4.422198 16 C 3.507085 1.489766 2.206087 2.834111 3.515056 17 H 4.213953 2.118008 2.593192 3.887743 4.438128 18 H 4.170664 2.154499 2.488800 2.890536 3.660840 19 C 2.952808 3.766488 4.456056 2.330050 3.345875 20 C 4.454838 2.828580 2.953082 1.488156 2.248053 21 O 3.106637 4.836443 5.597118 3.538877 4.532993 22 O 5.595363 3.368797 3.106388 2.503275 2.931602 23 O 4.102693 3.707867 4.104026 2.360322 3.341970 11 12 13 14 15 11 C 0.000000 12 H 1.092568 0.000000 13 C 2.833871 3.515201 0.000000 14 H 3.887493 4.438384 1.126156 0.000000 15 H 2.888302 3.659847 1.124027 1.800404 0.000000 16 C 3.191048 4.057130 1.522080 2.170304 2.179839 17 H 4.278543 5.078219 2.170240 2.261274 2.903131 18 H 3.405134 4.425919 2.179836 2.901676 2.291777 19 C 1.488186 2.248301 2.945283 3.967430 2.415474 20 C 2.330112 3.346169 3.483331 4.570060 3.323053 21 O 2.503284 2.931775 3.473113 4.298450 2.693801 22 O 3.538944 4.533375 4.335093 5.337435 4.170427 23 O 2.360355 3.342305 3.345281 4.387424 2.755580 16 17 18 19 20 16 C 0.000000 17 H 1.126169 0.000000 18 H 1.124015 1.800494 0.000000 19 C 3.486433 4.573216 3.329474 0.000000 20 C 2.945243 3.968549 2.417560 2.279666 0.000000 21 O 4.339299 5.341881 4.177921 1.220522 3.406718 22 O 3.471528 4.298648 2.692825 3.406723 1.220524 23 O 3.347342 4.390543 2.760970 1.409621 1.409678 21 22 23 21 O 0.000000 22 O 4.437523 0.000000 23 O 2.233899 2.233971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.305928 -0.701030 -0.662769 2 1 0 -2.913850 -1.258809 -1.389532 3 6 0 -2.307177 0.695719 -0.664558 4 1 0 -2.915965 1.250588 -1.392817 5 6 0 -1.369194 -1.356402 0.135824 6 1 0 -1.209510 -2.442212 0.033576 7 6 0 -1.371954 1.354713 0.132674 8 1 0 -1.214139 2.440574 0.028046 9 6 0 0.291566 0.704478 -1.100128 10 1 0 -0.066700 1.345854 -1.908855 11 6 0 0.292652 -0.705650 -1.099499 12 1 0 -0.065483 -1.348207 -1.907314 13 6 0 -0.964524 -0.759945 1.439671 14 1 0 -1.689980 -1.130308 2.217342 15 1 0 0.047318 -1.142542 1.745008 16 6 0 -0.967495 0.762132 1.438302 17 1 0 -1.696151 1.130954 2.213728 18 1 0 0.042185 1.149230 1.745079 19 6 0 1.426225 -1.139095 -0.238201 20 6 0 1.423957 1.140570 -0.238661 21 8 0 1.888314 -2.217492 0.098259 22 8 0 1.883626 2.220028 0.097720 23 8 0 2.077248 0.001455 0.273997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200367 0.8808403 0.6754119 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5564587491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000455 0.000030 -0.000534 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504197002562E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9989 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 -0.000066624 0.000047315 0.000121306 2 1 -0.000001456 0.000001593 0.000007119 3 6 -0.000012238 0.000014195 0.000038572 4 1 -0.000001830 0.000003143 -0.000001741 5 6 0.000038396 -0.000124798 -0.000101564 6 1 -0.000006802 -0.000004048 0.000008121 7 6 0.000021590 0.000051596 -0.000037166 8 1 -0.000000311 0.000003822 -0.000002400 9 6 0.000034430 -0.000045013 -0.000012248 10 1 0.000005885 0.000016644 -0.000011154 11 6 0.000028591 -0.000005724 0.000026316 12 1 -0.000014851 0.000002283 -0.000000623 13 6 0.000001165 0.000021827 -0.000055309 14 1 0.000004688 -0.000008519 -0.000005832 15 1 0.000006886 0.000004903 0.000004700 16 6 -0.000013904 0.000003035 0.000003411 17 1 -0.000002439 -0.000001260 0.000006088 18 1 -0.000008556 -0.000000611 -0.000010414 19 6 0.000006487 -0.000022511 -0.000015635 20 6 -0.000019244 0.000060397 0.000029513 21 8 0.000002276 0.000037952 0.000008823 22 8 -0.000007607 -0.000017489 0.000006795 23 8 0.000005467 -0.000038732 -0.000006676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124798 RMS 0.000032811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149119 RMS 0.000016109 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 21 22 23 26 28 29 30 31 32 33 38 39 40 41 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 --- -0.09052 0.00144 0.00298 0.00782 0.00895 Eigenvalues --- 0.01079 0.01246 0.01370 0.01800 0.02037 Eigenvalues --- 0.02344 0.02670 0.02749 0.03114 0.03218 Eigenvalues --- 0.03394 0.03524 0.03745 0.03797 0.03980 Eigenvalues --- 0.04036 0.04251 0.04349 0.04817 0.05686 Eigenvalues --- 0.06499 0.06534 0.06657 0.07406 0.08082 Eigenvalues --- 0.08807 0.09610 0.10007 0.10267 0.11247 Eigenvalues --- 0.11691 0.13554 0.14848 0.16543 0.22222 Eigenvalues --- 0.27525 0.30227 0.31629 0.33110 0.34932 Eigenvalues --- 0.37154 0.37908 0.39099 0.39599 0.39903 Eigenvalues --- 0.40114 0.40223 0.40634 0.40699 0.40980 Eigenvalues --- 0.43141 0.44889 0.45911 0.48584 0.53053 Eigenvalues --- 0.66467 0.96505 0.97921 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61675 -0.57890 0.13871 -0.13294 0.12279 D7 D65 D28 D16 D10 1 0.11014 0.10824 -0.10614 -0.10481 0.10426 RFO step: Lambda0=1.096668152D-09 Lambda=-3.04154404D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092811 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R2 2.63948 -0.00003 0.00000 0.00002 0.00002 2.63949 R3 2.63529 -0.00015 0.00000 -0.00027 -0.00027 2.63502 R4 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R5 2.63513 -0.00005 0.00000 -0.00013 -0.00013 2.63500 R6 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R7 4.10172 -0.00003 0.00000 -0.00029 -0.00029 4.10143 R8 2.81534 -0.00005 0.00000 -0.00008 -0.00008 2.81526 R9 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10114 -0.00003 0.00000 0.00032 0.00032 4.10146 R11 2.81525 -0.00002 0.00000 -0.00001 -0.00001 2.81524 R12 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06468 R13 2.66476 -0.00002 0.00000 -0.00003 -0.00003 2.66473 R14 2.81221 0.00003 0.00000 0.00006 0.00006 2.81226 R15 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R16 2.81226 -0.00001 0.00000 0.00001 0.00001 2.81228 R17 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R18 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12409 R19 2.87631 -0.00002 0.00000 0.00000 0.00000 2.87631 R20 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R21 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R22 2.30645 0.00004 0.00000 0.00002 0.00002 2.30647 R23 2.66380 0.00002 0.00000 0.00002 0.00002 2.66382 R24 2.30646 0.00002 0.00000 0.00002 0.00002 2.30647 R25 2.66390 -0.00003 0.00000 -0.00007 -0.00007 2.66383 A1 2.10130 -0.00001 0.00000 -0.00001 -0.00001 2.10129 A2 2.10775 -0.00002 0.00000 0.00005 0.00005 2.10780 A3 2.06155 0.00002 0.00000 -0.00004 -0.00004 2.06151 A4 2.10134 0.00000 0.00000 -0.00006 -0.00006 2.10129 A5 2.06150 -0.00001 0.00000 0.00002 0.00002 2.06152 A6 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A7 2.10266 0.00000 0.00000 0.00015 0.00015 2.10281 A8 1.61829 0.00001 0.00000 0.00022 0.00022 1.61851 A9 2.08918 0.00001 0.00000 -0.00014 -0.00014 2.08904 A10 1.70281 0.00000 0.00000 -0.00019 -0.00019 1.70262 A11 2.02219 -0.00001 0.00000 -0.00009 -0.00009 2.02210 A12 1.74172 0.00000 0.00000 0.00017 0.00017 1.74189 A13 2.10286 0.00001 0.00000 -0.00006 -0.00006 2.10280 A14 1.61854 0.00000 0.00000 0.00000 0.00000 1.61854 A15 2.08881 -0.00001 0.00000 0.00026 0.00026 2.08907 A16 1.70267 -0.00001 0.00000 -0.00001 -0.00001 1.70266 A17 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A18 1.74219 0.00000 0.00000 -0.00037 -0.00037 1.74183 A19 1.56404 0.00001 0.00000 0.00017 0.00017 1.56421 A20 1.87544 -0.00001 0.00000 -0.00029 -0.00029 1.87515 A21 1.73821 0.00000 0.00000 -0.00004 -0.00004 1.73817 A22 2.19889 -0.00001 0.00000 -0.00009 -0.00009 2.19880 A23 2.10131 0.00002 0.00000 0.00022 0.00022 2.10153 A24 1.86732 -0.00001 0.00000 -0.00005 -0.00005 1.86727 A25 1.87494 -0.00001 0.00000 0.00024 0.00024 1.87518 A26 1.56430 0.00000 0.00000 -0.00008 -0.00008 1.56422 A27 1.73806 0.00000 0.00000 0.00006 0.00006 1.73812 A28 2.19880 0.00000 0.00000 -0.00003 -0.00003 2.19878 A29 1.86722 0.00001 0.00000 0.00004 0.00004 1.86726 A30 2.10169 0.00000 0.00000 -0.00012 -0.00012 2.10157 A31 1.87309 0.00000 0.00000 -0.00011 -0.00011 1.87298 A32 1.92408 0.00000 0.00000 0.00008 0.00008 1.92416 A33 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A34 1.85497 0.00000 0.00000 0.00007 0.00007 1.85504 A35 1.90523 -0.00001 0.00000 -0.00009 -0.00009 1.90514 A36 1.92025 0.00000 0.00000 0.00006 0.00006 1.92031 A37 1.98132 -0.00002 0.00000 -0.00006 -0.00006 1.98126 A38 1.87288 0.00001 0.00000 0.00013 0.00013 1.87301 A39 1.92419 0.00000 0.00000 -0.00004 -0.00004 1.92415 A40 1.90513 0.00000 0.00000 0.00001 0.00001 1.90515 A41 1.92025 0.00001 0.00000 0.00004 0.00004 1.92029 A42 1.85510 0.00000 0.00000 -0.00008 -0.00008 1.85502 A43 2.35360 -0.00001 0.00000 -0.00003 -0.00003 2.35357 A44 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A45 2.02626 0.00001 0.00000 0.00005 0.00005 2.02631 A46 2.35364 0.00000 0.00000 -0.00006 -0.00006 2.35358 A47 1.90325 0.00000 0.00000 0.00004 0.00004 1.90329 A48 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.00015 0.00000 0.00000 0.00017 0.00017 0.00002 D2 -2.97344 0.00000 0.00000 0.00034 0.00034 -2.97309 D3 2.97291 0.00000 0.00000 0.00023 0.00023 2.97314 D4 -0.00038 0.00000 0.00000 0.00040 0.00040 0.00002 D5 0.02340 0.00000 0.00000 0.00002 0.00002 0.02342 D6 1.77606 0.00000 0.00000 -0.00004 -0.00004 1.77602 D7 -2.71128 0.00001 0.00000 0.00026 0.00026 -2.71102 D8 -2.94901 0.00000 0.00000 -0.00003 -0.00003 -2.94904 D9 -1.19635 0.00000 0.00000 -0.00009 -0.00009 -1.19643 D10 0.59950 0.00000 0.00000 0.00021 0.00021 0.59971 D11 2.94924 0.00000 0.00000 -0.00018 -0.00018 2.94906 D12 1.19655 0.00000 0.00000 -0.00015 -0.00015 1.19640 D13 -0.59992 0.00000 0.00000 0.00023 0.00023 -0.59969 D14 -0.02340 0.00000 0.00000 0.00000 0.00000 -0.02340 D15 -1.77608 0.00000 0.00000 0.00002 0.00002 -1.77606 D16 2.71063 0.00000 0.00000 0.00040 0.00040 2.71103 D17 1.03695 -0.00001 0.00000 -0.00076 -0.00076 1.03618 D18 -1.19468 0.00000 0.00000 -0.00076 -0.00076 -1.19544 D19 2.97975 0.00000 0.00000 -0.00063 -0.00063 2.97912 D20 -3.13036 0.00000 0.00000 -0.00060 -0.00060 -3.13096 D21 0.92120 0.00000 0.00000 -0.00059 -0.00059 0.92060 D22 -1.18756 0.00001 0.00000 -0.00046 -0.00046 -1.18802 D23 -1.07087 -0.00002 0.00000 -0.00070 -0.00070 -1.07157 D24 2.98069 -0.00001 0.00000 -0.00069 -0.00069 2.98000 D25 0.87193 -0.00001 0.00000 -0.00056 -0.00056 0.87137 D26 1.53435 -0.00001 0.00000 -0.00171 -0.00171 1.53264 D27 -2.73575 -0.00001 0.00000 -0.00165 -0.00165 -2.73739 D28 -0.57243 0.00000 0.00000 -0.00151 -0.00151 -0.57394 D29 -1.21845 -0.00001 0.00000 -0.00154 -0.00154 -1.21998 D30 0.79464 -0.00001 0.00000 -0.00147 -0.00147 0.79317 D31 2.95795 0.00000 0.00000 -0.00134 -0.00134 2.95662 D32 -3.02350 0.00000 0.00000 -0.00139 -0.00139 -3.02489 D33 -1.01041 0.00000 0.00000 -0.00132 -0.00132 -1.01174 D34 1.15290 0.00001 0.00000 -0.00119 -0.00119 1.15172 D35 1.19632 0.00000 0.00000 -0.00081 -0.00081 1.19551 D36 -1.03541 0.00001 0.00000 -0.00071 -0.00071 -1.03612 D37 -2.97853 0.00002 0.00000 -0.00055 -0.00055 -2.97908 D38 -0.91978 -0.00001 0.00000 -0.00075 -0.00075 -0.92053 D39 3.13167 0.00000 0.00000 -0.00065 -0.00065 3.13102 D40 1.18855 0.00001 0.00000 -0.00049 -0.00049 1.18806 D41 -2.97930 0.00000 0.00000 -0.00060 -0.00060 -2.97990 D42 1.07216 0.00001 0.00000 -0.00051 -0.00051 1.07165 D43 -0.87097 0.00001 0.00000 -0.00035 -0.00035 -0.87131 D44 0.57534 -0.00001 0.00000 -0.00154 -0.00154 0.57380 D45 -1.53121 0.00000 0.00000 -0.00161 -0.00161 -1.53282 D46 2.73879 -0.00001 0.00000 -0.00156 -0.00157 2.73723 D47 -2.95561 -0.00001 0.00000 -0.00116 -0.00116 -2.95677 D48 1.22102 0.00000 0.00000 -0.00123 -0.00123 1.21979 D49 -0.79216 0.00000 0.00000 -0.00118 -0.00118 -0.79334 D50 -1.15048 -0.00001 0.00000 -0.00138 -0.00138 -1.15186 D51 3.02616 -0.00001 0.00000 -0.00146 -0.00146 3.02470 D52 1.01297 -0.00001 0.00000 -0.00141 -0.00141 1.01157 D53 -0.00095 0.00001 0.00000 0.00091 0.00091 -0.00003 D54 1.79114 0.00000 0.00000 0.00099 0.00099 1.79213 D55 -1.85379 0.00000 0.00000 0.00073 0.00073 -1.85305 D56 -1.79313 0.00001 0.00000 0.00096 0.00096 -1.79217 D57 -0.00104 0.00000 0.00000 0.00104 0.00104 -0.00001 D58 2.63722 0.00000 0.00000 0.00078 0.00078 2.63800 D59 1.85231 0.00000 0.00000 0.00073 0.00073 1.85304 D60 -2.63879 0.00000 0.00000 0.00080 0.00080 -2.63798 D61 -0.00053 0.00000 0.00000 0.00055 0.00055 0.00002 D62 -1.20445 -0.00001 0.00000 -0.00086 -0.00086 -1.20531 D63 1.94003 -0.00001 0.00000 -0.00081 -0.00081 1.93922 D64 0.45766 0.00001 0.00000 -0.00063 -0.00063 0.45703 D65 -2.68104 0.00000 0.00000 -0.00058 -0.00058 -2.68162 D66 3.12923 0.00000 0.00000 -0.00052 -0.00052 3.12872 D67 -0.00947 0.00000 0.00000 -0.00047 -0.00046 -0.00994 D68 1.20608 0.00000 0.00000 -0.00083 -0.00083 1.20524 D69 -1.93850 0.00000 0.00000 -0.00075 -0.00075 -1.93926 D70 -3.12824 0.00000 0.00000 -0.00054 -0.00054 -3.12877 D71 0.01037 0.00000 0.00000 -0.00046 -0.00046 0.00991 D72 -0.45634 0.00000 0.00000 -0.00075 -0.00075 -0.45709 D73 2.68226 0.00000 0.00000 -0.00067 -0.00067 2.68159 D74 -0.00192 0.00000 0.00000 0.00202 0.00202 0.00010 D75 2.08635 0.00000 0.00000 0.00216 0.00216 2.08851 D76 -2.16751 0.00001 0.00000 0.00209 0.00209 -2.16542 D77 -2.09050 0.00000 0.00000 0.00223 0.00223 -2.08826 D78 -0.00222 0.00000 0.00000 0.00237 0.00237 0.00015 D79 2.02710 0.00001 0.00000 0.00230 0.00230 2.02940 D80 2.16347 0.00000 0.00000 0.00217 0.00217 2.16564 D81 -2.03144 0.00000 0.00000 0.00231 0.00231 -2.02913 D82 -0.00211 0.00001 0.00000 0.00224 0.00224 0.00012 D83 -0.01629 0.00000 0.00000 0.00017 0.00017 -0.01613 D84 3.12294 0.00000 0.00000 0.00023 0.00023 3.12317 D85 0.01596 0.00000 0.00000 0.00018 0.00018 0.01614 D86 -3.12335 0.00000 0.00000 0.00022 0.00022 -3.12314 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003461 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-1.515291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165031 0.611275 -0.573977 2 1 0 1.569561 1.115208 -1.463517 3 6 0 1.047604 -0.780176 -0.542148 4 1 0 1.358617 -1.384608 -1.406328 5 6 0 0.572700 1.344393 0.453648 6 1 0 0.481883 2.440297 0.378172 7 6 0 0.344769 -1.356304 0.515395 8 1 0 0.071412 -2.423801 0.489391 9 6 0 -1.552344 -0.559040 -0.174512 10 1 0 -1.510562 -1.226712 -1.038339 11 6 0 -1.433758 0.845709 -0.206657 12 1 0 -1.284003 1.456983 -1.099766 13 6 0 0.532825 0.782560 1.832838 14 1 0 1.488992 1.084497 2.345509 15 1 0 -0.302003 1.252870 2.420449 16 6 0 0.404778 -0.733728 1.867500 17 1 0 1.298685 -1.168080 2.397138 18 1 0 -0.494890 -1.030285 2.472539 19 6 0 -2.212577 1.374252 0.946080 20 6 0 -2.404301 -0.896718 0.998024 21 8 0 -2.457696 2.487977 1.381092 22 8 0 -2.830942 -1.932701 1.482193 23 8 0 -2.772751 0.293640 1.657096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396760 2.171138 0.000000 4 H 2.171137 2.509352 1.099488 0.000000 5 C 1.394392 2.172964 2.393938 3.394794 0.000000 6 H 2.172234 2.516093 3.396834 4.310801 1.102248 7 C 2.393937 3.394787 1.394381 2.172949 2.711002 8 H 3.396829 4.310787 2.172217 2.516062 3.801560 9 C 2.985522 3.769739 2.635107 3.266899 2.921209 10 H 3.279120 3.892624 2.643825 2.896987 3.629957 11 C 2.635069 3.266841 2.985501 3.769733 2.170384 12 H 2.643756 2.896887 3.279056 3.892565 2.423452 13 C 2.494350 3.471516 2.889239 3.983810 1.489769 14 H 2.975279 3.810001 3.465601 4.493301 2.118083 15 H 3.395647 4.313570 3.838189 4.935400 2.154481 16 C 2.889261 3.983836 2.494351 3.471513 2.519080 17 H 3.465760 4.493488 2.975385 3.810096 3.258332 18 H 3.838140 4.935345 3.395612 4.313542 3.294657 19 C 3.781659 4.491973 4.181526 5.089062 2.828630 20 C 4.181550 5.089067 3.781714 4.492048 3.765828 21 O 4.524208 5.118114 5.163991 6.109899 3.369160 22 O 5.164054 6.109941 4.524311 5.118238 4.835497 23 O 4.537038 5.410071 4.537056 5.410110 3.707347 6 7 8 9 10 6 H 0.000000 7 C 3.801554 0.000000 8 H 4.882654 1.102248 0.000000 9 C 3.666002 2.170401 2.560212 0.000000 10 H 4.407187 2.423455 2.503922 1.092579 0.000000 11 C 2.560160 2.921195 3.666022 1.410112 2.234395 12 H 2.503910 3.629908 4.407160 2.234380 2.693941 13 C 2.206069 2.519080 3.506922 3.190185 4.056632 14 H 2.592851 3.258232 4.214601 4.278019 5.078330 15 H 2.489047 3.294743 4.169692 3.402968 4.424043 16 C 3.506919 1.489762 2.206052 2.833841 3.515034 17 H 4.214709 2.118099 2.592785 3.887503 4.438222 18 H 4.169580 2.154467 2.489069 2.889146 3.660115 19 C 2.952810 3.765825 4.455376 2.330075 3.346006 20 C 4.455328 2.828698 2.952938 1.488186 2.248209 21 O 3.106323 4.835467 5.596167 3.538909 4.533170 22 O 5.596140 3.369284 3.106525 2.503283 2.931707 23 O 4.103222 3.707389 4.103326 2.360349 3.342150 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.833898 3.515093 0.000000 14 H 3.887549 4.438262 1.126167 0.000000 15 H 2.889348 3.660314 1.124018 1.800452 0.000000 16 C 3.190135 4.056583 1.522080 2.170243 2.179877 17 H 4.278007 5.078344 2.170247 2.261191 2.902368 18 H 3.402781 4.423863 2.179867 2.902452 2.291880 19 C 1.488193 2.248239 2.945109 3.967867 2.416358 20 C 2.330077 3.345998 3.484766 4.571505 3.326210 21 O 2.503286 2.931750 3.472137 4.298395 2.693095 22 O 3.538912 4.533154 4.337110 5.339534 4.174172 23 O 2.360351 3.342159 3.346157 4.388829 2.758156 16 17 18 19 20 16 C 0.000000 17 H 1.126165 0.000000 18 H 1.124020 1.800439 0.000000 19 C 3.484701 4.571430 3.326007 0.000000 20 C 2.945077 3.967777 2.416171 2.279640 0.000000 21 O 4.337019 5.339428 4.173971 1.220534 3.406722 22 O 3.472158 4.298324 2.693006 3.406718 1.220534 23 O 3.346109 4.388722 2.757966 1.409632 1.409639 21 22 23 21 O 0.000000 22 O 4.437559 0.000000 23 O 2.233955 2.233958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306623 -0.698340 -0.663521 2 1 0 -2.915028 -1.254620 -1.391029 3 6 0 -2.306615 0.698421 -0.663497 4 1 0 -2.915030 1.254732 -1.390974 5 6 0 -1.370627 -1.355475 0.134234 6 1 0 -1.211783 -2.441298 0.030757 7 6 0 -1.370606 1.355527 0.134248 8 1 0 -1.211785 2.441356 0.030803 9 6 0 0.292108 0.705075 -1.099824 10 1 0 -0.066069 1.347028 -1.908116 11 6 0 0.292062 -0.705037 -1.099849 12 1 0 -0.066169 -1.346913 -1.908175 13 6 0 -0.965894 -0.761021 1.438929 14 1 0 -1.692954 -1.130523 2.215526 15 1 0 0.044841 -1.145980 1.744933 16 6 0 -0.965811 0.761058 1.438908 17 1 0 -1.692712 1.130668 2.215600 18 1 0 0.045010 1.145900 1.744781 19 6 0 1.425042 -1.139848 -0.238446 20 6 0 1.425123 1.139792 -0.238433 21 8 0 1.885835 -2.218829 0.097966 22 8 0 1.886024 2.218730 0.097970 23 8 0 2.077232 -0.000059 0.273989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200759 0.8808630 0.6754188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5602650278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000017 0.000447 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198503132E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9989 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 -0.000006448 0.000002619 0.000009966 2 1 -0.000000065 0.000000088 0.000001000 3 6 -0.000001852 0.000002814 0.000000904 4 1 -0.000000021 0.000000447 0.000000189 5 6 0.000004414 -0.000010802 -0.000008470 6 1 0.000000565 -0.000000429 0.000000745 7 6 0.000003234 0.000002678 -0.000002669 8 1 -0.000001687 -0.000000121 -0.000000155 9 6 0.000005120 -0.000004175 -0.000000932 10 1 0.000000015 0.000002415 -0.000001205 11 6 0.000002997 0.000000660 0.000004005 12 1 -0.000001921 0.000000282 0.000000129 13 6 0.000000362 0.000002860 -0.000005650 14 1 -0.000000734 -0.000000068 0.000000724 15 1 -0.000000458 -0.000000169 -0.000001315 16 6 -0.000004078 0.000000347 0.000002676 17 1 0.000001160 0.000000436 -0.000000981 18 1 0.000000922 -0.000000728 0.000000484 19 6 0.000001008 -0.000003275 -0.000001935 20 6 -0.000002993 0.000006198 0.000002042 21 8 -0.000000388 0.000003027 0.000000556 22 8 -0.000000105 -0.000002304 0.000001106 23 8 0.000000953 -0.000002798 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010802 RMS 0.000003054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012661 RMS 0.000001432 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 21 22 23 26 28 29 30 31 32 33 38 39 40 41 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 --- -0.09065 0.00114 0.00374 0.00791 0.00894 Eigenvalues --- 0.01082 0.01248 0.01369 0.01785 0.02020 Eigenvalues --- 0.02363 0.02645 0.02752 0.03104 0.03208 Eigenvalues --- 0.03389 0.03522 0.03743 0.03799 0.03981 Eigenvalues --- 0.04038 0.04250 0.04351 0.04797 0.05684 Eigenvalues --- 0.06492 0.06546 0.06658 0.07411 0.08088 Eigenvalues --- 0.08793 0.09618 0.10012 0.10278 0.11257 Eigenvalues --- 0.11698 0.13572 0.14861 0.16564 0.22266 Eigenvalues --- 0.27552 0.30235 0.31617 0.33226 0.34987 Eigenvalues --- 0.37231 0.37953 0.39104 0.39615 0.39903 Eigenvalues --- 0.40113 0.40222 0.40638 0.40699 0.40987 Eigenvalues --- 0.43181 0.44886 0.45940 0.48568 0.53124 Eigenvalues --- 0.66507 0.96524 0.98025 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 R3 1 -0.61623 -0.57845 0.13881 -0.13589 0.12028 D65 D7 D28 D10 D16 1 0.11148 0.11019 -0.10650 0.10432 -0.10372 RFO step: Lambda0=2.777331837D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.63502 -0.00001 0.00000 -0.00005 -0.00005 2.63497 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10143 0.00000 0.00000 0.00002 0.00002 4.10145 R8 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10146 R11 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R12 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66473 0.00000 0.00000 0.00000 0.00000 2.66473 R14 2.81226 0.00000 0.00000 0.00002 0.00002 2.81228 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R20 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00000 0.00000 -0.00002 -0.00002 2.66382 A1 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A4 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A5 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A6 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A7 2.10281 0.00000 0.00000 0.00001 0.00001 2.10282 A8 1.61851 0.00000 0.00000 0.00000 0.00000 1.61851 A9 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A10 1.70262 0.00000 0.00000 0.00002 0.00002 1.70264 A11 2.02210 0.00000 0.00000 -0.00003 -0.00003 2.02208 A12 1.74189 0.00000 0.00000 -0.00004 -0.00004 1.74185 A13 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A14 1.61854 0.00000 0.00000 0.00001 0.00001 1.61854 A15 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08906 A16 1.70266 0.00000 0.00000 -0.00003 -0.00003 1.70263 A17 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A18 1.74183 0.00000 0.00000 0.00000 0.00000 1.74183 A19 1.56421 0.00000 0.00000 0.00001 0.00001 1.56422 A20 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A21 1.73817 0.00000 0.00000 0.00002 0.00002 1.73819 A22 2.19880 0.00000 0.00000 -0.00003 -0.00003 2.19877 A23 2.10153 0.00000 0.00000 0.00003 0.00003 2.10156 A24 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A25 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A26 1.56422 0.00000 0.00000 0.00002 0.00002 1.56424 A27 1.73812 0.00000 0.00000 0.00001 0.00001 1.73813 A28 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A29 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A30 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10156 A31 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A32 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92415 A33 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A34 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A35 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A36 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A37 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A38 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87300 A39 1.92415 0.00000 0.00000 0.00002 0.00002 1.92416 A40 1.90515 0.00000 0.00000 0.00000 0.00000 1.90514 A41 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D2 -2.97309 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D3 2.97314 0.00000 0.00000 -0.00004 -0.00004 2.97310 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 0.02342 0.00000 0.00000 -0.00001 -0.00001 0.02341 D6 1.77602 0.00000 0.00000 0.00001 0.00001 1.77603 D7 -2.71102 0.00000 0.00000 -0.00003 -0.00003 -2.71105 D8 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94905 D9 -1.19643 0.00000 0.00000 0.00001 0.00001 -1.19643 D10 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D11 2.94906 0.00000 0.00000 -0.00002 -0.00002 2.94904 D12 1.19640 0.00000 0.00000 0.00001 0.00001 1.19641 D13 -0.59969 0.00000 0.00000 0.00000 0.00000 -0.59969 D14 -0.02340 0.00000 0.00000 -0.00001 -0.00001 -0.02341 D15 -1.77606 0.00000 0.00000 0.00002 0.00002 -1.77604 D16 2.71103 0.00000 0.00000 0.00001 0.00001 2.71104 D17 1.03618 0.00000 0.00000 0.00005 0.00005 1.03623 D18 -1.19544 0.00000 0.00000 0.00004 0.00004 -1.19539 D19 2.97912 0.00000 0.00000 0.00005 0.00005 2.97918 D20 -3.13096 0.00000 0.00000 0.00005 0.00005 -3.13091 D21 0.92060 0.00000 0.00000 0.00005 0.00005 0.92065 D22 -1.18802 0.00000 0.00000 0.00006 0.00006 -1.18796 D23 -1.07157 0.00000 0.00000 0.00002 0.00002 -1.07155 D24 2.98000 0.00000 0.00000 0.00002 0.00002 2.98002 D25 0.87137 0.00000 0.00000 0.00003 0.00003 0.87140 D26 1.53264 0.00000 0.00000 0.00014 0.00014 1.53278 D27 -2.73739 0.00000 0.00000 0.00013 0.00013 -2.73726 D28 -0.57394 0.00000 0.00000 0.00013 0.00013 -0.57382 D29 -1.21998 0.00000 0.00000 0.00011 0.00011 -1.21987 D30 0.79317 0.00000 0.00000 0.00011 0.00011 0.79327 D31 2.95662 0.00000 0.00000 0.00010 0.00010 2.95672 D32 -3.02489 0.00000 0.00000 0.00012 0.00012 -3.02476 D33 -1.01174 0.00000 0.00000 0.00012 0.00012 -1.01162 D34 1.15172 0.00000 0.00000 0.00011 0.00011 1.15183 D35 1.19551 0.00000 0.00000 0.00002 0.00002 1.19553 D36 -1.03612 0.00000 0.00000 0.00005 0.00005 -1.03607 D37 -2.97908 0.00000 0.00000 0.00005 0.00005 -2.97903 D38 -0.92053 0.00000 0.00000 0.00002 0.00002 -0.92051 D39 3.13102 0.00000 0.00000 0.00005 0.00005 3.13107 D40 1.18806 0.00000 0.00000 0.00005 0.00005 1.18811 D41 -2.97990 0.00000 0.00000 0.00001 0.00001 -2.97989 D42 1.07165 0.00000 0.00000 0.00005 0.00005 1.07169 D43 -0.87131 0.00000 0.00000 0.00005 0.00005 -0.87127 D44 0.57380 0.00000 0.00000 0.00009 0.00009 0.57389 D45 -1.53282 0.00000 0.00000 0.00012 0.00012 -1.53271 D46 2.73723 0.00000 0.00000 0.00011 0.00011 2.73734 D47 -2.95677 0.00000 0.00000 0.00011 0.00011 -2.95666 D48 1.21979 0.00000 0.00000 0.00013 0.00013 1.21993 D49 -0.79334 0.00000 0.00000 0.00013 0.00013 -0.79322 D50 -1.15186 0.00000 0.00000 0.00008 0.00008 -1.15178 D51 3.02470 0.00000 0.00000 0.00011 0.00011 3.02481 D52 1.01157 0.00000 0.00000 0.00010 0.00010 1.01167 D53 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D54 1.79213 0.00000 0.00000 -0.00004 -0.00004 1.79209 D55 -1.85305 0.00000 0.00000 -0.00006 -0.00006 -1.85312 D56 -1.79217 0.00000 0.00000 -0.00006 -0.00006 -1.79223 D57 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D58 2.63800 0.00000 0.00000 -0.00007 -0.00007 2.63793 D59 1.85304 0.00000 0.00000 -0.00003 -0.00003 1.85300 D60 -2.63798 0.00000 0.00000 -0.00002 -0.00002 -2.63801 D61 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D62 -1.20531 0.00000 0.00000 0.00007 0.00007 -1.20524 D63 1.93922 0.00000 0.00000 0.00005 0.00005 1.93927 D64 0.45703 0.00000 0.00000 0.00010 0.00010 0.45713 D65 -2.68162 0.00000 0.00000 0.00008 0.00008 -2.68154 D66 3.12872 0.00000 0.00000 0.00005 0.00005 3.12877 D67 -0.00994 0.00000 0.00000 0.00004 0.00004 -0.00990 D68 1.20524 0.00000 0.00000 0.00006 0.00006 1.20531 D69 -1.93926 0.00000 0.00000 0.00005 0.00005 -1.93921 D70 -3.12877 0.00000 0.00000 0.00005 0.00005 -3.12872 D71 0.00991 0.00000 0.00000 0.00004 0.00004 0.00995 D72 -0.45709 0.00000 0.00000 0.00004 0.00004 -0.45705 D73 2.68159 0.00000 0.00000 0.00002 0.00002 2.68161 D74 0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00005 D75 2.08851 0.00000 0.00000 -0.00018 -0.00018 2.08833 D76 -2.16542 0.00000 0.00000 -0.00017 -0.00017 -2.16559 D77 -2.08826 0.00000 0.00000 -0.00017 -0.00017 -2.08843 D78 0.00015 0.00000 0.00000 -0.00020 -0.00020 -0.00005 D79 2.02940 0.00000 0.00000 -0.00019 -0.00019 2.02921 D80 2.16564 0.00000 0.00000 -0.00016 -0.00016 2.16549 D81 -2.02913 0.00000 0.00000 -0.00019 -0.00019 -2.02932 D82 0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00005 D83 -0.01613 0.00000 0.00000 -0.00001 -0.00001 -0.01614 D84 3.12317 0.00000 0.00000 -0.00003 -0.00003 3.12314 D85 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01612 D86 -3.12314 0.00000 0.00000 -0.00003 -0.00003 -3.12316 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.299776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,11) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,13) 1.4898 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1704 -DE/DX = 0.0 ! ! R11 R(7,16) 1.4898 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R14 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1262 -DE/DX = 0.0 ! ! R18 R(13,15) 1.124 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R21 R(16,18) 1.124 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3951 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.768 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1159 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.395 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1165 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7675 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4823 -DE/DX = 0.0 ! ! A8 A(1,5,11) 92.7339 -DE/DX = 0.0 ! ! A9 A(1,5,13) 119.6934 -DE/DX = 0.0 ! ! A10 A(6,5,11) 97.553 -DE/DX = 0.0 ! ! A11 A(6,5,13) 115.8581 -DE/DX = 0.0 ! ! A12 A(11,5,13) 99.8027 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4817 -DE/DX = 0.0 ! ! A14 A(3,7,9) 92.7353 -DE/DX = 0.0 ! ! A15 A(3,7,16) 119.6947 -DE/DX = 0.0 ! ! A16 A(8,7,9) 97.5553 -DE/DX = 0.0 ! ! A17 A(8,7,16) 115.8572 -DE/DX = 0.0 ! ! A18 A(9,7,16) 99.7993 -DE/DX = 0.0 ! ! A19 A(7,9,10) 89.6227 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4382 -DE/DX = 0.0 ! ! A21 A(7,9,20) 99.59 -DE/DX = 0.0 ! ! A22 A(10,9,11) 125.9822 -DE/DX = 0.0 ! ! A23 A(10,9,20) 120.4089 -DE/DX = 0.0 ! ! A24 A(11,9,20) 106.9866 -DE/DX = 0.0 ! ! A25 A(5,11,9) 107.4398 -DE/DX = 0.0 ! ! A26 A(5,11,12) 89.6234 -DE/DX = 0.0 ! ! A27 A(5,11,19) 99.587 -DE/DX = 0.0 ! ! A28 A(9,11,12) 125.9806 -DE/DX = 0.0 ! ! A29 A(9,11,19) 106.986 -DE/DX = 0.0 ! ! A30 A(12,11,19) 120.4112 -DE/DX = 0.0 ! ! A31 A(5,13,14) 107.314 -DE/DX = 0.0 ! ! A32 A(5,13,15) 110.2463 -DE/DX = 0.0 ! ! A33 A(5,13,16) 113.5173 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.286 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1566 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.0255 -DE/DX = 0.0 ! ! A37 A(7,16,13) 113.5178 -DE/DX = 0.0 ! ! A38 A(7,16,17) 107.3158 -DE/DX = 0.0 ! ! A39 A(7,16,18) 110.2456 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.157 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.0247 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2849 -DE/DX = 0.0 ! ! A43 A(11,19,21) 134.8497 -DE/DX = 0.0 ! ! A44 A(11,19,23) 109.0509 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0992 -DE/DX = 0.0 ! ! A46 A(9,20,22) 134.8502 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.0507 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.0989 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9172 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0013 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3456 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3482 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.342 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 101.7587 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -155.3298 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9673 -DE/DX = 0.0 ! ! D9 D(3,1,5,11) -68.5506 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 34.3608 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9688 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) 68.5486 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -34.36 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3406 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -101.7608 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 155.3306 -DE/DX = 0.0 ! ! D17 D(1,5,11,9) 59.369 -DE/DX = 0.0 ! ! D18 D(1,5,11,12) -68.4935 -DE/DX = 0.0 ! ! D19 D(1,5,11,19) 170.6912 -DE/DX = 0.0 ! ! D20 D(6,5,11,9) -179.3908 -DE/DX = 0.0 ! ! D21 D(6,5,11,12) 52.7467 -DE/DX = 0.0 ! ! D22 D(6,5,11,19) -68.0686 -DE/DX = 0.0 ! ! D23 D(13,5,11,9) -61.3962 -DE/DX = 0.0 ! ! D24 D(13,5,11,12) 170.7413 -DE/DX = 0.0 ! ! D25 D(13,5,11,19) 49.926 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 87.8138 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -156.8412 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) -32.8846 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -69.8999 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 45.4451 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) 169.4017 -DE/DX = 0.0 ! ! D32 D(11,5,13,14) -173.3132 -DE/DX = 0.0 ! ! D33 D(11,5,13,15) -57.9681 -DE/DX = 0.0 ! ! D34 D(11,5,13,16) 65.9884 -DE/DX = 0.0 ! ! D35 D(3,7,9,10) 68.4979 -DE/DX = 0.0 ! ! D36 D(3,7,9,11) -59.3655 -DE/DX = 0.0 ! ! D37 D(3,7,9,20) -170.689 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -52.7422 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 179.3943 -DE/DX = 0.0 ! ! D40 D(8,7,9,20) 68.0709 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -170.7357 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 61.4009 -DE/DX = 0.0 ! ! D43 D(16,7,9,20) -49.9226 -DE/DX = 0.0 ! ! D44 D(3,7,16,13) 32.8763 -DE/DX = 0.0 ! ! D45 D(3,7,16,17) -87.8242 -DE/DX = 0.0 ! ! D46 D(3,7,16,18) 156.8315 -DE/DX = 0.0 ! ! D47 D(8,7,16,13) -169.4105 -DE/DX = 0.0 ! ! D48 D(8,7,16,17) 69.889 -DE/DX = 0.0 ! ! D49 D(8,7,16,18) -45.4553 -DE/DX = 0.0 ! ! D50 D(9,7,16,13) -65.9968 -DE/DX = 0.0 ! ! D51 D(9,7,16,17) 173.3028 -DE/DX = 0.0 ! ! D52 D(9,7,16,18) 57.9584 -DE/DX = 0.0 ! ! D53 D(7,9,11,5) -0.0019 -DE/DX = 0.0 ! ! D54 D(7,9,11,12) 102.6815 -DE/DX = 0.0 ! ! D55 D(7,9,11,19) -106.1721 -DE/DX = 0.0 ! ! D56 D(10,9,11,5) -102.6837 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -0.0003 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) 151.1461 -DE/DX = 0.0 ! ! D59 D(20,9,11,5) 106.1712 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) -151.1454 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.001 -DE/DX = 0.0 ! ! D62 D(7,9,20,22) -69.0592 -DE/DX = 0.0 ! ! D63 D(7,9,20,23) 111.1091 -DE/DX = 0.0 ! ! D64 D(10,9,20,22) 26.1859 -DE/DX = 0.0 ! ! D65 D(10,9,20,23) -153.6457 -DE/DX = 0.0 ! ! D66 D(11,9,20,22) 179.2622 -DE/DX = 0.0 ! ! D67 D(11,9,20,23) -0.5694 -DE/DX = 0.0 ! ! D68 D(5,11,19,21) 69.0554 -DE/DX = 0.0 ! ! D69 D(5,11,19,23) -111.1113 -DE/DX = 0.0 ! ! D70 D(9,11,19,21) -179.2655 -DE/DX = 0.0 ! ! D71 D(9,11,19,23) 0.5678 -DE/DX = 0.0 ! ! D72 D(12,11,19,21) -26.1893 -DE/DX = 0.0 ! ! D73 D(12,11,19,23) 153.644 -DE/DX = 0.0 ! ! D74 D(5,13,16,7) 0.0057 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) 119.6629 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) -124.0695 -DE/DX = 0.0 ! ! D77 D(14,13,16,7) -119.6486 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0086 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2762 -DE/DX = 0.0 ! ! D80 D(15,13,16,7) 124.0822 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2606 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.007 -DE/DX = 0.0 ! ! D83 D(11,19,23,20) -0.924 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 178.9444 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) 0.9246 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -178.9425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165031 0.611275 -0.573977 2 1 0 1.569561 1.115208 -1.463517 3 6 0 1.047604 -0.780176 -0.542148 4 1 0 1.358617 -1.384608 -1.406328 5 6 0 0.572700 1.344393 0.453648 6 1 0 0.481883 2.440297 0.378172 7 6 0 0.344769 -1.356304 0.515395 8 1 0 0.071412 -2.423801 0.489391 9 6 0 -1.552344 -0.559040 -0.174512 10 1 0 -1.510562 -1.226712 -1.038339 11 6 0 -1.433758 0.845709 -0.206657 12 1 0 -1.284003 1.456983 -1.099766 13 6 0 0.532825 0.782560 1.832838 14 1 0 1.488992 1.084497 2.345509 15 1 0 -0.302003 1.252870 2.420449 16 6 0 0.404778 -0.733728 1.867500 17 1 0 1.298685 -1.168080 2.397138 18 1 0 -0.494890 -1.030285 2.472539 19 6 0 -2.212577 1.374252 0.946080 20 6 0 -2.404301 -0.896718 0.998024 21 8 0 -2.457696 2.487977 1.381092 22 8 0 -2.830942 -1.932701 1.482193 23 8 0 -2.772751 0.293640 1.657096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396760 2.171138 0.000000 4 H 2.171137 2.509352 1.099488 0.000000 5 C 1.394392 2.172964 2.393938 3.394794 0.000000 6 H 2.172234 2.516093 3.396834 4.310801 1.102248 7 C 2.393937 3.394787 1.394381 2.172949 2.711002 8 H 3.396829 4.310787 2.172217 2.516062 3.801560 9 C 2.985522 3.769739 2.635107 3.266899 2.921209 10 H 3.279120 3.892624 2.643825 2.896987 3.629957 11 C 2.635069 3.266841 2.985501 3.769733 2.170384 12 H 2.643756 2.896887 3.279056 3.892565 2.423452 13 C 2.494350 3.471516 2.889239 3.983810 1.489769 14 H 2.975279 3.810001 3.465601 4.493301 2.118083 15 H 3.395647 4.313570 3.838189 4.935400 2.154481 16 C 2.889261 3.983836 2.494351 3.471513 2.519080 17 H 3.465760 4.493488 2.975385 3.810096 3.258332 18 H 3.838140 4.935345 3.395612 4.313542 3.294657 19 C 3.781659 4.491973 4.181526 5.089062 2.828630 20 C 4.181550 5.089067 3.781714 4.492048 3.765828 21 O 4.524208 5.118114 5.163991 6.109899 3.369160 22 O 5.164054 6.109941 4.524311 5.118238 4.835497 23 O 4.537038 5.410071 4.537056 5.410110 3.707347 6 7 8 9 10 6 H 0.000000 7 C 3.801554 0.000000 8 H 4.882654 1.102248 0.000000 9 C 3.666002 2.170401 2.560212 0.000000 10 H 4.407187 2.423455 2.503922 1.092579 0.000000 11 C 2.560160 2.921195 3.666022 1.410112 2.234395 12 H 2.503910 3.629908 4.407160 2.234380 2.693941 13 C 2.206069 2.519080 3.506922 3.190185 4.056632 14 H 2.592851 3.258232 4.214601 4.278019 5.078330 15 H 2.489047 3.294743 4.169692 3.402968 4.424043 16 C 3.506919 1.489762 2.206052 2.833841 3.515034 17 H 4.214709 2.118099 2.592785 3.887503 4.438222 18 H 4.169580 2.154467 2.489069 2.889146 3.660115 19 C 2.952810 3.765825 4.455376 2.330075 3.346006 20 C 4.455328 2.828698 2.952938 1.488186 2.248209 21 O 3.106323 4.835467 5.596167 3.538909 4.533170 22 O 5.596140 3.369284 3.106525 2.503283 2.931707 23 O 4.103222 3.707389 4.103326 2.360349 3.342150 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.833898 3.515093 0.000000 14 H 3.887549 4.438262 1.126167 0.000000 15 H 2.889348 3.660314 1.124018 1.800452 0.000000 16 C 3.190135 4.056583 1.522080 2.170243 2.179877 17 H 4.278007 5.078344 2.170247 2.261191 2.902368 18 H 3.402781 4.423863 2.179867 2.902452 2.291880 19 C 1.488193 2.248239 2.945109 3.967867 2.416358 20 C 2.330077 3.345998 3.484766 4.571505 3.326210 21 O 2.503286 2.931750 3.472137 4.298395 2.693095 22 O 3.538912 4.533154 4.337110 5.339534 4.174172 23 O 2.360351 3.342159 3.346157 4.388829 2.758156 16 17 18 19 20 16 C 0.000000 17 H 1.126165 0.000000 18 H 1.124020 1.800439 0.000000 19 C 3.484701 4.571430 3.326007 0.000000 20 C 2.945077 3.967777 2.416171 2.279640 0.000000 21 O 4.337019 5.339428 4.173971 1.220534 3.406722 22 O 3.472158 4.298324 2.693006 3.406718 1.220534 23 O 3.346109 4.388722 2.757966 1.409632 1.409639 21 22 23 21 O 0.000000 22 O 4.437559 0.000000 23 O 2.233955 2.233958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306623 -0.698340 -0.663521 2 1 0 -2.915028 -1.254620 -1.391029 3 6 0 -2.306615 0.698421 -0.663497 4 1 0 -2.915030 1.254732 -1.390974 5 6 0 -1.370627 -1.355475 0.134234 6 1 0 -1.211783 -2.441298 0.030757 7 6 0 -1.370606 1.355527 0.134248 8 1 0 -1.211785 2.441356 0.030803 9 6 0 0.292108 0.705075 -1.099824 10 1 0 -0.066069 1.347028 -1.908116 11 6 0 0.292062 -0.705037 -1.099849 12 1 0 -0.066169 -1.346913 -1.908175 13 6 0 -0.965894 -0.761021 1.438929 14 1 0 -1.692954 -1.130523 2.215526 15 1 0 0.044841 -1.145980 1.744933 16 6 0 -0.965811 0.761058 1.438908 17 1 0 -1.692712 1.130668 2.215600 18 1 0 0.045010 1.145900 1.744781 19 6 0 1.425042 -1.139848 -0.238446 20 6 0 1.425123 1.139792 -0.238433 21 8 0 1.885835 -2.218829 0.097966 22 8 0 1.886024 2.218730 0.097970 23 8 0 2.077232 -0.000059 0.273989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200759 0.8808630 0.6754188 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148971 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861885 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080711 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205195 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892501 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892507 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263257 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264539 Mulliken charges: 1 1 C -0.148963 2 H 0.140078 3 C -0.148971 4 H 0.140076 5 C -0.080717 6 H 0.138115 7 C -0.080711 8 H 0.138112 9 C -0.205195 10 H 0.170622 11 C -0.205180 12 H 0.170622 13 C -0.151513 14 H 0.102899 15 H 0.107499 16 C -0.151514 17 H 0.102901 18 H 0.107493 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008886 3 C -0.008895 5 C 0.057398 7 C 0.057401 9 C -0.034573 11 C -0.034558 13 C 0.058885 16 C 0.058880 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0002 Z= -1.7787 Tot= 5.5640 N-N= 4.705602650278D+02 E-N=-8.432720568403D+02 KE=-4.715046705384D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RAM1|ZDO|C10H10O3|RW1813|14-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,1.165031212,0.6112754443,-0.57 3977104|H,1.5695607476,1.1152077256,-1.463516503|C,1.0476039247,-0.780 1761937,-0.5421484754|H,1.3586168978,-1.3846084281,-1.4063278964|C,0.5 727003166,1.3443931072,0.4536475509|H,0.4818828513,2.44029739,0.378172 1009|C,0.3447688002,-1.3563043249,0.5153949434|H,0.0714119106,-2.42380 13745,0.489391195|C,-1.5523444993,-0.5590404636,-0.1745119582|H,-1.510 5618409,-1.2267120839,-1.0383393751|C,-1.433758402,0.8457087849,-0.206 6570204|H,-1.2840034519,1.4569827822,-1.0997664316|C,0.5328253648,0.78 25599656,1.8328378472|H,1.4889919415,1.0844971784,2.34550856|H,-0.3020 032124,1.2528697966,2.4204485737|C,0.4047783185,-0.7337278748,1.867499 5075|H,1.2986846679,-1.1680797047,2.3971384032|H,-0.4948898161,-1.0302 846552,2.4725393285|C,-2.2125765456,1.3742516773,0.9460801709|C,-2.404 3006736,-0.8967179128,0.9980244245|O,-2.457695682,2.4879771418,1.38109 1899|O,-2.8309421558,-1.9327005539,1.4821931298|O,-2.7727513239,0.2936 398662,1.6570964395||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504199| RMSD=2.843e-009|RMSF=3.054e-006|Dipole=1.757885,-0.177955,-1.2923277|P G=C01 [X(C10H10O3)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:02:45 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.165031212,0.6112754443,-0.573977104 H,0,1.5695607476,1.1152077256,-1.463516503 C,0,1.0476039247,-0.7801761937,-0.5421484754 H,0,1.3586168978,-1.3846084281,-1.4063278964 C,0,0.5727003166,1.3443931072,0.4536475509 H,0,0.4818828513,2.44029739,0.3781721009 C,0,0.3447688002,-1.3563043249,0.5153949434 H,0,0.0714119106,-2.4238013745,0.489391195 C,0,-1.5523444993,-0.5590404636,-0.1745119582 H,0,-1.5105618409,-1.2267120839,-1.0383393751 C,0,-1.433758402,0.8457087849,-0.2066570204 H,0,-1.2840034519,1.4569827822,-1.0997664316 C,0,0.5328253648,0.7825599656,1.8328378472 H,0,1.4889919415,1.0844971784,2.34550856 H,0,-0.3020032124,1.2528697966,2.4204485737 C,0,0.4047783185,-0.7337278748,1.8674995075 H,0,1.2986846679,-1.1680797047,2.3971384032 H,0,-0.4948898161,-1.0302846552,2.4725393285 C,0,-2.2125765456,1.3742516773,0.9460801709 C,0,-2.4043006736,-0.8967179128,0.9980244245 O,0,-2.457695682,2.4879771418,1.381091899 O,0,-2.8309421558,-1.9327005539,1.4821931298 O,0,-2.7727513239,0.2936398662,1.6570964395 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1704 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.124 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.124 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3951 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.768 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1159 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.395 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.1165 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7675 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4823 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 92.7339 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 119.6934 calculate D2E/DX2 analytically ! ! A10 A(6,5,11) 97.553 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 115.8581 calculate D2E/DX2 analytically ! ! A12 A(11,5,13) 99.8027 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.4817 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 92.7353 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 119.6947 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 97.5553 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 115.8572 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 99.7993 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 89.6227 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.4382 calculate D2E/DX2 analytically ! ! A21 A(7,9,20) 99.59 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 125.9822 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 120.4089 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 106.9866 calculate D2E/DX2 analytically ! ! A25 A(5,11,9) 107.4398 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 89.6234 calculate D2E/DX2 analytically ! ! A27 A(5,11,19) 99.587 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 125.9806 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 106.986 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 120.4112 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 107.314 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 110.2463 calculate D2E/DX2 analytically ! ! A33 A(5,13,16) 113.5173 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.286 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.1566 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.0255 calculate D2E/DX2 analytically ! ! A37 A(7,16,13) 113.5178 calculate D2E/DX2 analytically ! ! A38 A(7,16,17) 107.3158 calculate D2E/DX2 analytically ! ! A39 A(7,16,18) 110.2456 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.157 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.0247 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2849 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 134.8497 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 109.0509 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.0992 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 134.8502 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 109.0507 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.0989 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9172 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3456 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3482 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.342 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 101.7587 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -155.3298 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -168.9673 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,11) -68.5506 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 34.3608 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 168.9688 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) 68.5486 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) -34.36 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.3406 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) -101.7608 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) 155.3306 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,9) 59.369 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,12) -68.4935 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,19) 170.6912 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,9) -179.3908 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,12) 52.7467 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,19) -68.0686 calculate D2E/DX2 analytically ! ! D23 D(13,5,11,9) -61.3962 calculate D2E/DX2 analytically ! ! D24 D(13,5,11,12) 170.7413 calculate D2E/DX2 analytically ! ! D25 D(13,5,11,19) 49.926 calculate D2E/DX2 analytically ! ! D26 D(1,5,13,14) 87.8138 calculate D2E/DX2 analytically ! ! D27 D(1,5,13,15) -156.8412 calculate D2E/DX2 analytically ! ! D28 D(1,5,13,16) -32.8846 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) -69.8999 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) 45.4451 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,16) 169.4017 calculate D2E/DX2 analytically ! ! D32 D(11,5,13,14) -173.3132 calculate D2E/DX2 analytically ! ! D33 D(11,5,13,15) -57.9681 calculate D2E/DX2 analytically ! ! D34 D(11,5,13,16) 65.9884 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 68.4979 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -59.3655 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,20) -170.689 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -52.7422 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 179.3943 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,20) 68.0709 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -170.7357 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 61.4009 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,20) -49.9226 calculate D2E/DX2 analytically ! ! D44 D(3,7,16,13) 32.8763 calculate D2E/DX2 analytically ! ! D45 D(3,7,16,17) -87.8242 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,18) 156.8315 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,13) -169.4105 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,17) 69.889 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,18) -45.4553 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,13) -65.9968 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,17) 173.3028 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,18) 57.9584 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,5) -0.0019 calculate D2E/DX2 analytically ! ! D54 D(7,9,11,12) 102.6815 calculate D2E/DX2 analytically ! ! D55 D(7,9,11,19) -106.1721 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,5) -102.6837 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) -0.0003 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) 151.1461 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,5) 106.1712 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) -151.1454 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) 0.001 calculate D2E/DX2 analytically ! ! D62 D(7,9,20,22) -69.0592 calculate D2E/DX2 analytically ! ! D63 D(7,9,20,23) 111.1091 calculate D2E/DX2 analytically ! ! D64 D(10,9,20,22) 26.1859 calculate D2E/DX2 analytically ! ! D65 D(10,9,20,23) -153.6457 calculate D2E/DX2 analytically ! ! D66 D(11,9,20,22) 179.2622 calculate D2E/DX2 analytically ! ! D67 D(11,9,20,23) -0.5694 calculate D2E/DX2 analytically ! ! D68 D(5,11,19,21) 69.0554 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,23) -111.1113 calculate D2E/DX2 analytically ! ! D70 D(9,11,19,21) -179.2655 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,23) 0.5678 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,21) -26.1893 calculate D2E/DX2 analytically ! ! D73 D(12,11,19,23) 153.644 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,7) 0.0057 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) 119.6629 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) -124.0695 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,7) -119.6486 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0086 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.2762 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,7) 124.0822 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2606 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.007 calculate D2E/DX2 analytically ! ! D83 D(11,19,23,20) -0.924 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 178.9444 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) 0.9246 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -178.9425 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 1.165031 0.611275 -0.573977 2 1 0 1.569561 1.115208 -1.463517 3 6 0 1.047604 -0.780176 -0.542148 4 1 0 1.358617 -1.384608 -1.406328 5 6 0 0.572700 1.344393 0.453648 6 1 0 0.481883 2.440297 0.378172 7 6 0 0.344769 -1.356304 0.515395 8 1 0 0.071412 -2.423801 0.489391 9 6 0 -1.552344 -0.559040 -0.174512 10 1 0 -1.510562 -1.226712 -1.038339 11 6 0 -1.433758 0.845709 -0.206657 12 1 0 -1.284003 1.456983 -1.099766 13 6 0 0.532825 0.782560 1.832838 14 1 0 1.488992 1.084497 2.345509 15 1 0 -0.302003 1.252870 2.420449 16 6 0 0.404778 -0.733728 1.867500 17 1 0 1.298685 -1.168080 2.397138 18 1 0 -0.494890 -1.030285 2.472539 19 6 0 -2.212577 1.374252 0.946080 20 6 0 -2.404301 -0.896718 0.998024 21 8 0 -2.457696 2.487977 1.381092 22 8 0 -2.830942 -1.932701 1.482193 23 8 0 -2.772751 0.293640 1.657096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396760 2.171138 0.000000 4 H 2.171137 2.509352 1.099488 0.000000 5 C 1.394392 2.172964 2.393938 3.394794 0.000000 6 H 2.172234 2.516093 3.396834 4.310801 1.102248 7 C 2.393937 3.394787 1.394381 2.172949 2.711002 8 H 3.396829 4.310787 2.172217 2.516062 3.801560 9 C 2.985522 3.769739 2.635107 3.266899 2.921209 10 H 3.279120 3.892624 2.643825 2.896987 3.629957 11 C 2.635069 3.266841 2.985501 3.769733 2.170384 12 H 2.643756 2.896887 3.279056 3.892565 2.423452 13 C 2.494350 3.471516 2.889239 3.983810 1.489769 14 H 2.975279 3.810001 3.465601 4.493301 2.118083 15 H 3.395647 4.313570 3.838189 4.935400 2.154481 16 C 2.889261 3.983836 2.494351 3.471513 2.519080 17 H 3.465760 4.493488 2.975385 3.810096 3.258332 18 H 3.838140 4.935345 3.395612 4.313542 3.294657 19 C 3.781659 4.491973 4.181526 5.089062 2.828630 20 C 4.181550 5.089067 3.781714 4.492048 3.765828 21 O 4.524208 5.118114 5.163991 6.109899 3.369160 22 O 5.164054 6.109941 4.524311 5.118238 4.835497 23 O 4.537038 5.410071 4.537056 5.410110 3.707347 6 7 8 9 10 6 H 0.000000 7 C 3.801554 0.000000 8 H 4.882654 1.102248 0.000000 9 C 3.666002 2.170401 2.560212 0.000000 10 H 4.407187 2.423455 2.503922 1.092579 0.000000 11 C 2.560160 2.921195 3.666022 1.410112 2.234395 12 H 2.503910 3.629908 4.407160 2.234380 2.693941 13 C 2.206069 2.519080 3.506922 3.190185 4.056632 14 H 2.592851 3.258232 4.214601 4.278019 5.078330 15 H 2.489047 3.294743 4.169692 3.402968 4.424043 16 C 3.506919 1.489762 2.206052 2.833841 3.515034 17 H 4.214709 2.118099 2.592785 3.887503 4.438222 18 H 4.169580 2.154467 2.489069 2.889146 3.660115 19 C 2.952810 3.765825 4.455376 2.330075 3.346006 20 C 4.455328 2.828698 2.952938 1.488186 2.248209 21 O 3.106323 4.835467 5.596167 3.538909 4.533170 22 O 5.596140 3.369284 3.106525 2.503283 2.931707 23 O 4.103222 3.707389 4.103326 2.360349 3.342150 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.833898 3.515093 0.000000 14 H 3.887549 4.438262 1.126167 0.000000 15 H 2.889348 3.660314 1.124018 1.800452 0.000000 16 C 3.190135 4.056583 1.522080 2.170243 2.179877 17 H 4.278007 5.078344 2.170247 2.261191 2.902368 18 H 3.402781 4.423863 2.179867 2.902452 2.291880 19 C 1.488193 2.248239 2.945109 3.967867 2.416358 20 C 2.330077 3.345998 3.484766 4.571505 3.326210 21 O 2.503286 2.931750 3.472137 4.298395 2.693095 22 O 3.538912 4.533154 4.337110 5.339534 4.174172 23 O 2.360351 3.342159 3.346157 4.388829 2.758156 16 17 18 19 20 16 C 0.000000 17 H 1.126165 0.000000 18 H 1.124020 1.800439 0.000000 19 C 3.484701 4.571430 3.326007 0.000000 20 C 2.945077 3.967777 2.416171 2.279640 0.000000 21 O 4.337019 5.339428 4.173971 1.220534 3.406722 22 O 3.472158 4.298324 2.693006 3.406718 1.220534 23 O 3.346109 4.388722 2.757966 1.409632 1.409639 21 22 23 21 O 0.000000 22 O 4.437559 0.000000 23 O 2.233955 2.233958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306623 -0.698340 -0.663521 2 1 0 -2.915028 -1.254620 -1.391029 3 6 0 -2.306615 0.698421 -0.663497 4 1 0 -2.915030 1.254732 -1.390974 5 6 0 -1.370627 -1.355475 0.134234 6 1 0 -1.211783 -2.441298 0.030757 7 6 0 -1.370606 1.355527 0.134248 8 1 0 -1.211785 2.441356 0.030803 9 6 0 0.292108 0.705075 -1.099824 10 1 0 -0.066069 1.347028 -1.908116 11 6 0 0.292062 -0.705037 -1.099849 12 1 0 -0.066169 -1.346913 -1.908175 13 6 0 -0.965894 -0.761021 1.438929 14 1 0 -1.692954 -1.130523 2.215526 15 1 0 0.044841 -1.145980 1.744933 16 6 0 -0.965811 0.761058 1.438908 17 1 0 -1.692712 1.130668 2.215600 18 1 0 0.045010 1.145900 1.744781 19 6 0 1.425042 -1.139848 -0.238446 20 6 0 1.425123 1.139792 -0.238433 21 8 0 1.885835 -2.218829 0.097966 22 8 0 1.886024 2.218730 0.097970 23 8 0 2.077232 -0.000059 0.273989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200759 0.8808630 0.6754188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5602650278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\3 exo TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198503098E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148971 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861885 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080711 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205195 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892501 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892507 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263257 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264539 Mulliken charges: 1 1 C -0.148963 2 H 0.140078 3 C -0.148971 4 H 0.140076 5 C -0.080717 6 H 0.138115 7 C -0.080711 8 H 0.138112 9 C -0.205195 10 H 0.170622 11 C -0.205180 12 H 0.170622 13 C -0.151513 14 H 0.102899 15 H 0.107499 16 C -0.151514 17 H 0.102901 18 H 0.107493 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008886 3 C -0.008895 5 C 0.057398 7 C 0.057401 9 C -0.034573 11 C -0.034558 13 C 0.058885 16 C 0.058880 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 APT charges: 1 1 C -0.157072 2 H 0.140654 3 C -0.157100 4 H 0.140652 5 C -0.119444 6 H 0.098365 7 C -0.119414 8 H 0.098360 9 C -0.136103 10 H 0.094453 11 C -0.136053 12 H 0.094449 13 C -0.063176 14 H 0.058140 15 H 0.057115 16 C -0.063182 17 H 0.058145 18 H 0.057110 19 C 1.154984 20 C 1.155007 21 O -0.718153 22 O -0.718159 23 O -0.819600 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016417 3 C -0.016448 5 C -0.021079 7 C -0.021054 9 C -0.041649 11 C -0.041604 13 C 0.052079 16 C 0.052074 19 C 1.154984 20 C 1.155007 21 O -0.718153 22 O -0.718159 23 O -0.819600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0002 Z= -1.7787 Tot= 5.5640 N-N= 4.705602650278D+02 E-N=-8.432720568315D+02 KE=-4.715046705385D+01 Exact polarizability: 112.810 0.002 122.737 7.069 0.000 70.265 Approx polarizability: 87.614 0.002 117.866 8.107 0.000 51.676 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 --- -812.2136 -1.1938 -1.0943 -0.0047 0.3069 1.2298 Low frequencies --- 2.4076 60.8687 123.8693 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3332718 16.5291472 8.9834289 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 -- -812.2136 60.8687 123.8693 Red. masses -- 7.0435 4.4895 7.1640 Frc consts -- 2.7377 0.0098 0.0648 IR Inten -- 96.8856 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 10 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 11 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 12 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 13 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 16 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 17 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 18 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2124 167.4977 218.9208 Red. masses -- 8.3669 14.3965 4.4329 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1513 0.3658 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 2 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 4 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 7 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 10 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 11 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 12 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 13 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 15 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 16 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 17 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 18 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 23 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7648 257.8301 359.4515 Red. masses -- 3.8325 1.9111 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3479 0.1318 2.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 10 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 11 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 12 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 13 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 14 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 15 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 16 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 17 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 18 1 -0.15 -0.01 0.26 -0.27 0.11 0.28 -0.20 0.00 0.24 19 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 20 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 21 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 22 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 23 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6264 446.5973 500.8282 Red. masses -- 11.0330 7.0444 2.1240 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5827 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 1 0.15 0.00 -0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 3 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 5 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 6 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 8 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 9 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 10 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 11 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 12 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 13 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 14 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 15 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 16 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 17 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 18 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 19 6 -0.13 -0.01 -0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 20 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 21 8 0.31 0.28 0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 22 8 0.31 -0.28 0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 23 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9198 581.9266 601.5130 Red. masses -- 6.2300 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4610 0.4702 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 9 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 10 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 11 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 12 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 13 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 14 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 15 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 16 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 17 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 18 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 19 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 20 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 21 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 22 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 23 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2421 698.0955 734.5350 Red. masses -- 6.7830 12.1763 6.0657 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2669 0.8741 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 3 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 7 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 8 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 9 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 10 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 11 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 12 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 13 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 14 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 16 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 18 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 19 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 20 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 21 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 22 8 -0.05 0.05 0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 23 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.5538 802.3457 819.7730 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5759 72.0873 0.3780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 4 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 7 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 9 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 10 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 11 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 12 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 13 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 15 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 16 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 17 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 18 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 21 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5846 891.9340 971.0825 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2846 13.6395 1.0183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 3 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 4 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 7 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 9 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 10 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 11 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 12 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 13 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 14 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 15 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 16 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 17 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 18 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 21 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7607 984.8510 996.8603 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0540 2.7328 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 5 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 7 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 8 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 9 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 10 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 11 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 12 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 13 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 14 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 15 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 16 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 17 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 18 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1396 1063.8556 1068.9957 Red. masses -- 1.6383 2.0732 2.1181 Frc consts -- 1.0828 1.3824 1.4261 IR Inten -- 0.0562 1.9136 19.0329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 4 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 7 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 9 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 10 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 11 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 12 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 13 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 14 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 15 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 16 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 17 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 18 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 19 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 20 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1095.9803 1099.5862 1101.8400 Red. masses -- 1.1731 5.1458 1.6995 Frc consts -- 0.8302 3.6657 1.2156 IR Inten -- 3.2142 2.8582 9.3857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 5 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 7 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 10 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 11 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 12 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 13 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 14 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 15 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 16 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 17 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 18 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 19 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 20 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 21 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 22 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 23 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6172 1167.5011 1182.3550 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0090 IR Inten -- 1.3469 3.2312 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 5 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 6 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 7 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 8 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 9 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 11 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 12 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 13 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 14 1 0.09 0.38 0.29 0.02 0.51 0.17 0.05 0.10 0.12 15 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 16 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 17 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 18 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 19 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.6943 1203.0879 1208.2608 Red. masses -- 1.4781 1.5012 2.0263 Frc consts -- 1.2513 1.2802 1.7429 IR Inten -- 92.1305 0.8590 162.6187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 3 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 5 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 6 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 7 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 8 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.21 -0.25 -0.01 -0.42 9 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 10 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 11 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 12 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 13 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 14 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 15 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 16 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 17 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 18 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 19 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 20 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 21 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7571 1303.9957 1335.8885 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2020 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 10 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 11 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 12 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 13 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 14 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 15 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 16 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 17 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 18 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 19 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5345 1401.5381 1409.4231 Red. masses -- 8.1496 1.1166 3.5016 Frc consts -- 9.2977 1.2923 4.0983 IR Inten -- 220.4138 5.3840 1.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 3 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 4 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 5 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 6 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 7 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 8 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 9 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 11 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 13 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 14 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 15 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 16 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 17 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 18 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 19 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1943 1442.3928 1470.7197 Red. masses -- 1.1212 2.2876 6.0528 Frc consts -- 1.3231 2.8042 7.7138 IR Inten -- 3.2331 2.8758 95.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 2 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 4 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 5 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 6 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 7 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 10 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 12 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 13 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 15 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 16 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 18 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1236 1665.6782 1691.7293 Red. masses -- 4.5785 9.5866 8.3907 Frc consts -- 6.4319 15.6709 14.1484 IR Inten -- 1.9048 14.3319 17.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 2 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 5 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 7 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 8 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 9 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 10 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 11 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 12 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 13 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 14 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 15 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 16 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 17 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 18 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6544 2176.0303 2980.7296 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1409 35.9080 5.6898 IR Inten -- 632.3437 202.3408 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 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 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 11 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 15 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 17 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 18 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 19 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 20 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4047 3071.9380 3073.1751 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0993 11.7116 4.7070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 14 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 15 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 16 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 17 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 18 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 58 59 60 A A A Frequencies -- 3165.2122 3166.3795 3186.6574 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6903 4.6767 32.5359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 2 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 4 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 5 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 1 -0.10 0.69 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 7 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 8 1 0.10 0.68 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -- 3196.8576 3224.5006 3230.5963 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2432 46.3275 82.8246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 10 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 11 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 12 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.204092048.832942672.03280 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.1 (Joules/Mol) 116.27775 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.96 517.17 562.02 642.55 720.58 798.40 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.40 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.86 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.14 1724.65 1730.97 1738.42 1788.05 1876.16 1922.04 2002.11 2016.50 2027.84 2036.15 2075.28 2116.04 2221.65 2396.54 2434.02 3019.49 3130.82 4288.60 4321.22 4419.83 4421.61 4554.03 4555.71 4584.88 4599.56 4639.33 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165092D-68 -68.782275 -158.377041 Total V=0 0.281712D+17 16.449805 37.877077 Vib (Bot) 0.173530D-82 -82.760625 -190.563382 Vib (Bot) 1 0.339225D+01 0.530488 1.221494 Vib (Bot) 2 0.164828D+01 0.217032 0.499734 Vib (Bot) 3 0.146092D+01 0.164628 0.379070 Vib (Bot) 4 0.120413D+01 0.080674 0.185759 Vib (Bot) 5 0.903948D+00 -0.043856 -0.100983 Vib (Bot) 6 0.837196D+00 -0.077173 -0.177697 Vib (Bot) 7 0.754133D+00 -0.122552 -0.282186 Vib (Bot) 8 0.510104D+00 -0.292342 -0.673141 Vib (Bot) 9 0.459392D+00 -0.337817 -0.777852 Vib (Bot) 10 0.385045D+00 -0.414489 -0.954396 Vib (Bot) 11 0.327921D+00 -0.484230 -1.114981 Vib (Bot) 12 0.281465D+00 -0.550576 -1.267747 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341885 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394916 Vib (V=0) 0.296111D+03 2.471455 5.690735 Vib (V=0) 1 0.392890D+01 0.594271 1.368360 Vib (V=0) 2 0.222245D+01 0.346832 0.798610 Vib (V=0) 3 0.204412D+01 0.310506 0.714967 Vib (V=0) 4 0.180382D+01 0.256192 0.589904 Vib (V=0) 5 0.153302D+01 0.185547 0.427237 Vib (V=0) 6 0.147514D+01 0.168833 0.388753 Vib (V=0) 7 0.140483D+01 0.147624 0.339916 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113108D+01 0.053493 0.123171 Vib (V=0) 11 0.109794D+01 0.040579 0.093436 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008035 13.834011 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006449 0.000002621 0.000009966 2 1 -0.000000065 0.000000088 0.000001000 3 6 -0.000001851 0.000002813 0.000000905 4 1 -0.000000021 0.000000447 0.000000189 5 6 0.000004416 -0.000010802 -0.000008471 6 1 0.000000564 -0.000000429 0.000000745 7 6 0.000003234 0.000002678 -0.000002670 8 1 -0.000001687 -0.000000121 -0.000000155 9 6 0.000005120 -0.000004174 -0.000000932 10 1 0.000000015 0.000002415 -0.000001205 11 6 0.000002996 0.000000658 0.000004005 12 1 -0.000001921 0.000000282 0.000000129 13 6 0.000000361 0.000002859 -0.000005650 14 1 -0.000000734 -0.000000068 0.000000724 15 1 -0.000000458 -0.000000169 -0.000001315 16 6 -0.000004077 0.000000348 0.000002676 17 1 0.000001160 0.000000436 -0.000000980 18 1 0.000000922 -0.000000728 0.000000484 19 6 0.000001008 -0.000003275 -0.000001935 20 6 -0.000002993 0.000006197 0.000002042 21 8 -0.000000387 0.000003027 0.000000555 22 8 -0.000000106 -0.000002303 0.000001108 23 8 0.000000951 -0.000002800 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010802 RMS 0.000003054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012663 RMS 0.000001432 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12007 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32105 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40624 0.43480 0.50258 0.53253 0.60943 Eigenvalues --- 0.67505 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 D60 1 -0.56835 -0.56835 0.14907 -0.13628 0.13627 R3 R5 R2 D10 D13 1 0.13100 0.13099 -0.12990 0.11395 -0.11395 Angle between quadratic step and forces= 78.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.63502 -0.00001 0.00000 -0.00003 -0.00003 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10143 0.00000 0.00000 0.00002 0.00002 4.10145 R8 2.81526 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10145 R11 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R12 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R20 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 A1 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A4 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A5 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A6 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A9 2.08904 0.00000 0.00000 0.00002 0.00002 2.08907 A10 1.70262 0.00000 0.00000 0.00001 0.00001 1.70263 A11 2.02210 0.00000 0.00000 -0.00002 -0.00002 2.02209 A12 1.74189 0.00000 0.00000 -0.00005 -0.00005 1.74184 A13 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A14 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A15 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A16 1.70266 0.00000 0.00000 -0.00003 -0.00003 1.70263 A17 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A18 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A19 1.56421 0.00000 0.00000 0.00002 0.00002 1.56423 A20 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A21 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A22 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A23 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A24 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A25 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A26 1.56422 0.00000 0.00000 0.00000 0.00000 1.56423 A27 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A28 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A29 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A30 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A31 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A32 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A33 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A35 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A36 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A37 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A38 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87300 A39 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A40 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A41 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.97309 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D3 2.97314 0.00000 0.00000 -0.00002 -0.00002 2.97312 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D6 1.77602 0.00000 0.00000 0.00002 0.00002 1.77605 D7 -2.71102 0.00000 0.00000 -0.00003 -0.00003 -2.71104 D8 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D9 -1.19643 0.00000 0.00000 0.00002 0.00002 -1.19642 D10 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D11 2.94906 0.00000 0.00000 -0.00002 -0.00002 2.94904 D12 1.19640 0.00000 0.00000 0.00002 0.00002 1.19642 D13 -0.59969 0.00000 0.00000 0.00002 0.00002 -0.59968 D14 -0.02340 0.00000 0.00000 -0.00002 -0.00002 -0.02342 D15 -1.77606 0.00000 0.00000 0.00001 0.00001 -1.77605 D16 2.71103 0.00000 0.00000 0.00001 0.00001 2.71104 D17 1.03618 0.00000 0.00000 -0.00003 -0.00003 1.03615 D18 -1.19544 0.00000 0.00000 -0.00003 -0.00003 -1.19547 D19 2.97912 0.00000 0.00000 -0.00002 -0.00002 2.97911 D20 -3.13096 0.00000 0.00000 -0.00003 -0.00003 -3.13099 D21 0.92060 0.00000 0.00000 -0.00003 -0.00003 0.92058 D22 -1.18802 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D23 -1.07157 0.00000 0.00000 -0.00005 -0.00005 -1.07162 D24 2.98000 0.00000 0.00000 -0.00005 -0.00005 2.97995 D25 0.87137 0.00000 0.00000 -0.00004 -0.00004 0.87134 D26 1.53264 0.00000 0.00000 0.00010 0.00010 1.53274 D27 -2.73739 0.00000 0.00000 0.00010 0.00010 -2.73730 D28 -0.57394 0.00000 0.00000 0.00010 0.00010 -0.57385 D29 -1.21998 0.00000 0.00000 0.00008 0.00008 -1.21990 D30 0.79317 0.00000 0.00000 0.00007 0.00007 0.79324 D31 2.95662 0.00000 0.00000 0.00007 0.00007 2.95669 D32 -3.02489 0.00000 0.00000 0.00009 0.00009 -3.02479 D33 -1.01174 0.00000 0.00000 0.00009 0.00009 -1.01165 D34 1.15172 0.00000 0.00000 0.00009 0.00009 1.15180 D35 1.19551 0.00000 0.00000 -0.00005 -0.00005 1.19547 D36 -1.03612 0.00000 0.00000 -0.00003 -0.00003 -1.03615 D37 -2.97908 0.00000 0.00000 -0.00002 -0.00002 -2.97911 D38 -0.92053 0.00000 0.00000 -0.00005 -0.00005 -0.92058 D39 3.13102 0.00000 0.00000 -0.00003 -0.00003 3.13099 D40 1.18806 0.00000 0.00000 -0.00003 -0.00003 1.18804 D41 -2.97990 0.00000 0.00000 -0.00005 -0.00005 -2.97995 D42 1.07165 0.00000 0.00000 -0.00003 -0.00003 1.07162 D43 -0.87131 0.00000 0.00000 -0.00002 -0.00002 -0.87134 D44 0.57380 0.00000 0.00000 0.00005 0.00005 0.57385 D45 -1.53282 0.00000 0.00000 0.00008 0.00008 -1.53274 D46 2.73723 0.00000 0.00000 0.00007 0.00007 2.73730 D47 -2.95677 0.00000 0.00000 0.00008 0.00008 -2.95669 D48 1.21979 0.00000 0.00000 0.00011 0.00011 1.21990 D49 -0.79334 0.00000 0.00000 0.00010 0.00010 -0.79324 D50 -1.15186 0.00000 0.00000 0.00006 0.00006 -1.15180 D51 3.02470 0.00000 0.00000 0.00009 0.00009 3.02479 D52 1.01157 0.00000 0.00000 0.00008 0.00008 1.01165 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 1.79213 0.00000 0.00000 0.00003 0.00003 1.79216 D55 -1.85305 0.00000 0.00000 0.00000 0.00000 -1.85306 D56 -1.79217 0.00000 0.00000 0.00001 0.00001 -1.79216 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.63800 0.00000 0.00000 -0.00002 -0.00002 2.63797 D59 1.85304 0.00000 0.00000 0.00002 0.00002 1.85306 D60 -2.63798 0.00000 0.00000 0.00001 0.00001 -2.63797 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -1.20531 0.00000 0.00000 0.00004 0.00004 -1.20527 D63 1.93922 0.00000 0.00000 0.00002 0.00002 1.93924 D64 0.45703 0.00000 0.00000 0.00006 0.00006 0.45709 D65 -2.68162 0.00000 0.00000 0.00004 0.00004 -2.68159 D66 3.12872 0.00000 0.00000 0.00003 0.00003 3.12875 D67 -0.00994 0.00000 0.00000 0.00002 0.00002 -0.00992 D68 1.20524 0.00000 0.00000 0.00003 0.00003 1.20527 D69 -1.93926 0.00000 0.00000 0.00001 0.00001 -1.93924 D70 -3.12877 0.00000 0.00000 0.00002 0.00002 -3.12875 D71 0.00991 0.00000 0.00000 0.00001 0.00001 0.00992 D72 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D73 2.68159 0.00000 0.00000 -0.00001 -0.00001 2.68159 D74 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D75 2.08851 0.00000 0.00000 -0.00013 -0.00013 2.08838 D76 -2.16542 0.00000 0.00000 -0.00012 -0.00012 -2.16554 D77 -2.08826 0.00000 0.00000 -0.00012 -0.00012 -2.08838 D78 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D79 2.02940 0.00000 0.00000 -0.00014 -0.00014 2.02927 D80 2.16564 0.00000 0.00000 -0.00010 -0.00010 2.16554 D81 -2.02913 0.00000 0.00000 -0.00014 -0.00014 -2.02927 D82 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D83 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D84 3.12317 0.00000 0.00000 -0.00001 -0.00001 3.12316 D85 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D86 -3.12314 0.00000 0.00000 -0.00002 -0.00002 -3.12316 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.074249D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,11) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,13) 1.4898 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1704 -DE/DX = 0.0 ! ! R11 R(7,16) 1.4898 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R14 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1262 -DE/DX = 0.0 ! ! R18 R(13,15) 1.124 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R21 R(16,18) 1.124 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3951 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.768 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1159 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.395 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1165 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7675 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4823 -DE/DX = 0.0 ! ! A8 A(1,5,11) 92.7339 -DE/DX = 0.0 ! ! A9 A(1,5,13) 119.6934 -DE/DX = 0.0 ! ! A10 A(6,5,11) 97.553 -DE/DX = 0.0 ! ! A11 A(6,5,13) 115.8581 -DE/DX = 0.0 ! ! A12 A(11,5,13) 99.8027 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4817 -DE/DX = 0.0 ! ! A14 A(3,7,9) 92.7353 -DE/DX = 0.0 ! ! A15 A(3,7,16) 119.6947 -DE/DX = 0.0 ! ! A16 A(8,7,9) 97.5553 -DE/DX = 0.0 ! ! A17 A(8,7,16) 115.8572 -DE/DX = 0.0 ! ! A18 A(9,7,16) 99.7993 -DE/DX = 0.0 ! ! A19 A(7,9,10) 89.6227 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4382 -DE/DX = 0.0 ! ! A21 A(7,9,20) 99.59 -DE/DX = 0.0 ! ! A22 A(10,9,11) 125.9822 -DE/DX = 0.0 ! ! A23 A(10,9,20) 120.4089 -DE/DX = 0.0 ! ! A24 A(11,9,20) 106.9866 -DE/DX = 0.0 ! ! A25 A(5,11,9) 107.4398 -DE/DX = 0.0 ! ! A26 A(5,11,12) 89.6234 -DE/DX = 0.0 ! ! A27 A(5,11,19) 99.587 -DE/DX = 0.0 ! ! A28 A(9,11,12) 125.9806 -DE/DX = 0.0 ! ! A29 A(9,11,19) 106.986 -DE/DX = 0.0 ! ! A30 A(12,11,19) 120.4112 -DE/DX = 0.0 ! ! A31 A(5,13,14) 107.314 -DE/DX = 0.0 ! ! A32 A(5,13,15) 110.2463 -DE/DX = 0.0 ! ! A33 A(5,13,16) 113.5173 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.286 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1566 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.0255 -DE/DX = 0.0 ! ! A37 A(7,16,13) 113.5178 -DE/DX = 0.0 ! ! A38 A(7,16,17) 107.3158 -DE/DX = 0.0 ! ! A39 A(7,16,18) 110.2456 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.157 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.0247 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2849 -DE/DX = 0.0 ! ! A43 A(11,19,21) 134.8497 -DE/DX = 0.0 ! ! A44 A(11,19,23) 109.0509 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0992 -DE/DX = 0.0 ! ! A46 A(9,20,22) 134.8502 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.0507 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.0989 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9172 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0013 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3456 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3482 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.342 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 101.7587 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -155.3298 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9673 -DE/DX = 0.0 ! ! D9 D(3,1,5,11) -68.5506 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 34.3608 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9688 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) 68.5486 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -34.36 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3406 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -101.7608 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 155.3306 -DE/DX = 0.0 ! ! D17 D(1,5,11,9) 59.369 -DE/DX = 0.0 ! ! D18 D(1,5,11,12) -68.4935 -DE/DX = 0.0 ! ! D19 D(1,5,11,19) 170.6912 -DE/DX = 0.0 ! ! D20 D(6,5,11,9) -179.3908 -DE/DX = 0.0 ! ! D21 D(6,5,11,12) 52.7467 -DE/DX = 0.0 ! ! D22 D(6,5,11,19) -68.0686 -DE/DX = 0.0 ! ! D23 D(13,5,11,9) -61.3962 -DE/DX = 0.0 ! ! D24 D(13,5,11,12) 170.7413 -DE/DX = 0.0 ! ! D25 D(13,5,11,19) 49.926 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 87.8138 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -156.8412 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) -32.8846 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -69.8999 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 45.4451 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) 169.4017 -DE/DX = 0.0 ! ! D32 D(11,5,13,14) -173.3132 -DE/DX = 0.0 ! ! D33 D(11,5,13,15) -57.9681 -DE/DX = 0.0 ! ! D34 D(11,5,13,16) 65.9884 -DE/DX = 0.0 ! ! D35 D(3,7,9,10) 68.4979 -DE/DX = 0.0 ! ! D36 D(3,7,9,11) -59.3655 -DE/DX = 0.0 ! ! D37 D(3,7,9,20) -170.689 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -52.7422 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 179.3943 -DE/DX = 0.0 ! ! D40 D(8,7,9,20) 68.0709 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -170.7357 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 61.4009 -DE/DX = 0.0 ! ! D43 D(16,7,9,20) -49.9226 -DE/DX = 0.0 ! ! D44 D(3,7,16,13) 32.8763 -DE/DX = 0.0 ! ! D45 D(3,7,16,17) -87.8242 -DE/DX = 0.0 ! ! D46 D(3,7,16,18) 156.8315 -DE/DX = 0.0 ! ! D47 D(8,7,16,13) -169.4105 -DE/DX = 0.0 ! ! D48 D(8,7,16,17) 69.889 -DE/DX = 0.0 ! ! D49 D(8,7,16,18) -45.4553 -DE/DX = 0.0 ! ! D50 D(9,7,16,13) -65.9968 -DE/DX = 0.0 ! ! D51 D(9,7,16,17) 173.3028 -DE/DX = 0.0 ! ! D52 D(9,7,16,18) 57.9584 -DE/DX = 0.0 ! ! D53 D(7,9,11,5) -0.0019 -DE/DX = 0.0 ! ! D54 D(7,9,11,12) 102.6815 -DE/DX = 0.0 ! ! D55 D(7,9,11,19) -106.1721 -DE/DX = 0.0 ! ! D56 D(10,9,11,5) -102.6837 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -0.0003 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) 151.1461 -DE/DX = 0.0 ! ! D59 D(20,9,11,5) 106.1712 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) -151.1454 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.001 -DE/DX = 0.0 ! ! D62 D(7,9,20,22) -69.0592 -DE/DX = 0.0 ! ! D63 D(7,9,20,23) 111.1091 -DE/DX = 0.0 ! ! D64 D(10,9,20,22) 26.1859 -DE/DX = 0.0 ! ! D65 D(10,9,20,23) -153.6457 -DE/DX = 0.0 ! ! D66 D(11,9,20,22) 179.2622 -DE/DX = 0.0 ! ! D67 D(11,9,20,23) -0.5694 -DE/DX = 0.0 ! ! D68 D(5,11,19,21) 69.0554 -DE/DX = 0.0 ! ! D69 D(5,11,19,23) -111.1113 -DE/DX = 0.0 ! ! D70 D(9,11,19,21) -179.2655 -DE/DX = 0.0 ! ! D71 D(9,11,19,23) 0.5678 -DE/DX = 0.0 ! ! D72 D(12,11,19,21) -26.1893 -DE/DX = 0.0 ! ! D73 D(12,11,19,23) 153.644 -DE/DX = 0.0 ! ! D74 D(5,13,16,7) 0.0057 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) 119.6629 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) -124.0695 -DE/DX = 0.0 ! ! D77 D(14,13,16,7) -119.6486 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0086 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2762 -DE/DX = 0.0 ! ! D80 D(15,13,16,7) 124.0822 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2606 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.007 -DE/DX = 0.0 ! ! D83 D(11,19,23,20) -0.924 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 178.9444 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) 0.9246 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -178.9425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RAM1|ZDO|C10H10O3|RW1813|14-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,1.165031212,0.6112754443,-0.573977104|H,1.56 95607476,1.1152077256,-1.463516503|C,1.0476039247,-0.7801761937,-0.542 1484754|H,1.3586168978,-1.3846084281,-1.4063278964|C,0.5727003166,1.34 43931072,0.4536475509|H,0.4818828513,2.44029739,0.3781721009|C,0.34476 88002,-1.3563043249,0.5153949434|H,0.0714119106,-2.4238013745,0.489391 195|C,-1.5523444993,-0.5590404636,-0.1745119582|H,-1.5105618409,-1.226 7120839,-1.0383393751|C,-1.433758402,0.8457087849,-0.2066570204|H,-1.2 840034519,1.4569827822,-1.0997664316|C,0.5328253648,0.7825599656,1.832 8378472|H,1.4889919415,1.0844971784,2.34550856|H,-0.3020032124,1.25286 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