Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8520. 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\4 endo TS 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 -2.46676 1.27481 1.50333 H -3.50346 1.17432 1.25825 C -1.95375 2.49783 1.90005 H -2.53984 3.36726 2.11331 C -1.49192 0.00778 1.44324 H -2.05153 -0.85869 1.15872 C -0.46037 2.43698 1.96127 H 0.01539 3.36209 2.21173 C 0.10901 1.69447 -0.12693 H 1.11397 1.97531 0.10989 C 0.2749 0.33471 0.01247 H 1.19652 0.04218 0.47067 C -0.94377 -0.00061 2.85075 H -1.79614 0.07275 3.49339 H -0.38114 -0.87227 3.11255 C -0.0104 1.29039 2.97348 H 0.99458 1.05882 2.68835 H -0.03701 1.59996 3.99737 C 0.28076 -0.19969 -1.416 C 0.4312 2.14943 -1.51899 O 0.73407 3.31428 -1.88635 O 0.29864 -1.41696 -1.73458 O 0.29721 0.9447 -2.37983 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) 1.3843 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5998 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4959 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.2969 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5105 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.2883 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.5943 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3769 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.4995 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.5252 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) 1.5978 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(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4963 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4867 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.5089 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.491 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.9903 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.8904 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 110.2284 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 124.8707 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.4296 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 112.2967 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 100.9839 calculate D2E/DX2 analytically ! ! A10 A(6,5,11) 110.6052 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 115.663 calculate D2E/DX2 analytically ! ! A12 A(11,5,13) 107.5831 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 114.7276 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 102.9594 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 109.6948 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.5521 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 110.3464 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 106.0096 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 86.9361 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 104.9531 calculate D2E/DX2 analytically ! ! A21 A(7,9,20) 143.3387 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 97.1017 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 85.6435 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 111.575 calculate D2E/DX2 analytically ! ! A25 A(5,11,9) 96.3702 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 110.9097 calculate D2E/DX2 analytically ! ! A27 A(5,11,19) 122.4463 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 114.6525 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 104.5756 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 107.5758 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 105.675 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 115.0453 calculate D2E/DX2 analytically ! ! A33 A(5,13,16) 106.2052 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.1338 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.3351 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.406 calculate D2E/DX2 analytically ! ! A37 A(7,16,13) 111.5588 calculate D2E/DX2 analytically ! ! A38 A(7,16,17) 104.5695 calculate D2E/DX2 analytically ! ! A39 A(7,16,18) 113.1069 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.6915 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 107.0219 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 109.9357 calculate D2E/DX2 analytically ! ! A43 A(11,19,22) 125.177 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 109.5949 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 125.2112 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 127.1253 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 105.8013 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 127.0666 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 104.3454 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 8.3911 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.4801 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -170.4737 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 10.6551 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -1.1464 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 122.0821 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -123.576 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 177.7186 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,11) -59.0529 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 55.289 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 176.9381 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) 54.3052 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) -58.2122 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.9333 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) -124.5662 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) 122.9164 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,9) 13.5715 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,12) 133.0402 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,19) -98.2082 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,9) 136.1379 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,12) -104.3934 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,19) 24.3582 calculate D2E/DX2 analytically ! ! D23 D(13,5,11,9) -96.6694 calculate D2E/DX2 analytically ! ! D24 D(13,5,11,12) 22.7992 calculate D2E/DX2 analytically ! ! D25 D(13,5,11,19) 151.5508 calculate D2E/DX2 analytically ! ! D26 D(1,5,13,14) 49.5068 calculate D2E/DX2 analytically ! ! D27 D(1,5,13,15) 169.9638 calculate D2E/DX2 analytically ! ! D28 D(1,5,13,16) -68.8568 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) -68.4753 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) 51.9818 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,16) 173.1612 calculate D2E/DX2 analytically ! ! D32 D(11,5,13,14) 167.3419 calculate D2E/DX2 analytically ! ! D33 D(11,5,13,15) -72.201 calculate D2E/DX2 analytically ! ! D34 D(11,5,13,16) 48.9784 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 166.9539 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -96.5087 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,20) 88.451 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 42.8744 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 139.4117 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,20) -35.6286 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -77.8448 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 18.6926 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,20) -156.3477 calculate D2E/DX2 analytically ! ! D44 D(3,7,16,13) 39.3303 calculate D2E/DX2 analytically ! ! D45 D(3,7,16,17) 159.0151 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,18) -81.3862 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,13) 166.6744 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,17) -73.6409 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,18) 45.9578 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,13) -71.1883 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,17) 48.4965 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,18) 168.0952 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,5) 39.367 calculate D2E/DX2 analytically ! ! D54 D(7,9,11,12) -77.1437 calculate D2E/DX2 analytically ! ! D55 D(7,9,11,19) 165.299 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,5) 128.0791 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 11.5684 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) -105.989 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,5) -143.8151 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) 99.6742 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) -17.8832 calculate D2E/DX2 analytically ! ! D62 D(7,9,20,21) 15.7303 calculate D2E/DX2 analytically ! ! D63 D(7,9,20,23) -163.3647 calculate D2E/DX2 analytically ! ! D64 D(10,9,20,21) -63.1926 calculate D2E/DX2 analytically ! ! D65 D(10,9,20,23) 117.7124 calculate D2E/DX2 analytically ! ! D66 D(11,9,20,21) -159.1164 calculate D2E/DX2 analytically ! ! D67 D(11,9,20,23) 21.7886 calculate D2E/DX2 analytically ! ! D68 D(5,11,19,22) -66.2201 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,23) 115.2109 calculate D2E/DX2 analytically ! ! D70 D(9,11,19,22) -173.7474 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,23) 7.6836 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,22) 63.9458 calculate D2E/DX2 analytically ! ! D73 D(12,11,19,23) -114.6232 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,7) 26.3092 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) -89.6897 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) 150.5214 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,7) -88.2463 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 155.7548 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 35.9659 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,7) 151.0444 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) 35.0455 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -84.7434 calculate D2E/DX2 analytically ! ! D83 D(11,19,23,20) 5.1857 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -173.3827 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -15.1401 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 165.7642 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 -2.466761 1.274813 1.503329 2 1 0 -3.503455 1.174319 1.258246 3 6 0 -1.953749 2.497827 1.900050 4 1 0 -2.539836 3.367264 2.113314 5 6 0 -1.491922 0.007783 1.443242 6 1 0 -2.051534 -0.858692 1.158716 7 6 0 -0.460368 2.436981 1.961270 8 1 0 0.015389 3.362089 2.211730 9 6 0 0.109007 1.694472 -0.126934 10 1 0 1.113966 1.975312 0.109892 11 6 0 0.274899 0.334709 0.012472 12 1 0 1.196519 0.042180 0.470668 13 6 0 -0.943771 -0.000607 2.850747 14 1 0 -1.796141 0.072751 3.493386 15 1 0 -0.381138 -0.872274 3.112550 16 6 0 -0.010397 1.290392 2.973477 17 1 0 0.994581 1.058825 2.688354 18 1 0 -0.037015 1.599962 3.997371 19 6 0 0.280760 -0.199691 -1.415999 20 6 0 0.431196 2.149427 -1.518985 21 8 0 0.734069 3.314280 -1.886347 22 8 0 0.298642 -1.416965 -1.734582 23 8 0 0.297206 0.944696 -2.379829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.384316 2.136627 0.000000 4 H 2.180773 2.543366 1.070000 0.000000 5 C 1.599777 2.332659 2.573378 3.582350 0.000000 6 H 2.200686 2.500223 3.438802 4.359862 1.070000 7 C 2.363463 3.368819 1.495873 2.283140 2.689509 8 H 3.319581 4.251792 2.172924 2.557125 3.756851 9 C 3.077085 3.903737 3.001500 3.851404 2.805949 10 H 3.905633 4.825027 3.590064 4.393347 3.526988 11 C 3.259318 4.066062 3.634405 4.640330 2.296876 12 H 4.000674 4.898140 4.242349 5.264487 2.859161 13 C 2.400361 3.235505 2.857631 3.799182 1.510500 14 H 2.419713 3.020633 2.905951 3.648492 2.073610 15 H 3.398441 4.168435 3.911629 4.861289 2.189732 16 C 2.862744 3.893193 2.527205 3.383983 2.486287 17 H 3.664946 4.721322 3.374138 4.260477 2.972825 18 H 3.497089 4.438490 2.979730 3.596824 3.342957 19 C 4.271476 4.833195 4.823465 5.756299 3.370565 20 C 4.277556 4.913789 4.183198 4.848068 4.130352 21 O 5.088678 5.694252 4.714633 5.168999 5.193662 22 O 5.037578 5.488872 5.797362 6.764030 3.915941 23 O 4.777803 5.266245 5.079013 5.840032 4.323732 6 7 8 9 10 6 H 0.000000 7 C 3.746647 0.000000 8 H 4.816223 1.070000 0.000000 9 C 3.583222 2.288253 2.873859 0.000000 10 H 4.376299 2.473715 2.747316 1.070000 0.000000 11 C 2.854885 2.959388 3.750882 1.376920 1.845291 12 H 3.440179 3.271428 3.930415 2.066369 1.968241 13 C 2.196911 2.639448 3.554723 3.584441 3.956112 14 H 2.526558 3.117892 3.967874 4.400714 4.851442 15 H 2.570578 3.504696 4.347245 4.162053 4.400004 16 C 3.475365 1.594273 2.207454 3.128912 3.151734 17 H 3.910944 2.131864 2.547747 3.018963 2.739100 18 H 4.261600 2.241771 2.509253 4.127971 4.071626 19 C 3.535963 4.348247 5.090886 2.297616 2.784459 20 C 4.731047 3.604130 3.944830 1.499532 1.774748 21 O 5.869045 4.123165 4.160892 2.471844 2.433543 22 O 3.769107 5.393359 6.204270 3.507354 3.946439 23 O 4.614118 4.652523 5.196694 2.381830 2.815666 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 3.106992 3.201164 0.000000 14 H 4.058890 4.253677 1.070000 0.000000 15 H 3.390822 3.210104 1.070000 1.743657 0.000000 16 C 3.124464 3.046102 1.597788 2.223024 2.198617 17 H 2.864024 2.447954 2.214944 3.067335 2.408669 18 H 4.192562 4.047953 2.167666 2.383463 2.648260 19 C 1.525171 2.111072 4.443448 5.337583 4.625822 20 C 2.379704 2.997487 5.060409 5.864936 5.589425 21 O 3.562891 4.059067 6.020273 6.771336 6.615126 22 O 2.474091 2.792564 4.957308 5.825720 4.924782 23 O 2.468944 3.122280 5.458254 6.295795 5.824753 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.752297 0.000000 19 C 4.644633 4.351909 5.713519 0.000000 20 C 4.595124 4.382753 5.563391 2.356181 0.000000 21 O 5.316789 5.107136 6.176698 3.574173 1.258400 22 O 5.439771 5.116272 6.486124 1.258400 3.575360 23 O 5.373268 5.117210 6.419482 1.496282 1.486735 21 22 23 21 O 0.000000 22 O 4.753662 0.000000 23 O 2.459533 2.448221 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 1.881007 0.011487 1.529102 2 1 0 2.027027 -0.141313 2.578021 3 6 0 2.132417 1.246800 0.957154 4 1 0 2.595296 2.070766 1.458875 5 6 0 1.395115 -1.191715 0.593420 6 1 0 1.285583 -2.078503 1.182072 7 6 0 1.639133 1.273066 -0.454801 8 1 0 1.751109 2.214635 -0.950593 9 6 0 -0.551740 0.646938 -0.244706 10 1 0 -0.683386 0.978046 -1.253635 11 6 0 -0.561602 -0.704829 -0.506507 12 1 0 -0.490286 -0.959149 -1.543394 13 6 0 2.501284 -1.221524 -0.434739 14 1 0 3.414407 -1.224087 0.123025 15 1 0 2.488106 -2.067418 -1.089863 16 6 0 2.348276 0.117299 -1.293267 17 1 0 1.702208 -0.042592 -2.131080 18 1 0 3.326914 0.385048 -1.633087 19 6 0 -1.921415 -1.182494 -0.007617 20 6 0 -1.936309 1.173636 -0.011999 21 8 0 -2.321027 2.367805 -0.109592 22 8 0 -2.294245 -2.383340 0.042741 23 8 0 -2.756476 -0.002892 0.379777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104483 0.6108878 0.4818537 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 444.1709523402 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) = 0.213034869554 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0046 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=1.25D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.26D-04 Max=9.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.60D-04 Max=2.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.99D-05 Max=6.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.74D-06 Max=1.26D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.52D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.09D-07 Max=3.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 54 RMS=6.01D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.15D-08 Max=2.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=4.73D-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 -- -1.49292 -1.42087 -1.40368 -1.34432 -1.24557 Alpha occ. eigenvalues -- -1.17948 -1.13145 -0.95831 -0.88315 -0.86563 Alpha occ. eigenvalues -- -0.80131 -0.78308 -0.69095 -0.66159 -0.65521 Alpha occ. eigenvalues -- -0.62162 -0.60955 -0.59966 -0.57854 -0.55564 Alpha occ. eigenvalues -- -0.54374 -0.53251 -0.52506 -0.51048 -0.50047 Alpha occ. eigenvalues -- -0.48512 -0.46768 -0.45367 -0.44915 -0.43251 Alpha occ. eigenvalues -- -0.41632 -0.41088 -0.37056 -0.33708 Alpha virt. eigenvalues -- -0.05627 -0.04200 0.01879 0.03663 0.03892 Alpha virt. eigenvalues -- 0.04839 0.09893 0.10185 0.10316 0.10645 Alpha virt. eigenvalues -- 0.10894 0.12199 0.12604 0.13738 0.14211 Alpha virt. eigenvalues -- 0.14292 0.14753 0.15251 0.15341 0.15689 Alpha virt. eigenvalues -- 0.15948 0.16087 0.16173 0.17097 0.18085 Alpha virt. eigenvalues -- 0.18330 0.22139 0.22681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134206 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176706 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842304 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.031192 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877278 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 3.958500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.244890 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.925057 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150417 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863892 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 4.155550 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902553 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897965 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.158651 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890865 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 3.700516 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.662157 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.271776 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263329 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.251845 Mulliken charges: 1 1 C -0.134206 2 H 0.141853 3 C -0.176706 4 H 0.157696 5 C -0.031192 6 H 0.122722 7 C 0.041500 8 H 0.125112 9 C -0.244890 10 H 0.074943 11 C -0.150417 12 H 0.136108 13 C -0.155550 14 H 0.097447 15 H 0.102035 16 C -0.158651 17 H 0.092685 18 H 0.109135 19 C 0.299484 20 C 0.337843 21 O -0.271776 22 O -0.263329 23 O -0.251845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007646 3 C -0.019010 5 C 0.091530 7 C 0.166612 9 C -0.169947 11 C -0.014310 13 C 0.043932 16 C 0.043169 19 C 0.299484 20 C 0.337843 21 O -0.271776 22 O -0.263329 23 O -0.251845 APT charges: 1 1 C -0.134206 2 H 0.141853 3 C -0.176706 4 H 0.157696 5 C -0.031192 6 H 0.122722 7 C 0.041500 8 H 0.125112 9 C -0.244890 10 H 0.074943 11 C -0.150417 12 H 0.136108 13 C -0.155550 14 H 0.097447 15 H 0.102035 16 C -0.158651 17 H 0.092685 18 H 0.109135 19 C 0.299484 20 C 0.337843 21 O -0.271776 22 O -0.263329 23 O -0.251845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007646 3 C -0.019010 5 C 0.091530 7 C 0.166612 9 C -0.169947 11 C -0.014310 13 C 0.043932 16 C 0.043169 19 C 0.299484 20 C 0.337843 21 O -0.271776 22 O -0.263329 23 O -0.251845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4602 Y= 0.0593 Z= -1.3908 Tot= 7.5889 N-N= 4.441709523402D+02 E-N=-7.918802541251D+02 KE=-4.620015177535D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.928 5.157 111.693 10.718 -9.586 58.975 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 0.066509055 -0.016144136 -0.004088727 2 1 -0.014154860 -0.009767610 -0.006208927 3 6 0.052112600 -0.072142086 -0.028178845 4 1 -0.004224307 0.015047150 -0.002460933 5 6 -0.026543667 0.081131579 0.007357307 6 1 0.002395598 -0.018973535 -0.018491343 7 6 -0.056681347 -0.042560159 0.028335926 8 1 0.019259344 0.017352432 -0.014904442 9 6 0.035585057 0.083370737 0.035645499 10 1 0.041829363 0.042444155 0.047825621 11 6 -0.071553905 -0.069366651 -0.012272418 12 1 0.008433967 -0.025219397 0.030844579 13 6 0.046538049 0.054507892 -0.050501052 14 1 -0.024472609 0.003865613 0.027977295 15 1 0.018689681 -0.025948207 0.004083138 16 6 -0.051927256 -0.008337620 -0.069001623 17 1 0.031051242 -0.012701552 -0.006725120 18 1 -0.003661868 0.018405297 0.026154662 19 6 -0.018363946 -0.040404865 -0.019159691 20 6 -0.054102912 0.028240603 -0.041335013 21 8 -0.016255426 -0.088218609 0.002084446 22 8 0.000061042 0.090967679 -0.002984797 23 8 0.019477105 -0.005548710 0.066004460 ------------------------------------------------------------------- Cartesian Forces: Max 0.090967679 RMS 0.038928734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087238211 RMS 0.021390905 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 --- -0.05902 -0.01420 0.00199 0.00305 0.00449 Eigenvalues --- 0.00726 0.00964 0.01040 0.01480 0.01582 Eigenvalues --- 0.01817 0.02010 0.02548 0.02578 0.02875 Eigenvalues --- 0.02963 0.03174 0.03473 0.03615 0.03687 Eigenvalues --- 0.03890 0.03952 0.04282 0.04461 0.05304 Eigenvalues --- 0.05840 0.06196 0.06433 0.06712 0.06863 Eigenvalues --- 0.06901 0.07994 0.08717 0.09482 0.09743 Eigenvalues --- 0.11004 0.13641 0.14251 0.15074 0.15583 Eigenvalues --- 0.18582 0.19893 0.22658 0.24118 0.26645 Eigenvalues --- 0.31281 0.34180 0.36985 0.38180 0.39749 Eigenvalues --- 0.39806 0.39964 0.40464 0.40482 0.41124 Eigenvalues --- 0.41282 0.42405 0.43916 0.45644 0.56449 Eigenvalues --- 0.63951 0.93090 0.93923 Eigenvectors required to have negative eigenvalues: R10 R7 R3 D56 D58 1 -0.63406 -0.58712 0.15891 0.12577 0.11631 A19 R5 D65 D64 D35 1 0.10842 0.09932 -0.08605 -0.07961 0.07804 RFO step: Lambda0=2.944936458D-02 Lambda=-1.70974557D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.04361921 RMS(Int)= 0.00134888 Iteration 2 RMS(Cart)= 0.00128589 RMS(Int)= 0.00055004 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00055004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01605 0.00000 0.01134 0.01134 2.03335 R2 2.61598 -0.02508 0.00000 0.00622 0.00627 2.62225 R3 3.02314 -0.07184 0.00000 -0.09108 -0.09139 2.93175 R4 2.02201 0.01405 0.00000 0.01025 0.01025 2.03226 R5 2.82679 -0.05057 0.00000 -0.05555 -0.05515 2.77164 R6 2.02201 0.01903 0.00000 0.01293 0.01293 2.03494 R7 4.34047 -0.07063 0.00000 -0.07873 -0.07888 4.26159 R8 2.85443 -0.01373 0.00000 -0.00034 -0.00029 2.85414 R9 2.02201 0.02008 0.00000 0.01253 0.01253 2.03454 R10 4.32417 -0.06611 0.00000 0.16938 0.16938 4.49355 R11 3.01274 -0.04365 0.00000 -0.04918 -0.04912 2.96362 R12 2.02201 0.06101 0.00000 0.01929 0.01929 2.04129 R13 2.60200 0.06069 0.00000 0.01601 0.01581 2.61781 R14 2.83370 -0.00663 0.00000 -0.00679 -0.00671 2.82700 R15 2.02201 0.02737 0.00000 0.01237 0.01237 2.03437 R16 2.88216 -0.01753 0.00000 -0.00139 -0.00140 2.88075 R17 2.02201 0.03656 0.00000 0.01980 0.01980 2.04181 R18 2.02201 0.03197 0.00000 0.01719 0.01719 2.03920 R19 3.01938 -0.02867 0.00000 -0.02591 -0.02591 2.99348 R20 2.02201 0.03371 0.00000 0.01945 0.01945 2.04145 R21 2.02201 0.03044 0.00000 0.01872 0.01872 2.04073 R22 2.37803 -0.08724 0.00000 -0.02200 -0.02200 2.35603 R23 2.82756 -0.05870 0.00000 -0.06442 -0.06432 2.76324 R24 2.37803 -0.08618 0.00000 -0.02515 -0.02515 2.35288 R25 2.80952 -0.04909 0.00000 -0.02406 -0.02403 2.78549 A1 2.10328 0.00746 0.00000 -0.00336 -0.00312 2.10016 A2 2.10297 -0.01003 0.00000 0.00087 0.00111 2.10407 A3 2.07677 0.00253 0.00000 0.00251 0.00203 2.07880 A4 2.17975 -0.00351 0.00000 -0.01084 -0.01096 2.16879 A5 1.92385 0.01468 0.00000 0.01690 0.01713 1.94098 A6 2.17941 -0.01115 0.00000 -0.00618 -0.00631 2.17310 A7 1.90991 -0.00022 0.00000 0.00410 0.00430 1.91421 A8 1.95995 0.00373 0.00000 0.00185 0.00166 1.96161 A9 1.76250 0.00821 0.00000 0.02169 0.02129 1.78379 A10 1.93042 -0.00630 0.00000 -0.01296 -0.01312 1.91730 A11 2.01870 0.01510 0.00000 0.00279 0.00248 2.02118 A12 1.87768 -0.01909 0.00000 -0.01462 -0.01419 1.86349 A13 2.00237 0.01200 0.00000 0.02316 0.02165 2.02402 A14 1.79698 -0.01296 0.00000 -0.04718 -0.04644 1.75054 A15 1.91454 0.00479 0.00000 0.03032 0.02936 1.94390 A16 1.96440 -0.00968 0.00000 -0.01252 -0.01225 1.95215 A17 1.92591 0.00466 0.00000 0.01710 0.01643 1.94234 A18 1.85022 -0.00059 0.00000 -0.01685 -0.01690 1.83331 A19 1.51732 -0.01646 0.00000 -0.06529 -0.06342 1.45390 A20 1.83178 -0.00982 0.00000 -0.05816 -0.05782 1.77395 A21 2.50173 0.03669 0.00000 0.07871 0.07849 2.58022 A22 1.69474 0.02084 0.00000 0.04161 0.04009 1.73484 A23 1.49476 0.02285 0.00000 0.04769 0.04996 1.54472 A24 1.94735 -0.02557 0.00000 -0.02072 -0.02081 1.92654 A25 1.68198 -0.00220 0.00000 0.03329 0.03362 1.71560 A26 1.93574 -0.00644 0.00000 -0.04062 -0.04097 1.89477 A27 2.13709 -0.00309 0.00000 -0.01275 -0.01340 2.12369 A28 2.00106 0.00628 0.00000 0.01309 0.01332 2.01439 A29 1.82519 -0.00302 0.00000 -0.00046 -0.00042 1.82477 A30 1.87755 0.00844 0.00000 0.01415 0.01386 1.89141 A31 1.84438 0.00085 0.00000 0.00203 0.00205 1.84642 A32 2.00792 -0.00107 0.00000 -0.00587 -0.00577 2.00215 A33 1.85363 0.00488 0.00000 0.01240 0.01222 1.86585 A34 1.90474 0.00109 0.00000 -0.00076 -0.00080 1.90395 A35 1.94316 -0.00977 0.00000 -0.01046 -0.01056 1.93261 A36 1.90950 0.00338 0.00000 0.00224 0.00242 1.91191 A37 1.94707 0.00217 0.00000 -0.00111 -0.00151 1.94556 A38 1.82508 0.00140 0.00000 0.00815 0.00817 1.83326 A39 1.97409 -0.00541 0.00000 -0.00955 -0.00937 1.96472 A40 1.93193 0.00288 0.00000 0.00488 0.00501 1.93694 A41 1.86788 -0.00222 0.00000 -0.00004 0.00000 1.86789 A42 1.91874 0.00144 0.00000 -0.00208 -0.00212 1.91662 A43 2.18475 0.03152 0.00000 0.02128 0.02132 2.20607 A44 1.91279 -0.00177 0.00000 0.00355 0.00343 1.91623 A45 2.18535 -0.02974 0.00000 -0.02500 -0.02494 2.16040 A46 2.21875 0.02764 0.00000 0.03012 0.03006 2.24881 A47 1.84658 0.00401 0.00000 0.00725 0.00736 1.85394 A48 2.21773 -0.03157 0.00000 -0.03733 -0.03738 2.18035 A49 1.82117 0.03227 0.00000 0.01418 0.01413 1.83530 D1 0.14645 -0.00167 0.00000 -0.01534 -0.01528 0.13117 D2 -2.97544 -0.00207 0.00000 -0.00883 -0.00881 -2.98425 D3 -2.97533 0.00144 0.00000 -0.01618 -0.01611 -2.99144 D4 0.18597 0.00103 0.00000 -0.00967 -0.00964 0.17633 D5 -0.02001 0.00735 0.00000 -0.01651 -0.01643 -0.03644 D6 2.13073 0.00168 0.00000 -0.02889 -0.02902 2.10171 D7 -2.15681 -0.01441 0.00000 -0.03333 -0.03319 -2.18999 D8 3.10177 0.00445 0.00000 -0.01572 -0.01565 3.08612 D9 -1.03067 -0.00122 0.00000 -0.02810 -0.02824 -1.05891 D10 0.96498 -0.01731 0.00000 -0.03254 -0.03241 0.93257 D11 3.08815 -0.00728 0.00000 -0.02810 -0.02844 3.05971 D12 0.94780 0.00689 0.00000 0.00700 0.00680 0.95461 D13 -1.01599 0.01192 0.00000 0.03684 0.03756 -0.97844 D14 -0.03374 -0.00778 0.00000 -0.02153 -0.02188 -0.05563 D15 -2.17409 0.00639 0.00000 0.01357 0.01336 -2.16073 D16 2.14530 0.01141 0.00000 0.04342 0.04411 2.18941 D17 0.23687 0.00330 0.00000 -0.01448 -0.01443 0.22244 D18 2.32199 0.00704 0.00000 0.00297 0.00236 2.32435 D19 -1.71406 0.00981 0.00000 -0.03341 -0.03314 -1.74720 D20 2.37606 0.00107 0.00000 -0.01729 -0.01721 2.35885 D21 -1.82201 0.00481 0.00000 0.00016 -0.00042 -1.82243 D22 0.42513 0.00758 0.00000 -0.03622 -0.03592 0.38921 D23 -1.68720 0.00231 0.00000 -0.03302 -0.03258 -1.71978 D24 0.39792 0.00606 0.00000 -0.01556 -0.01579 0.38213 D25 2.64506 0.00882 0.00000 -0.05195 -0.05129 2.59377 D26 0.86406 0.00438 0.00000 0.01170 0.01194 0.87599 D27 2.96643 0.00570 0.00000 0.00866 0.00892 2.97535 D28 -1.20178 0.01284 0.00000 0.01680 0.01720 -1.18457 D29 -1.19512 -0.00784 0.00000 -0.00861 -0.00858 -1.20370 D30 0.90725 -0.00652 0.00000 -0.01164 -0.01160 0.89565 D31 3.02223 0.00062 0.00000 -0.00351 -0.00332 3.01892 D32 2.92067 0.00494 0.00000 0.01811 0.01794 2.93861 D33 -1.26014 0.00626 0.00000 0.01507 0.01493 -1.24522 D34 0.85483 0.01340 0.00000 0.02321 0.02321 0.87804 D35 2.91390 -0.00217 0.00000 -0.02033 -0.02237 2.89152 D36 -1.68440 0.01531 0.00000 0.00695 0.00772 -1.67668 D37 1.54376 -0.00639 0.00000 0.01432 0.01526 1.55902 D38 0.74830 -0.00287 0.00000 -0.01056 -0.01275 0.73555 D39 2.43319 0.01461 0.00000 0.01673 0.01734 2.45054 D40 -0.62184 -0.00709 0.00000 0.02410 0.02488 -0.59695 D41 -1.35865 -0.00259 0.00000 -0.01329 -0.01502 -1.37366 D42 0.32625 0.01489 0.00000 0.01400 0.01507 0.34132 D43 -2.72878 -0.00681 0.00000 0.02137 0.02262 -2.70617 D44 0.68644 -0.02152 0.00000 -0.04994 -0.05013 0.63632 D45 2.77534 -0.01609 0.00000 -0.03976 -0.03996 2.73538 D46 -1.42046 -0.01637 0.00000 -0.04226 -0.04243 -1.46289 D47 2.90902 0.00097 0.00000 0.01499 0.01516 2.92417 D48 -1.28528 0.00640 0.00000 0.02517 0.02532 -1.25995 D49 0.80212 0.00612 0.00000 0.02267 0.02285 0.82497 D50 -1.24247 -0.00844 0.00000 -0.00079 -0.00088 -1.24335 D51 0.84642 -0.00301 0.00000 0.00938 0.00929 0.85571 D52 2.93381 -0.00329 0.00000 0.00688 0.00682 2.94063 D53 0.68708 0.00141 0.00000 0.00566 0.00544 0.69252 D54 -1.34641 0.00789 0.00000 0.02905 0.02866 -1.31775 D55 2.88501 -0.00381 0.00000 0.00508 0.00460 2.88962 D56 2.23540 -0.01140 0.00000 -0.05826 -0.05879 2.17661 D57 0.20191 -0.00492 0.00000 -0.03488 -0.03557 0.16633 D58 -1.84986 -0.01661 0.00000 -0.05884 -0.05963 -1.90948 D59 -2.51005 0.01862 0.00000 0.00727 0.00759 -2.50246 D60 1.73964 0.02510 0.00000 0.03066 0.03081 1.77045 D61 -0.31212 0.01340 0.00000 0.00669 0.00675 -0.30537 D62 0.27455 0.00745 0.00000 -0.01988 -0.01932 0.25522 D63 -2.85125 0.00212 0.00000 -0.02198 -0.02186 -2.87311 D64 -1.10292 0.01646 0.00000 0.05253 0.05102 -1.05190 D65 2.05447 0.01112 0.00000 0.05043 0.04848 2.10295 D66 -2.77711 -0.01578 0.00000 -0.01156 -0.01092 -2.78803 D67 0.38028 -0.02111 0.00000 -0.01366 -0.01346 0.36682 D68 -1.15576 -0.00522 0.00000 0.03434 0.03437 -1.12139 D69 2.01081 -0.00525 0.00000 0.04215 0.04188 2.05269 D70 -3.03246 0.00131 0.00000 -0.00176 -0.00171 -3.03418 D71 0.13410 0.00128 0.00000 0.00605 0.00581 0.13991 D72 1.11606 -0.00867 0.00000 -0.02395 -0.02431 1.09175 D73 -2.00055 -0.00871 0.00000 -0.01615 -0.01679 -2.01735 D74 0.45918 -0.00095 0.00000 0.01017 0.00993 0.46912 D75 -1.56538 -0.00582 0.00000 -0.00228 -0.00242 -1.56780 D76 2.62709 -0.00785 0.00000 -0.00251 -0.00271 2.62438 D77 -1.54019 0.00017 0.00000 0.00601 0.00599 -1.53420 D78 2.71843 -0.00469 0.00000 -0.00644 -0.00637 2.71207 D79 0.62772 -0.00673 0.00000 -0.00667 -0.00665 0.62107 D80 2.63622 0.00284 0.00000 0.01218 0.01213 2.64835 D81 0.61166 -0.00202 0.00000 -0.00027 -0.00023 0.61143 D82 -1.47905 -0.00406 0.00000 -0.00050 -0.00051 -1.47957 D83 0.09051 -0.00936 0.00000 -0.01100 -0.01079 0.07972 D84 -3.02610 -0.01047 0.00000 -0.00401 -0.00431 -3.03041 D85 -0.26425 0.00914 0.00000 0.00917 0.00912 -0.25512 D86 2.89313 0.00310 0.00000 0.00626 0.00593 2.89906 Item Value Threshold Converged? Maximum Force 0.087238 0.000450 NO RMS Force 0.021391 0.000300 NO Maximum Displacement 0.234676 0.001800 NO RMS Displacement 0.043688 0.001200 NO Predicted change in Energy=-4.261860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440350 1.266037 1.486328 2 1 0 -3.476352 1.171222 1.211576 3 6 0 -1.940326 2.483901 1.924857 4 1 0 -2.545767 3.349191 2.127969 5 6 0 -1.492065 0.039841 1.422440 6 1 0 -2.046258 -0.831591 1.117372 7 6 0 -0.478676 2.446736 2.040490 8 1 0 -0.002517 3.376792 2.300113 9 6 0 0.103368 1.736577 -0.152963 10 1 0 1.091814 2.057106 0.142129 11 6 0 0.246304 0.370144 0.024365 12 1 0 1.149601 0.060755 0.521639 13 6 0 -0.924805 0.001687 2.821690 14 1 0 -1.775761 0.053529 3.485483 15 1 0 -0.351004 -0.882726 3.051942 16 6 0 -0.009152 1.284253 2.982660 17 1 0 1.007248 1.073893 2.683148 18 1 0 -0.033423 1.561057 4.026207 19 6 0 0.256447 -0.200535 -1.389179 20 6 0 0.442239 2.117742 -1.559321 21 8 0 0.762900 3.233014 -2.010533 22 8 0 0.259017 -1.408047 -1.699523 23 8 0 0.307664 0.889280 -2.362752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.387633 2.142725 0.000000 4 H 2.182280 2.539550 1.075426 0.000000 5 C 1.551413 2.293879 2.535111 3.543989 0.000000 6 H 2.165982 2.462783 3.414050 4.330098 1.076842 7 C 2.355698 3.361562 1.466688 2.257198 2.683671 8 H 3.325743 4.256404 2.166373 2.549218 3.758232 9 C 3.062546 3.872465 3.008739 3.849816 2.811799 10 H 3.861198 4.774583 3.543183 4.341087 3.519230 11 C 3.187173 3.988654 3.586250 4.592987 2.255136 12 H 3.907823 4.807139 4.169928 5.200947 2.791107 13 C 2.382992 3.235842 2.827893 3.783457 1.510345 14 H 2.430735 3.051541 2.892982 3.646524 2.082503 15 H 3.381375 4.168147 3.889787 4.855906 2.192813 16 C 2.854832 3.894995 2.507495 3.380662 2.486338 17 H 3.654481 4.719922 3.354298 4.255481 2.984160 18 H 3.511598 4.464065 2.983888 3.621132 3.349826 19 C 4.206197 4.751782 4.797378 5.729161 3.319679 20 C 4.279101 4.891740 4.236765 4.903137 4.117050 21 O 5.133990 5.710011 4.832793 5.299809 5.202549 22 O 4.958524 5.392597 5.755041 6.719213 3.861259 23 O 4.744359 5.212877 5.097044 5.861723 4.276475 6 7 8 9 10 6 H 0.000000 7 C 3.749251 0.000000 8 H 4.825581 1.076631 0.000000 9 C 3.581917 2.377885 2.952812 0.000000 10 H 4.375290 2.494399 2.756089 1.080205 0.000000 11 C 2.809746 2.983721 3.779004 1.385286 1.890660 12 H 3.371156 3.263602 3.935282 2.087600 2.032925 13 C 2.203794 2.605296 3.537512 3.593820 3.933389 14 H 2.542549 3.081862 3.948869 4.427422 4.838938 15 H 2.572754 3.482047 4.339376 4.163967 4.380793 16 C 3.479352 1.568280 2.201053 3.170077 3.142936 17 H 3.925101 2.122658 2.543557 3.049537 2.725920 18 H 4.270548 2.219402 2.505444 4.185090 4.074099 19 C 3.461716 4.394437 5.145406 2.303056 2.853012 20 C 4.696367 3.730276 4.083900 1.495982 1.822239 21 O 5.847749 4.309354 4.380434 2.474848 2.474852 22 O 3.685308 5.421369 6.241808 3.507811 4.011548 23 O 4.540221 4.736300 5.293981 2.375461 2.872827 11 12 13 14 15 11 C 0.000000 12 H 1.076544 0.000000 13 C 3.054879 3.097884 0.000000 14 H 4.020987 4.164393 1.080479 0.000000 15 H 3.330568 3.089403 1.079097 1.759108 0.000000 16 C 3.106825 2.982663 1.584079 2.210977 2.194871 17 H 2.853668 2.391408 2.213966 3.070834 2.410231 18 H 4.184646 3.991547 2.162650 2.366593 2.649929 19 C 1.524428 2.125375 4.378089 5.287414 4.534086 20 C 2.366549 3.010307 5.053687 5.884773 5.558399 21 O 3.550170 4.077334 6.053115 6.838137 6.618818 22 O 2.476674 2.807860 4.881614 5.758543 4.819182 23 O 2.443684 3.116892 5.402336 6.264263 5.735221 16 17 18 19 20 16 C 0.000000 17 H 1.080291 0.000000 18 H 1.079907 1.767521 0.000000 19 C 4.624728 4.332633 5.702072 0.000000 20 C 4.639832 4.405383 5.633318 2.331926 0.000000 21 O 5.415321 5.172248 6.314411 3.525880 1.245089 22 O 5.407701 5.091923 6.456399 1.246759 3.533330 23 O 5.369339 5.097509 6.433227 1.462246 1.474019 21 22 23 21 O 0.000000 22 O 4.678683 0.000000 23 O 2.413377 2.391642 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 1.849415 -0.002288 1.521003 2 1 0 1.960989 -0.157429 2.579899 3 6 0 2.148030 1.230385 0.958091 4 1 0 2.604985 2.044804 1.491434 5 6 0 1.377890 -1.158210 0.599921 6 1 0 1.243030 -2.053887 1.182300 7 6 0 1.727469 1.288489 -0.445806 8 1 0 1.851479 2.238931 -0.936128 9 6 0 -0.565513 0.697811 -0.227472 10 1 0 -0.628014 1.074050 -1.238106 11 6 0 -0.530636 -0.661192 -0.493762 12 1 0 -0.410545 -0.925978 -1.530301 13 6 0 2.474489 -1.207399 -0.437476 14 1 0 3.401886 -1.237064 0.116140 15 1 0 2.431366 -2.058417 -1.099563 16 6 0 2.368776 0.127865 -1.283170 17 1 0 1.711905 -0.002218 -2.130890 18 1 0 3.365220 0.365163 -1.625206 19 6 0 -1.883481 -1.179325 -0.019179 20 6 0 -1.975095 1.150793 -0.013346 21 8 0 -2.446360 2.300579 -0.091748 22 8 0 -2.243034 -2.372095 0.030086 23 8 0 -2.745652 -0.054676 0.341362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374130 0.6070979 0.4824388 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 445.2244059712 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003776 0.002282 -0.004369 Ang= -0.71 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) = 0.170500996797 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0037 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 0.053377103 -0.017114021 -0.004612604 2 1 -0.011016011 -0.006936313 -0.007104019 3 6 0.044358240 -0.057127537 -0.024025292 4 1 -0.003365653 0.012811339 -0.004355382 5 6 -0.027184076 0.067369530 0.007552878 6 1 0.005119781 -0.016549555 -0.016077462 7 6 -0.050411343 -0.030630593 0.033599222 8 1 0.016836616 0.014131652 -0.014934693 9 6 0.052144472 0.058292831 0.025887519 10 1 0.025027354 0.039786582 0.044226016 11 6 -0.059817665 -0.051065128 -0.010866417 12 1 0.002206611 -0.021471787 0.028447086 13 6 0.041409544 0.045206879 -0.040227254 14 1 -0.018255764 0.001409422 0.023385024 15 1 0.014689992 -0.020578334 0.001825815 16 6 -0.040766211 -0.007892421 -0.060885525 17 1 0.024816947 -0.010597047 -0.004554794 18 1 -0.002360835 0.015136075 0.020977865 19 6 -0.018726487 -0.028898963 -0.011976036 20 6 -0.054131943 0.015495159 -0.034696247 21 8 -0.011709663 -0.064916426 0.003389298 22 8 0.001336116 0.066491180 -0.005642346 23 8 0.016422875 -0.002352523 0.050667347 ------------------------------------------------------------------- Cartesian Forces: Max 0.067369530 RMS 0.031906823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062990888 RMS 0.017311586 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 --- -0.06395 -0.01408 0.00217 0.00305 0.00452 Eigenvalues --- 0.00726 0.00964 0.01040 0.01480 0.01582 Eigenvalues --- 0.01830 0.02010 0.02549 0.02587 0.02879 Eigenvalues --- 0.02961 0.03173 0.03471 0.03613 0.03684 Eigenvalues --- 0.03889 0.03941 0.04276 0.04468 0.05296 Eigenvalues --- 0.05821 0.06183 0.06454 0.06722 0.06875 Eigenvalues --- 0.06906 0.08024 0.08759 0.09465 0.09741 Eigenvalues --- 0.11009 0.13629 0.14254 0.15054 0.15588 Eigenvalues --- 0.18651 0.20171 0.22694 0.24120 0.26698 Eigenvalues --- 0.31277 0.34178 0.36993 0.38210 0.39751 Eigenvalues --- 0.39807 0.39964 0.40463 0.40482 0.41131 Eigenvalues --- 0.41283 0.42399 0.43913 0.45630 0.56515 Eigenvalues --- 0.63895 0.93094 0.94022 Eigenvectors required to have negative eigenvalues: R10 R7 R3 D56 D58 1 -0.65514 -0.54555 0.14978 0.13361 0.12417 A19 R5 D65 D35 D25 1 0.11134 0.10044 -0.08846 0.08556 0.08239 RFO step: Lambda0=1.685550345D-02 Lambda=-1.37651505D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.04688544 RMS(Int)= 0.00145442 Iteration 2 RMS(Cart)= 0.00140382 RMS(Int)= 0.00058846 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00058846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.01303 0.00000 0.01027 0.01027 2.04361 R2 2.62225 -0.01671 0.00000 0.00781 0.00782 2.63007 R3 2.93175 -0.05980 0.00000 -0.07456 -0.07485 2.85689 R4 2.03226 0.01138 0.00000 0.00958 0.00958 2.04184 R5 2.77164 -0.03948 0.00000 -0.04802 -0.04768 2.72396 R6 2.03494 0.01531 0.00000 0.01198 0.01198 2.04692 R7 4.26159 -0.06240 0.00000 -0.13141 -0.13153 4.13006 R8 2.85414 -0.00972 0.00000 0.00065 0.00064 2.85478 R9 2.03454 0.01605 0.00000 0.01143 0.01143 2.04597 R10 4.49355 -0.05284 0.00000 0.14829 0.14834 4.64189 R11 2.96362 -0.03528 0.00000 -0.04367 -0.04354 2.92008 R12 2.04129 0.04679 0.00000 0.01584 0.01584 2.05713 R13 2.61781 0.04672 0.00000 0.01579 0.01544 2.63325 R14 2.82700 -0.00477 0.00000 -0.00739 -0.00729 2.81971 R15 2.03437 0.02116 0.00000 0.01126 0.01126 2.04563 R16 2.88075 -0.01373 0.00000 -0.00161 -0.00166 2.87909 R17 2.04181 0.02881 0.00000 0.01817 0.01817 2.05998 R18 2.03920 0.02507 0.00000 0.01574 0.01574 2.05494 R19 2.99348 -0.02291 0.00000 -0.02464 -0.02466 2.96882 R20 2.04145 0.02668 0.00000 0.01794 0.01794 2.05939 R21 2.04073 0.02420 0.00000 0.01752 0.01752 2.05825 R22 2.35603 -0.06299 0.00000 -0.01671 -0.01671 2.33933 R23 2.76324 -0.04647 0.00000 -0.05015 -0.05001 2.71323 R24 2.35288 -0.06239 0.00000 -0.01862 -0.01862 2.33425 R25 2.78549 -0.03895 0.00000 -0.02341 -0.02332 2.76217 A1 2.10016 0.00607 0.00000 -0.00124 -0.00101 2.09915 A2 2.10407 -0.00723 0.00000 0.00140 0.00163 2.10571 A3 2.07880 0.00112 0.00000 -0.00012 -0.00059 2.07821 A4 2.16879 -0.00340 0.00000 -0.01084 -0.01093 2.15786 A5 1.94098 0.01272 0.00000 0.01772 0.01788 1.95885 A6 2.17310 -0.00933 0.00000 -0.00705 -0.00714 2.16596 A7 1.91421 0.00038 0.00000 0.00517 0.00536 1.91957 A8 1.96161 0.00246 0.00000 0.00004 -0.00020 1.96141 A9 1.78379 0.00915 0.00000 0.02182 0.02136 1.80515 A10 1.91730 -0.00555 0.00000 -0.01237 -0.01256 1.90474 A11 2.02118 0.01258 0.00000 0.00245 0.00212 2.02330 A12 1.86349 -0.01814 0.00000 -0.01529 -0.01471 1.84878 A13 2.02402 0.00960 0.00000 0.02117 0.01958 2.04360 A14 1.75054 -0.01219 0.00000 -0.04963 -0.04873 1.70181 A15 1.94390 0.00552 0.00000 0.03091 0.02973 1.97363 A16 1.95215 -0.00831 0.00000 -0.00990 -0.00964 1.94251 A17 1.94234 0.00460 0.00000 0.01686 0.01608 1.95842 A18 1.83331 -0.00236 0.00000 -0.02066 -0.02071 1.81261 A19 1.45390 -0.01558 0.00000 -0.06364 -0.06134 1.39256 A20 1.77395 -0.00862 0.00000 -0.06049 -0.06002 1.71394 A21 2.58022 0.03048 0.00000 0.07847 0.07817 2.65840 A22 1.73484 0.01899 0.00000 0.04289 0.04116 1.77600 A23 1.54472 0.02249 0.00000 0.05285 0.05487 1.59960 A24 1.92654 -0.02070 0.00000 -0.01798 -0.01813 1.90842 A25 1.71560 -0.00014 0.00000 0.04436 0.04477 1.76037 A26 1.89477 -0.00745 0.00000 -0.04507 -0.04545 1.84933 A27 2.12369 -0.00366 0.00000 -0.01990 -0.02088 2.10281 A28 2.01439 0.00531 0.00000 0.01138 0.01169 2.02608 A29 1.82477 -0.00205 0.00000 -0.00007 0.00015 1.82491 A30 1.89141 0.00809 0.00000 0.01513 0.01460 1.90601 A31 1.84642 0.00064 0.00000 0.00239 0.00240 1.84883 A32 2.00215 -0.00104 0.00000 -0.00676 -0.00664 1.99551 A33 1.86585 0.00457 0.00000 0.01287 0.01264 1.87849 A34 1.90395 0.00067 0.00000 -0.00117 -0.00121 1.90273 A35 1.93261 -0.00817 0.00000 -0.01021 -0.01030 1.92231 A36 1.91191 0.00279 0.00000 0.00247 0.00267 1.91458 A37 1.94556 0.00153 0.00000 -0.00109 -0.00138 1.94418 A38 1.83326 0.00168 0.00000 0.00925 0.00923 1.84248 A39 1.96472 -0.00467 0.00000 -0.01056 -0.01039 1.95433 A40 1.93694 0.00234 0.00000 0.00365 0.00373 1.94066 A41 1.86789 -0.00153 0.00000 0.00193 0.00194 1.86983 A42 1.91662 0.00079 0.00000 -0.00320 -0.00321 1.91341 A43 2.20607 0.02658 0.00000 0.02158 0.02168 2.22775 A44 1.91623 -0.00164 0.00000 0.00217 0.00196 1.91818 A45 2.16040 -0.02493 0.00000 -0.02396 -0.02385 2.13656 A46 2.24881 0.02339 0.00000 0.02873 0.02867 2.27748 A47 1.85394 0.00398 0.00000 0.00898 0.00908 1.86303 A48 2.18035 -0.02731 0.00000 -0.03767 -0.03773 2.14263 A49 1.83530 0.02540 0.00000 0.01149 0.01145 1.84676 D1 0.13117 -0.00181 0.00000 -0.01676 -0.01667 0.11450 D2 -2.98425 -0.00170 0.00000 -0.00971 -0.00966 -2.99391 D3 -2.99144 0.00040 0.00000 -0.01902 -0.01893 -3.01037 D4 0.17633 0.00051 0.00000 -0.01197 -0.01192 0.16441 D5 -0.03644 0.00577 0.00000 -0.01655 -0.01643 -0.05288 D6 2.10171 0.00063 0.00000 -0.02867 -0.02883 2.07289 D7 -2.18999 -0.01438 0.00000 -0.03444 -0.03426 -2.22425 D8 3.08612 0.00371 0.00000 -0.01432 -0.01420 3.07192 D9 -1.05891 -0.00144 0.00000 -0.02644 -0.02659 -1.08550 D10 0.93257 -0.01645 0.00000 -0.03220 -0.03202 0.90055 D11 3.05971 -0.00759 0.00000 -0.03005 -0.03029 3.02942 D12 0.95461 0.00596 0.00000 0.00487 0.00462 0.95922 D13 -0.97844 0.01268 0.00000 0.04176 0.04251 -0.93593 D14 -0.05563 -0.00758 0.00000 -0.02291 -0.02318 -0.07881 D15 -2.16073 0.00597 0.00000 0.01201 0.01173 -2.14900 D16 2.18941 0.01268 0.00000 0.04890 0.04962 2.23903 D17 0.22244 0.00341 0.00000 -0.01338 -0.01326 0.20918 D18 2.32435 0.00654 0.00000 0.00388 0.00313 2.32747 D19 -1.74720 0.00760 0.00000 -0.03740 -0.03685 -1.78405 D20 2.35885 0.00162 0.00000 -0.01560 -0.01548 2.34337 D21 -1.82243 0.00475 0.00000 0.00167 0.00090 -1.82152 D22 0.38921 0.00581 0.00000 -0.03961 -0.03907 0.35014 D23 -1.71978 0.00153 0.00000 -0.03071 -0.03020 -1.74997 D24 0.38213 0.00466 0.00000 -0.01344 -0.01381 0.36832 D25 2.59377 0.00572 0.00000 -0.05472 -0.05379 2.53999 D26 0.87599 0.00520 0.00000 0.01407 0.01429 0.89029 D27 2.97535 0.00587 0.00000 0.01025 0.01050 2.98585 D28 -1.18457 0.01208 0.00000 0.01843 0.01883 -1.16574 D29 -1.20370 -0.00795 0.00000 -0.00825 -0.00820 -1.21190 D30 0.89565 -0.00728 0.00000 -0.01207 -0.01199 0.88366 D31 3.01892 -0.00107 0.00000 -0.00389 -0.00366 3.01525 D32 2.93861 0.00476 0.00000 0.01788 0.01768 2.95629 D33 -1.24522 0.00543 0.00000 0.01406 0.01389 -1.23132 D34 0.87804 0.01165 0.00000 0.02225 0.02222 0.90026 D35 2.89152 -0.00388 0.00000 -0.02414 -0.02623 2.86530 D36 -1.67668 0.01337 0.00000 0.01302 0.01384 -1.66283 D37 1.55902 -0.00624 0.00000 0.01879 0.01966 1.57868 D38 0.73555 -0.00386 0.00000 -0.01451 -0.01668 0.71887 D39 2.45054 0.01339 0.00000 0.02265 0.02339 2.47393 D40 -0.59695 -0.00623 0.00000 0.02842 0.02921 -0.56774 D41 -1.37366 -0.00335 0.00000 -0.01648 -0.01810 -1.39176 D42 0.34132 0.01389 0.00000 0.02068 0.02197 0.36329 D43 -2.70617 -0.00572 0.00000 0.02644 0.02779 -2.67837 D44 0.63632 -0.02016 0.00000 -0.05124 -0.05142 0.58489 D45 2.73538 -0.01549 0.00000 -0.04178 -0.04199 2.69339 D46 -1.46289 -0.01602 0.00000 -0.04557 -0.04577 -1.50866 D47 2.92417 0.00172 0.00000 0.01888 0.01911 2.94328 D48 -1.25995 0.00639 0.00000 0.02834 0.02854 -1.23141 D49 0.82497 0.00586 0.00000 0.02454 0.02476 0.84973 D50 -1.24335 -0.00724 0.00000 0.00344 0.00336 -1.23999 D51 0.85571 -0.00257 0.00000 0.01289 0.01279 0.86850 D52 2.94063 -0.00310 0.00000 0.00910 0.00901 2.94964 D53 0.69252 0.00193 0.00000 0.00807 0.00804 0.70057 D54 -1.31775 0.00870 0.00000 0.03019 0.02983 -1.28792 D55 2.88962 -0.00289 0.00000 0.00511 0.00478 2.89440 D56 2.17661 -0.01177 0.00000 -0.05830 -0.05882 2.11779 D57 0.16633 -0.00500 0.00000 -0.03618 -0.03703 0.12930 D58 -1.90948 -0.01659 0.00000 -0.06126 -0.06208 -1.97157 D59 -2.50246 0.01604 0.00000 0.01183 0.01229 -2.49017 D60 1.77045 0.02281 0.00000 0.03395 0.03408 1.80453 D61 -0.30537 0.01121 0.00000 0.00888 0.00903 -0.29634 D62 0.25522 0.00780 0.00000 -0.01985 -0.01920 0.23602 D63 -2.87311 0.00342 0.00000 -0.02179 -0.02168 -2.89479 D64 -1.05190 0.01462 0.00000 0.05156 0.05009 -1.00180 D65 2.10295 0.01024 0.00000 0.04962 0.04762 2.15057 D66 -2.78803 -0.01329 0.00000 -0.01325 -0.01270 -2.80073 D67 0.36682 -0.01767 0.00000 -0.01520 -0.01518 0.35164 D68 -1.12139 -0.00277 0.00000 0.04304 0.04299 -1.07840 D69 2.05269 -0.00244 0.00000 0.05062 0.05018 2.10288 D70 -3.03418 0.00075 0.00000 -0.00362 -0.00352 -3.03770 D71 0.13991 0.00108 0.00000 0.00397 0.00367 0.14357 D72 1.09175 -0.00865 0.00000 -0.02506 -0.02547 1.06628 D73 -2.01735 -0.00832 0.00000 -0.01747 -0.01828 -2.03563 D74 0.46912 -0.00116 0.00000 0.01041 0.01013 0.47925 D75 -1.56780 -0.00569 0.00000 -0.00271 -0.00288 -1.57069 D76 2.62438 -0.00704 0.00000 -0.00211 -0.00233 2.62206 D77 -1.53420 -0.00030 0.00000 0.00561 0.00558 -1.52862 D78 2.71207 -0.00483 0.00000 -0.00752 -0.00744 2.70463 D79 0.62107 -0.00619 0.00000 -0.00691 -0.00688 0.61419 D80 2.64835 0.00223 0.00000 0.01193 0.01186 2.66021 D81 0.61143 -0.00230 0.00000 -0.00119 -0.00116 0.61028 D82 -1.47957 -0.00365 0.00000 -0.00059 -0.00060 -1.48016 D83 0.07972 -0.00838 0.00000 -0.01087 -0.01066 0.06906 D84 -3.03041 -0.00920 0.00000 -0.00452 -0.00491 -3.03531 D85 -0.25512 0.00876 0.00000 0.01089 0.01094 -0.24418 D86 2.89906 0.00413 0.00000 0.00841 0.00810 2.90716 Item Value Threshold Converged? Maximum Force 0.062991 0.000450 NO RMS Force 0.017312 0.000300 NO Maximum Displacement 0.206438 0.001800 NO RMS Displacement 0.047117 0.001200 NO Predicted change in Energy=-3.932851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412177 1.259938 1.460073 2 1 0 -3.445323 1.170203 1.153383 3 6 0 -1.926240 2.471595 1.942549 4 1 0 -2.549686 3.333299 2.132933 5 6 0 -1.482071 0.070033 1.392448 6 1 0 -2.026315 -0.807037 1.064067 7 6 0 -0.495284 2.455366 2.115464 8 1 0 -0.020613 3.390326 2.385164 9 6 0 0.096656 1.781316 -0.171254 10 1 0 1.062252 2.140787 0.180064 11 6 0 0.207340 0.409706 0.048178 12 1 0 1.087271 0.083456 0.587711 13 6 0 -0.897587 0.002123 2.783825 14 1 0 -1.746982 0.026150 3.466653 15 1 0 -0.310367 -0.891843 2.980022 16 6 0 -0.003764 1.277993 2.987226 17 1 0 1.024020 1.092691 2.675860 18 1 0 -0.026500 1.519749 4.048994 19 6 0 0.219709 -0.201651 -1.347277 20 6 0 0.450710 2.085278 -1.588537 21 8 0 0.793245 3.146533 -2.119775 22 8 0 0.202476 -1.402701 -1.646647 23 8 0 0.309380 0.836544 -2.334988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081434 0.000000 3 C 1.391772 2.150352 0.000000 4 H 2.184142 2.537847 1.080494 0.000000 5 C 1.511802 2.263158 2.503477 3.512410 0.000000 6 H 2.139649 2.435373 3.395758 4.307990 1.083184 7 C 2.352247 3.358567 1.441457 2.234198 2.680730 8 H 3.333755 4.263199 2.161339 2.542259 3.761076 9 C 3.037648 3.830631 3.006120 3.836803 2.804644 10 H 3.806045 4.712495 3.485236 4.275731 3.497352 11 C 3.094869 3.891244 3.520254 4.527117 2.185531 12 H 3.793582 4.695254 4.076768 5.116312 2.692452 13 C 2.372426 3.242485 2.804311 3.774895 1.510683 14 H 2.447669 3.089407 2.887079 3.655185 2.091514 15 H 3.370165 4.173319 3.872997 4.856329 2.195105 16 C 2.851838 3.901144 2.492377 3.381689 2.487544 17 H 3.648776 4.722178 3.338136 4.252819 2.995575 18 H 3.530081 4.493895 2.992011 3.650578 3.358214 19 C 4.116342 4.644108 4.751241 5.681309 3.236658 20 C 4.262784 4.851243 4.274073 4.940574 4.084498 21 O 5.162294 5.708318 4.934938 5.412540 5.193998 22 O 4.855694 5.269387 5.694201 6.655022 3.773955 23 O 4.689203 5.135937 5.095950 5.862624 4.206021 6 7 8 9 10 6 H 0.000000 7 C 3.754033 0.000000 8 H 4.835907 1.082682 0.000000 9 C 3.568276 2.456382 3.022902 0.000000 10 H 4.360089 2.504126 2.756159 1.088586 0.000000 11 C 2.738924 2.992001 3.794412 1.393454 1.935177 12 H 3.273272 3.234883 3.923472 2.107149 2.097478 13 C 2.210505 2.574288 3.522490 3.589782 3.898002 14 H 2.558251 3.048533 3.932893 4.440042 4.813019 15 H 2.573432 3.462003 4.332988 4.152347 4.349792 16 C 3.483763 1.545240 2.196523 3.199909 3.124254 17 H 3.938450 2.116415 2.540648 3.072502 2.707206 18 H 4.280535 2.198562 2.503482 4.230139 4.066901 19 C 3.350476 4.422841 5.185669 2.308750 2.920559 20 C 4.640846 3.840767 4.208990 1.492126 1.872169 21 O 5.806675 4.480542 4.584351 2.479070 2.524510 22 O 3.559535 5.433693 6.267246 3.510833 4.078284 23 O 4.439640 4.803601 5.376851 2.370567 2.931442 11 12 13 14 15 11 C 0.000000 12 H 1.082503 0.000000 13 C 2.978380 2.961282 0.000000 14 H 3.956319 4.040369 1.090094 0.000000 15 H 3.249270 2.937304 1.087426 1.772959 0.000000 16 C 3.071887 2.893951 1.571030 2.199038 2.191403 17 H 2.835163 2.320113 2.212141 3.072672 2.410700 18 H 4.158533 3.909463 2.159313 2.351599 2.653122 19 C 1.523550 2.139656 4.284375 5.205160 4.413939 20 C 2.354912 3.024659 5.027424 5.884285 5.505835 21 O 3.540272 4.098703 6.065601 6.884600 6.598057 22 O 2.481386 2.825576 4.776269 5.655779 4.682953 23 O 2.423238 3.116797 5.324967 6.208414 5.623232 16 17 18 19 20 16 C 0.000000 17 H 1.089783 0.000000 18 H 1.089180 1.780861 0.000000 19 C 4.585543 4.302077 5.669530 0.000000 20 C 4.668604 4.415767 5.685886 2.311193 0.000000 21 O 5.496192 5.222034 6.432115 3.483680 1.235234 22 O 5.357372 5.058259 6.405737 1.237919 3.497285 23 O 5.349664 5.068029 6.429215 1.435780 1.461677 21 22 23 21 O 0.000000 22 O 4.611766 0.000000 23 O 2.369913 2.345093 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 1.803010 -0.017790 1.516275 2 1 0 1.875440 -0.178416 2.583258 3 6 0 2.153179 1.211917 0.966517 4 1 0 2.601076 2.015254 1.533530 5 6 0 1.342513 -1.128033 0.599297 6 1 0 1.176371 -2.033986 1.169326 7 6 0 1.809404 1.302613 -0.430405 8 1 0 1.948643 2.262691 -0.911095 9 6 0 -0.574416 0.752240 -0.210631 10 1 0 -0.565595 1.174854 -1.213796 11 6 0 -0.488617 -0.612854 -0.476852 12 1 0 -0.313877 -0.886354 -1.509556 13 6 0 2.432106 -1.195184 -0.444945 14 1 0 3.370639 -1.260332 0.105704 15 1 0 2.356160 -2.046140 -1.117702 16 6 0 2.381612 0.139689 -1.271806 17 1 0 1.717732 0.046042 -2.130946 18 1 0 3.395450 0.344101 -1.613364 19 6 0 -1.832064 -1.175441 -0.029804 20 6 0 -2.005193 1.129227 -0.017764 21 8 0 -2.560088 2.230911 -0.082474 22 8 0 -2.175781 -2.363708 0.018390 23 8 0 -2.725536 -0.101705 0.302253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634641 0.6083365 0.4860291 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 446.7353364035 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004223 0.002862 -0.004189 Ang= -0.76 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) = 0.131594396382 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0028 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 0.039685814 -0.014533124 -0.004403745 2 1 -0.008118944 -0.004376621 -0.007538726 3 6 0.035767424 -0.043482357 -0.020347095 4 1 -0.002397149 0.010755684 -0.005865810 5 6 -0.024935129 0.051726791 0.007230195 6 1 0.007239212 -0.014269601 -0.013680944 7 6 -0.044005021 -0.019812517 0.036964506 8 1 0.014355420 0.011275102 -0.014279952 9 6 0.063934974 0.038019983 0.018006137 10 1 0.011377550 0.036589699 0.038605260 11 6 -0.049457840 -0.037126990 -0.009347725 12 1 -0.002471886 -0.017830410 0.025362823 13 6 0.035816067 0.036161305 -0.031052359 14 1 -0.013106503 -0.000618598 0.018919661 15 1 0.011235709 -0.015774101 0.000104218 16 6 -0.029916667 -0.007805096 -0.052372750 17 1 0.019360691 -0.008708195 -0.002576959 18 1 -0.001301102 0.012235301 0.016378263 19 6 -0.018315475 -0.021426806 -0.004958077 20 6 -0.052557247 0.007676952 -0.027337778 21 8 -0.007883760 -0.045360047 0.003193656 22 8 0.001978719 0.045954051 -0.006815984 23 8 0.013715142 0.000729594 0.035813185 ------------------------------------------------------------------- Cartesian Forces: Max 0.063934974 RMS 0.025986212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054068070 RMS 0.013607236 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 --- -0.06603 -0.01474 0.00258 0.00306 0.00463 Eigenvalues --- 0.00726 0.00964 0.01047 0.01479 0.01580 Eigenvalues --- 0.01868 0.02009 0.02547 0.02599 0.02879 Eigenvalues --- 0.02956 0.03168 0.03467 0.03606 0.03677 Eigenvalues --- 0.03886 0.03925 0.04260 0.04464 0.05267 Eigenvalues --- 0.05793 0.06163 0.06470 0.06719 0.06870 Eigenvalues --- 0.06940 0.08058 0.08845 0.09434 0.09740 Eigenvalues --- 0.11007 0.13607 0.14237 0.15022 0.15581 Eigenvalues --- 0.18752 0.20651 0.22803 0.24118 0.26800 Eigenvalues --- 0.31313 0.34171 0.37033 0.38232 0.39750 Eigenvalues --- 0.39806 0.39964 0.40461 0.40482 0.41147 Eigenvalues --- 0.41297 0.42389 0.43909 0.45617 0.56546 Eigenvalues --- 0.63901 0.93099 0.94188 Eigenvectors required to have negative eigenvalues: R10 R7 D56 R3 D58 1 0.66430 0.52302 -0.13889 -0.13528 -0.13054 A19 R5 D35 D65 D25 1 -0.11022 -0.09781 -0.09460 0.08802 -0.08699 RFO step: Lambda0=9.247773186D-03 Lambda=-1.06612801D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04994847 RMS(Int)= 0.00154546 Iteration 2 RMS(Cart)= 0.00148142 RMS(Int)= 0.00063162 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00063162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04361 0.01026 0.00000 0.00874 0.00874 2.05236 R2 2.63007 -0.00985 0.00000 0.00803 0.00796 2.63803 R3 2.85689 -0.04529 0.00000 -0.04571 -0.04596 2.81094 R4 2.04184 0.00893 0.00000 0.00875 0.00875 2.05058 R5 2.72396 -0.02840 0.00000 -0.03646 -0.03623 2.68773 R6 2.04692 0.01206 0.00000 0.01074 0.01074 2.05766 R7 4.13006 -0.05407 0.00000 -0.17327 -0.17334 3.95672 R8 2.85478 -0.00620 0.00000 0.00038 0.00028 2.85506 R9 2.04597 0.01247 0.00000 0.01002 0.01002 2.05599 R10 4.64189 -0.04049 0.00000 0.12775 0.12789 4.76978 R11 2.92008 -0.02611 0.00000 -0.03322 -0.03302 2.88706 R12 2.05713 0.03463 0.00000 0.01262 0.01262 2.06975 R13 2.63325 0.03633 0.00000 0.01725 0.01678 2.65003 R14 2.81971 -0.00337 0.00000 -0.00853 -0.00838 2.81132 R15 2.04563 0.01601 0.00000 0.01049 0.01049 2.05612 R16 2.87909 -0.01053 0.00000 -0.00365 -0.00375 2.87535 R17 2.05998 0.02205 0.00000 0.01653 0.01653 2.07651 R18 2.05494 0.01905 0.00000 0.01426 0.01426 2.06919 R19 2.96882 -0.01694 0.00000 -0.02157 -0.02165 2.94717 R20 2.05939 0.02048 0.00000 0.01613 0.01613 2.07552 R21 2.05825 0.01871 0.00000 0.01613 0.01613 2.07438 R22 2.33933 -0.04296 0.00000 -0.01153 -0.01153 2.32780 R23 2.71323 -0.03311 0.00000 -0.02662 -0.02644 2.68679 R24 2.33425 -0.04253 0.00000 -0.01148 -0.01148 2.32278 R25 2.76217 -0.02895 0.00000 -0.02085 -0.02070 2.74147 A1 2.09915 0.00482 0.00000 0.00197 0.00218 2.10133 A2 2.10571 -0.00467 0.00000 0.00135 0.00155 2.10726 A3 2.07821 -0.00017 0.00000 -0.00324 -0.00367 2.07454 A4 2.15786 -0.00322 0.00000 -0.01070 -0.01073 2.14714 A5 1.95885 0.01078 0.00000 0.01873 0.01876 1.97761 A6 2.16596 -0.00756 0.00000 -0.00827 -0.00830 2.15766 A7 1.91957 0.00106 0.00000 0.00778 0.00792 1.92749 A8 1.96141 0.00127 0.00000 -0.00295 -0.00328 1.95814 A9 1.80515 0.00941 0.00000 0.02139 0.02091 1.82606 A10 1.90474 -0.00483 0.00000 -0.01238 -0.01255 1.89218 A11 2.02330 0.01002 0.00000 0.00266 0.00229 2.02559 A12 1.84878 -0.01665 0.00000 -0.01586 -0.01513 1.83365 A13 2.04360 0.00711 0.00000 0.01832 0.01671 2.06032 A14 1.70181 -0.01101 0.00000 -0.05079 -0.04974 1.65207 A15 1.97363 0.00568 0.00000 0.03041 0.02902 2.00264 A16 1.94251 -0.00684 0.00000 -0.00704 -0.00679 1.93572 A17 1.95842 0.00435 0.00000 0.01655 0.01568 1.97410 A18 1.81261 -0.00373 0.00000 -0.02464 -0.02470 1.78791 A19 1.39256 -0.01410 0.00000 -0.06204 -0.05929 1.33327 A20 1.71394 -0.00742 0.00000 -0.06065 -0.05996 1.65398 A21 2.65840 0.02419 0.00000 0.07437 0.07396 2.73236 A22 1.77600 0.01680 0.00000 0.04401 0.04206 1.81806 A23 1.59960 0.02076 0.00000 0.05595 0.05769 1.65729 A24 1.90842 -0.01580 0.00000 -0.01372 -0.01395 1.89447 A25 1.76037 0.00167 0.00000 0.05364 0.05416 1.81453 A26 1.84933 -0.00807 0.00000 -0.04846 -0.04882 1.80050 A27 2.10281 -0.00417 0.00000 -0.02811 -0.02946 2.07335 A28 2.02608 0.00446 0.00000 0.01017 0.01051 2.03659 A29 1.82491 -0.00116 0.00000 0.00137 0.00181 1.82673 A30 1.90601 0.00737 0.00000 0.01544 0.01464 1.92065 A31 1.84883 0.00045 0.00000 0.00241 0.00240 1.85123 A32 1.99551 -0.00111 0.00000 -0.00775 -0.00757 1.98794 A33 1.87849 0.00424 0.00000 0.01337 0.01306 1.89155 A34 1.90273 0.00035 0.00000 -0.00150 -0.00156 1.90118 A35 1.92231 -0.00664 0.00000 -0.00926 -0.00930 1.91300 A36 1.91458 0.00228 0.00000 0.00238 0.00258 1.91716 A37 1.94418 0.00110 0.00000 0.00013 -0.00001 1.94418 A38 1.84248 0.00188 0.00000 0.01005 0.00996 1.85244 A39 1.95433 -0.00401 0.00000 -0.01193 -0.01176 1.94257 A40 1.94066 0.00173 0.00000 0.00186 0.00188 1.94254 A41 1.86983 -0.00088 0.00000 0.00404 0.00403 1.87386 A42 1.91341 0.00021 0.00000 -0.00443 -0.00442 1.90899 A43 2.22775 0.02150 0.00000 0.02169 0.02184 2.24959 A44 1.91818 -0.00186 0.00000 -0.00111 -0.00143 1.91675 A45 2.13656 -0.01964 0.00000 -0.02080 -0.02062 2.11594 A46 2.27748 0.01901 0.00000 0.02563 0.02557 2.30305 A47 1.86303 0.00344 0.00000 0.00981 0.00994 1.87296 A48 2.14263 -0.02241 0.00000 -0.03543 -0.03549 2.10714 A49 1.84676 0.01940 0.00000 0.00855 0.00852 1.85527 D1 0.11450 -0.00175 0.00000 -0.01744 -0.01733 0.09717 D2 -2.99391 -0.00124 0.00000 -0.00957 -0.00949 -3.00341 D3 -3.01037 -0.00043 0.00000 -0.02277 -0.02270 -3.03307 D4 0.16441 0.00008 0.00000 -0.01490 -0.01487 0.14954 D5 -0.05288 0.00436 0.00000 -0.01581 -0.01563 -0.06851 D6 2.07289 -0.00020 0.00000 -0.02814 -0.02832 2.04457 D7 -2.22425 -0.01386 0.00000 -0.03609 -0.03589 -2.26015 D8 3.07192 0.00313 0.00000 -0.01044 -0.01023 3.06169 D9 -1.08550 -0.00143 0.00000 -0.02278 -0.02292 -1.10842 D10 0.90055 -0.01509 0.00000 -0.03073 -0.03050 0.87005 D11 3.02942 -0.00734 0.00000 -0.03029 -0.03041 2.99901 D12 0.95922 0.00503 0.00000 0.00357 0.00322 0.96245 D13 -0.93593 0.01306 0.00000 0.04773 0.04846 -0.88747 D14 -0.07881 -0.00692 0.00000 -0.02232 -0.02247 -0.10128 D15 -2.14900 0.00545 0.00000 0.01153 0.01116 -2.13784 D16 2.23903 0.01348 0.00000 0.05570 0.05640 2.29543 D17 0.20918 0.00332 0.00000 -0.01359 -0.01340 0.19578 D18 2.32747 0.00581 0.00000 0.00264 0.00177 2.32925 D19 -1.78405 0.00553 0.00000 -0.04119 -0.04027 -1.82432 D20 2.34337 0.00211 0.00000 -0.01442 -0.01431 2.32906 D21 -1.82152 0.00461 0.00000 0.00181 0.00086 -1.82066 D22 0.35014 0.00433 0.00000 -0.04202 -0.04118 0.30896 D23 -1.74997 0.00094 0.00000 -0.02856 -0.02803 -1.77800 D24 0.36832 0.00343 0.00000 -0.01233 -0.01286 0.35546 D25 2.53999 0.00315 0.00000 -0.05617 -0.05491 2.48508 D26 0.89029 0.00587 0.00000 0.01785 0.01806 0.90835 D27 2.98585 0.00595 0.00000 0.01305 0.01330 2.99916 D28 -1.16574 0.01125 0.00000 0.02080 0.02117 -1.14457 D29 -1.21190 -0.00773 0.00000 -0.00840 -0.00833 -1.22023 D30 0.88366 -0.00764 0.00000 -0.01320 -0.01308 0.87058 D31 3.01525 -0.00235 0.00000 -0.00546 -0.00522 3.01003 D32 2.95629 0.00448 0.00000 0.01749 0.01722 2.97352 D33 -1.23132 0.00457 0.00000 0.01269 0.01247 -1.21886 D34 0.90026 0.00986 0.00000 0.02043 0.02033 0.92059 D35 2.86530 -0.00536 0.00000 -0.03107 -0.03313 2.83217 D36 -1.66283 0.01138 0.00000 0.01640 0.01727 -1.64556 D37 1.57868 -0.00589 0.00000 0.02330 0.02409 1.60278 D38 0.71887 -0.00467 0.00000 -0.02128 -0.02335 0.69552 D39 2.47393 0.01207 0.00000 0.02619 0.02705 2.50098 D40 -0.56774 -0.00520 0.00000 0.03309 0.03387 -0.53387 D41 -1.39176 -0.00405 0.00000 -0.02252 -0.02393 -1.41570 D42 0.36329 0.01269 0.00000 0.02495 0.02647 0.38976 D43 -2.67837 -0.00458 0.00000 0.03185 0.03329 -2.64509 D44 0.58489 -0.01830 0.00000 -0.05158 -0.05176 0.53313 D45 2.69339 -0.01442 0.00000 -0.04301 -0.04323 2.65016 D46 -1.50866 -0.01519 0.00000 -0.04866 -0.04889 -1.55755 D47 2.94328 0.00237 0.00000 0.02295 0.02325 2.96653 D48 -1.23141 0.00625 0.00000 0.03152 0.03178 -1.19963 D49 0.84973 0.00548 0.00000 0.02588 0.02612 0.87585 D50 -1.23999 -0.00586 0.00000 0.00797 0.00790 -1.23209 D51 0.86850 -0.00198 0.00000 0.01654 0.01643 0.88494 D52 2.94964 -0.00275 0.00000 0.01090 0.01077 2.96042 D53 0.70057 0.00233 0.00000 0.01177 0.01188 0.71245 D54 -1.28792 0.00901 0.00000 0.03192 0.03153 -1.25639 D55 2.89440 -0.00206 0.00000 0.00551 0.00526 2.89966 D56 2.11779 -0.01165 0.00000 -0.05841 -0.05890 2.05889 D57 0.12930 -0.00496 0.00000 -0.03826 -0.03925 0.09005 D58 -1.97157 -0.01603 0.00000 -0.06466 -0.06552 -2.03708 D59 -2.49017 0.01334 0.00000 0.01559 0.01629 -2.47388 D60 1.80453 0.02003 0.00000 0.03574 0.03594 1.84047 D61 -0.29634 0.00896 0.00000 0.00934 0.00967 -0.28666 D62 0.23602 0.00758 0.00000 -0.02267 -0.02203 0.21399 D63 -2.89479 0.00422 0.00000 -0.02338 -0.02337 -2.91816 D64 -1.00180 0.01274 0.00000 0.05090 0.04959 -0.95221 D65 2.15057 0.00937 0.00000 0.05019 0.04824 2.19882 D66 -2.80073 -0.01103 0.00000 -0.01502 -0.01464 -2.81537 D67 0.35164 -0.01439 0.00000 -0.01573 -0.01598 0.33566 D68 -1.07840 -0.00056 0.00000 0.05064 0.05049 -1.02791 D69 2.10288 -0.00002 0.00000 0.05739 0.05669 2.15957 D70 -3.03770 0.00036 0.00000 -0.00395 -0.00380 -3.04150 D71 0.14357 0.00089 0.00000 0.00280 0.00240 0.14597 D72 1.06628 -0.00840 0.00000 -0.02559 -0.02603 1.04025 D73 -2.03563 -0.00787 0.00000 -0.01884 -0.01983 -2.05546 D74 0.47925 -0.00119 0.00000 0.01030 0.00995 0.48919 D75 -1.57069 -0.00536 0.00000 -0.00354 -0.00375 -1.57443 D76 2.62206 -0.00606 0.00000 -0.00173 -0.00196 2.62010 D77 -1.52862 -0.00061 0.00000 0.00488 0.00481 -1.52382 D78 2.70463 -0.00477 0.00000 -0.00896 -0.00889 2.69574 D79 0.61419 -0.00548 0.00000 -0.00715 -0.00710 0.60708 D80 2.66021 0.00168 0.00000 0.01102 0.01090 2.67111 D81 0.61028 -0.00249 0.00000 -0.00282 -0.00280 0.60748 D82 -1.48016 -0.00319 0.00000 -0.00101 -0.00101 -1.48117 D83 0.06906 -0.00733 0.00000 -0.01117 -0.01097 0.05809 D84 -3.03531 -0.00791 0.00000 -0.00596 -0.00643 -3.04174 D85 -0.24418 0.00810 0.00000 0.01247 0.01265 -0.23153 D86 2.90716 0.00476 0.00000 0.01140 0.01106 2.91822 Item Value Threshold Converged? Maximum Force 0.054068 0.000450 NO RMS Force 0.013607 0.000300 NO Maximum Displacement 0.170328 0.001800 NO RMS Displacement 0.050360 0.001200 NO Predicted change in Energy=-3.381750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385826 1.259800 1.426403 2 1 0 -3.413515 1.174870 1.085569 3 6 0 -1.913313 2.463415 1.952541 4 1 0 -2.551453 3.323564 2.126936 5 6 0 -1.462594 0.095674 1.355265 6 1 0 -1.991229 -0.787716 1.000591 7 6 0 -0.510095 2.463804 2.184655 8 1 0 -0.038204 3.403183 2.465002 9 6 0 0.089387 1.825888 -0.182741 10 1 0 1.025567 2.225732 0.221354 11 6 0 0.161059 0.450592 0.081766 12 1 0 1.013224 0.109029 0.665724 13 6 0 -0.862786 -0.000615 2.738586 14 1 0 -1.710544 -0.010840 3.437624 15 1 0 -0.259371 -0.900150 2.898854 16 6 0 0.005550 1.270708 2.987593 17 1 0 1.044324 1.113321 2.667459 18 1 0 -0.016141 1.476251 4.065676 19 6 0 0.172873 -0.205562 -1.291001 20 6 0 0.456250 2.053661 -1.606380 21 8 0 0.821636 3.060183 -2.209908 22 8 0 0.131661 -1.403213 -1.576139 23 8 0 0.303689 0.788275 -2.299292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086060 0.000000 3 C 1.395986 2.159304 0.000000 4 H 2.185704 2.538599 1.085123 0.000000 5 C 1.487483 2.245772 2.483160 3.492902 0.000000 6 H 2.128226 2.425255 3.388530 4.299433 1.088865 7 C 2.354344 3.361427 1.422287 2.215775 2.683874 8 H 3.344264 4.273282 2.159124 2.537133 3.768291 9 C 3.006073 3.781898 2.996110 3.814666 2.787068 10 H 3.744699 4.642911 3.419140 4.198994 3.466099 11 C 2.991569 3.782826 3.443003 4.449090 2.093804 12 H 3.668302 4.572560 3.970346 5.017499 2.570082 13 C 2.372787 3.258903 2.791580 3.778343 1.510833 14 H 2.472962 3.136588 2.892841 3.680120 2.099772 15 H 3.369764 4.188358 3.865826 4.867161 2.195923 16 C 2.855891 3.913680 2.485140 3.390164 2.490110 17 H 3.650699 4.730591 3.328886 4.255226 3.007008 18 H 3.553592 4.529241 3.006509 3.687693 3.368166 19 C 4.009802 4.518390 4.690008 5.617738 3.125415 20 C 4.231475 4.795200 4.295189 4.959494 4.035718 21 O 5.172229 5.687801 5.016180 5.500483 5.168799 22 O 4.737577 5.128301 5.619993 6.576799 3.658066 23 O 4.619159 5.042255 5.079298 5.845598 4.117674 6 7 8 9 10 6 H 0.000000 7 C 3.764060 0.000000 8 H 4.849994 1.087984 0.000000 9 C 3.544032 2.524060 3.084588 0.000000 10 H 4.334644 2.503895 2.748083 1.095263 0.000000 11 C 2.647638 2.987576 3.799646 1.402333 1.979388 12 H 3.153256 3.189454 3.897993 2.126258 2.162879 13 C 2.216650 2.550410 3.512923 3.574479 3.854732 14 H 2.573219 3.022395 3.924063 4.440762 4.778384 15 H 2.572038 3.448062 4.330799 4.129061 4.311753 16 C 3.488899 1.527768 2.196011 3.219669 3.099126 17 H 3.950567 2.114976 2.540930 3.089223 2.687237 18 H 4.292000 2.181167 2.505137 4.264086 4.052862 19 C 3.205250 4.435329 5.212979 2.315599 2.987556 20 C 4.567261 3.933699 4.317620 1.487689 1.922067 21 O 5.746811 4.630482 4.765686 2.483763 2.578552 22 O 3.394854 5.432241 6.281809 3.517164 4.147203 23 O 4.317362 4.855453 5.445469 2.366929 2.990158 11 12 13 14 15 11 C 0.000000 12 H 1.088052 0.000000 13 C 2.882800 2.797891 0.000000 14 H 3.870091 3.888022 1.098842 0.000000 15 H 3.152340 2.761306 1.094970 1.785231 0.000000 16 C 3.023343 2.784956 1.559576 2.188578 2.188763 17 H 2.811614 2.239757 2.209747 3.073466 2.409820 18 H 4.117634 3.806384 2.158497 2.340276 2.658555 19 C 1.521568 2.152656 4.165593 5.093631 4.268978 20 C 2.346658 3.042083 4.983838 5.865078 5.434542 21 O 3.535265 4.124958 6.057504 6.909251 6.553798 22 O 2.487189 2.844289 4.644681 5.519986 4.520126 23 O 2.409110 3.123481 5.230987 6.132530 5.494409 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.097716 1.792014 0.000000 19 C 4.529209 4.262427 5.617669 0.000000 20 C 4.681958 4.415402 5.720907 2.298664 0.000000 21 O 5.557178 5.256289 6.526382 3.454038 1.229162 22 O 5.290880 5.017372 6.335869 1.231816 3.472212 23 O 5.317215 5.032177 6.410024 1.421786 1.450725 21 22 23 21 O 0.000000 22 O 4.560662 0.000000 23 O 2.331914 2.314123 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 1.745548 -0.029211 1.516581 2 1 0 1.774559 -0.195846 2.589390 3 6 0 2.148480 1.195273 0.980799 4 1 0 2.583177 1.988621 1.580072 5 6 0 1.291246 -1.102650 0.592490 6 1 0 1.087563 -2.018714 1.144727 7 6 0 1.883332 1.314947 -0.411420 8 1 0 2.040255 2.283928 -0.880635 9 6 0 -0.579636 0.807025 -0.195350 10 1 0 -0.498936 1.276943 -1.181385 11 6 0 -0.439217 -0.563722 -0.455875 12 1 0 -0.205706 -0.844963 -1.480684 13 6 0 2.375366 -1.187146 -0.456395 14 1 0 3.321392 -1.295296 0.092051 15 1 0 2.263838 -2.033160 -1.142530 16 6 0 2.386536 0.148963 -1.260738 17 1 0 1.719768 0.095782 -2.131886 18 1 0 3.416583 0.318341 -1.600287 19 6 0 -1.769124 -1.173458 -0.037860 20 6 0 -2.026134 1.110763 -0.026227 21 8 0 -2.656767 2.164263 -0.083496 22 8 0 -2.094227 -2.360576 0.011423 23 8 0 -2.699115 -0.141230 0.263965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849787 0.6141893 0.4921048 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 448.4780617967 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003789 0.003267 -0.003853 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) = 0.981760247441E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029204690 -0.009767482 -0.002538642 2 1 -0.005454231 -0.002505734 -0.007090172 3 6 0.025751227 -0.034180691 -0.018123691 4 1 -0.001347921 0.008781738 -0.006626999 5 6 -0.019084835 0.039002325 0.003710867 6 1 0.008218837 -0.011781279 -0.011087105 7 6 -0.036736296 -0.012347114 0.036761952 8 1 0.011922289 0.008668324 -0.013135580 9 6 0.070724198 0.024148968 0.013663009 10 1 0.001303597 0.032367611 0.031416843 11 6 -0.043887726 -0.029287933 -0.005079002 12 1 -0.004564728 -0.013941838 0.020855356 13 6 0.029053499 0.028122688 -0.022744226 14 1 -0.008834252 -0.002089867 0.014712866 15 1 0.008306796 -0.011515550 -0.001086275 16 6 -0.020729214 -0.006809163 -0.044091072 17 1 0.014554692 -0.006878932 -0.000909491 18 1 -0.000523151 0.009630585 0.012267065 19 6 -0.016483676 -0.014127107 -0.001598239 20 6 -0.049385271 0.003910174 -0.020813713 21 8 -0.005086473 -0.030804482 0.002634455 22 8 0.001994436 0.031002930 -0.006805977 23 8 0.011083513 0.000401830 0.025707770 ------------------------------------------------------------------- Cartesian Forces: Max 0.070724198 RMS 0.021460936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048213044 RMS 0.010663531 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06161 -0.01567 0.00263 0.00303 0.00475 Eigenvalues --- 0.00728 0.00963 0.01066 0.01476 0.01577 Eigenvalues --- 0.01955 0.02009 0.02540 0.02602 0.02871 Eigenvalues --- 0.02948 0.03159 0.03461 0.03597 0.03675 Eigenvalues --- 0.03885 0.03949 0.04256 0.04451 0.05235 Eigenvalues --- 0.05799 0.06177 0.06465 0.06685 0.06879 Eigenvalues --- 0.06921 0.08054 0.08864 0.09412 0.09734 Eigenvalues --- 0.10986 0.13570 0.14201 0.14999 0.15560 Eigenvalues --- 0.18759 0.20631 0.22804 0.24101 0.26807 Eigenvalues --- 0.31398 0.34159 0.37100 0.38205 0.39747 Eigenvalues --- 0.39804 0.39964 0.40458 0.40481 0.41152 Eigenvalues --- 0.41335 0.42388 0.43907 0.45616 0.56476 Eigenvalues --- 0.63834 0.93104 0.94226 Eigenvectors required to have negative eigenvalues: R10 R7 R3 D56 D58 1 0.63615 0.58421 -0.13436 -0.13252 -0.12549 D35 A19 R5 D16 D65 1 -0.09969 -0.09703 -0.09049 0.08003 0.07683 RFO step: Lambda0=9.326271789D-03 Lambda=-8.21373973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.05011729 RMS(Int)= 0.00160723 Iteration 2 RMS(Cart)= 0.00151168 RMS(Int)= 0.00067362 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00067361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05236 0.00758 0.00000 0.00743 0.00743 2.05979 R2 2.63803 -0.00728 0.00000 0.00788 0.00779 2.64582 R3 2.81094 -0.03297 0.00000 -0.03598 -0.03625 2.77468 R4 2.05058 0.00669 0.00000 0.00775 0.00775 2.05833 R5 2.68773 -0.01824 0.00000 -0.02835 -0.02812 2.65961 R6 2.05766 0.00918 0.00000 0.00965 0.00965 2.06731 R7 3.95672 -0.04821 0.00000 -0.15443 -0.15443 3.80228 R8 2.85506 -0.00354 0.00000 0.00138 0.00136 2.85642 R9 2.05599 0.00927 0.00000 0.00819 0.00819 2.06418 R10 4.76978 -0.03134 0.00000 0.15857 0.15857 4.92835 R11 2.88706 -0.01870 0.00000 -0.02697 -0.02672 2.86034 R12 2.06975 0.02452 0.00000 0.00661 0.00661 2.07635 R13 2.65003 0.02872 0.00000 0.01582 0.01526 2.66529 R14 2.81132 -0.00295 0.00000 -0.01100 -0.01088 2.80045 R15 2.05612 0.01199 0.00000 0.00965 0.00965 2.06577 R16 2.87535 -0.00816 0.00000 -0.00326 -0.00337 2.87198 R17 2.07651 0.01619 0.00000 0.01401 0.01401 2.09052 R18 2.06919 0.01388 0.00000 0.01208 0.01208 2.08127 R19 2.94717 -0.01190 0.00000 -0.01666 -0.01662 2.93055 R20 2.07552 0.01502 0.00000 0.01361 0.01361 2.08913 R21 2.07438 0.01386 0.00000 0.01414 0.01414 2.08852 R22 2.32780 -0.02863 0.00000 -0.00630 -0.00630 2.32149 R23 2.68679 -0.02437 0.00000 -0.02547 -0.02527 2.66151 R24 2.32278 -0.02803 0.00000 -0.00672 -0.00672 2.31605 R25 2.74147 -0.02032 0.00000 -0.00784 -0.00765 2.73382 A1 2.10133 0.00355 0.00000 0.00107 0.00127 2.10260 A2 2.10726 -0.00308 0.00000 0.00236 0.00256 2.10982 A3 2.07454 -0.00047 0.00000 -0.00333 -0.00377 2.07077 A4 2.14714 -0.00284 0.00000 -0.01155 -0.01159 2.13555 A5 1.97761 0.00869 0.00000 0.01968 0.01973 1.99734 A6 2.15766 -0.00588 0.00000 -0.00849 -0.00855 2.14911 A7 1.92749 0.00148 0.00000 0.01260 0.01275 1.94024 A8 1.95814 0.00069 0.00000 -0.00448 -0.00473 1.95341 A9 1.82606 0.00846 0.00000 0.02196 0.02134 1.84740 A10 1.89218 -0.00420 0.00000 -0.01675 -0.01700 1.87518 A11 2.02559 0.00750 0.00000 -0.00001 -0.00042 2.02517 A12 1.83365 -0.01417 0.00000 -0.01373 -0.01296 1.82068 A13 2.06032 0.00521 0.00000 0.01521 0.01341 2.07372 A14 1.65207 -0.00971 0.00000 -0.05352 -0.05236 1.59971 A15 2.00264 0.00486 0.00000 0.02985 0.02814 2.03078 A16 1.93572 -0.00546 0.00000 -0.00634 -0.00607 1.92966 A17 1.97410 0.00375 0.00000 0.01776 0.01686 1.99096 A18 1.78791 -0.00402 0.00000 -0.02759 -0.02768 1.76023 A19 1.33327 -0.01173 0.00000 -0.06379 -0.06044 1.27283 A20 1.65398 -0.00631 0.00000 -0.05976 -0.05901 1.59497 A21 2.73236 0.01902 0.00000 0.07102 0.07052 2.80288 A22 1.81806 0.01438 0.00000 0.04587 0.04336 1.86142 A23 1.65729 0.01802 0.00000 0.06253 0.06400 1.72129 A24 1.89447 -0.01193 0.00000 -0.01123 -0.01142 1.88304 A25 1.81453 0.00287 0.00000 0.05242 0.05287 1.86740 A26 1.80050 -0.00758 0.00000 -0.04548 -0.04587 1.75464 A27 2.07335 -0.00433 0.00000 -0.03308 -0.03419 2.03916 A28 2.03659 0.00354 0.00000 0.01111 0.01137 2.04796 A29 1.82673 -0.00067 0.00000 0.00201 0.00250 1.82922 A30 1.92065 0.00612 0.00000 0.01438 0.01353 1.93418 A31 1.85123 0.00045 0.00000 0.00299 0.00297 1.85420 A32 1.98794 -0.00112 0.00000 -0.00902 -0.00886 1.97908 A33 1.89155 0.00351 0.00000 0.01351 0.01323 1.90478 A34 1.90118 0.00005 0.00000 -0.00197 -0.00202 1.89915 A35 1.91300 -0.00514 0.00000 -0.00841 -0.00850 1.90451 A36 1.91716 0.00192 0.00000 0.00260 0.00283 1.91999 A37 1.94418 0.00067 0.00000 0.00032 0.00015 1.94433 A38 1.85244 0.00193 0.00000 0.01106 0.01099 1.86343 A39 1.94257 -0.00332 0.00000 -0.01257 -0.01239 1.93017 A40 1.94254 0.00126 0.00000 0.00145 0.00146 1.94400 A41 1.87386 -0.00031 0.00000 0.00496 0.00498 1.87884 A42 1.90899 -0.00027 0.00000 -0.00568 -0.00567 1.90332 A43 2.24959 0.01673 0.00000 0.01661 0.01677 2.26636 A44 1.91675 -0.00165 0.00000 -0.00054 -0.00088 1.91587 A45 2.11594 -0.01509 0.00000 -0.01630 -0.01611 2.09983 A46 2.30305 0.01475 0.00000 0.02351 0.02347 2.32652 A47 1.87296 0.00258 0.00000 0.00749 0.00758 1.88054 A48 2.10714 -0.01731 0.00000 -0.03101 -0.03105 2.07609 A49 1.85527 0.01483 0.00000 0.00645 0.00641 1.86168 D1 0.09717 -0.00166 0.00000 -0.01852 -0.01841 0.07876 D2 -3.00341 -0.00083 0.00000 -0.00870 -0.00862 -3.01202 D3 -3.03307 -0.00114 0.00000 -0.02781 -0.02772 -3.06079 D4 0.14954 -0.00032 0.00000 -0.01799 -0.01793 0.13161 D5 -0.06851 0.00311 0.00000 -0.01838 -0.01815 -0.08665 D6 2.04457 -0.00075 0.00000 -0.03398 -0.03419 2.01038 D7 -2.26015 -0.01235 0.00000 -0.03994 -0.03977 -2.29992 D8 3.06169 0.00264 0.00000 -0.00907 -0.00880 3.05289 D9 -1.10842 -0.00122 0.00000 -0.02467 -0.02485 -1.13327 D10 0.87005 -0.01282 0.00000 -0.03062 -0.03043 0.83962 D11 2.99901 -0.00674 0.00000 -0.03194 -0.03196 2.96705 D12 0.96245 0.00407 0.00000 0.00424 0.00375 0.96620 D13 -0.88747 0.01241 0.00000 0.05564 0.05638 -0.83109 D14 -0.10128 -0.00599 0.00000 -0.02198 -0.02201 -0.12329 D15 -2.13784 0.00482 0.00000 0.01420 0.01370 -2.12414 D16 2.29543 0.01315 0.00000 0.06560 0.06633 2.36176 D17 0.19578 0.00293 0.00000 -0.01623 -0.01611 0.17967 D18 2.32925 0.00479 0.00000 -0.00117 -0.00205 2.32720 D19 -1.82432 0.00402 0.00000 -0.03913 -0.03816 -1.86248 D20 2.32906 0.00234 0.00000 -0.01484 -0.01477 2.31429 D21 -1.82066 0.00420 0.00000 0.00021 -0.00071 -1.82137 D22 0.30896 0.00344 0.00000 -0.03775 -0.03682 0.27214 D23 -1.77800 0.00056 0.00000 -0.03231 -0.03176 -1.80977 D24 0.35546 0.00242 0.00000 -0.01725 -0.01770 0.33776 D25 2.48508 0.00165 0.00000 -0.05521 -0.05382 2.43126 D26 0.90835 0.00582 0.00000 0.02198 0.02214 0.93049 D27 2.99916 0.00552 0.00000 0.01627 0.01647 3.01563 D28 -1.14457 0.00982 0.00000 0.02347 0.02382 -1.12075 D29 -1.22023 -0.00691 0.00000 -0.01026 -0.01014 -1.23037 D30 0.87058 -0.00721 0.00000 -0.01597 -0.01581 0.85477 D31 3.01003 -0.00291 0.00000 -0.00877 -0.00845 3.00158 D32 2.97352 0.00412 0.00000 0.02067 0.02045 2.99397 D33 -1.21886 0.00383 0.00000 0.01496 0.01478 -1.20408 D34 0.92059 0.00812 0.00000 0.02217 0.02213 0.94273 D35 2.83217 -0.00595 0.00000 -0.04627 -0.04842 2.78375 D36 -1.64556 0.00997 0.00000 0.01285 0.01367 -1.63189 D37 1.60278 -0.00504 0.00000 0.02079 0.02142 1.62420 D38 0.69552 -0.00505 0.00000 -0.03421 -0.03628 0.65924 D39 2.50098 0.01087 0.00000 0.02491 0.02581 2.52678 D40 -0.53387 -0.00414 0.00000 0.03285 0.03355 -0.50031 D41 -1.41570 -0.00448 0.00000 -0.03606 -0.03748 -1.45317 D42 0.38976 0.01144 0.00000 0.02305 0.02462 0.41437 D43 -2.64509 -0.00357 0.00000 0.03100 0.03236 -2.61272 D44 0.53313 -0.01603 0.00000 -0.05645 -0.05669 0.47644 D45 2.65016 -0.01288 0.00000 -0.04748 -0.04776 2.60240 D46 -1.55755 -0.01385 0.00000 -0.05448 -0.05477 -1.61232 D47 2.96653 0.00276 0.00000 0.02534 0.02570 2.99223 D48 -1.19963 0.00591 0.00000 0.03431 0.03463 -1.16500 D49 0.87585 0.00494 0.00000 0.02731 0.02762 0.90347 D50 -1.23209 -0.00438 0.00000 0.00958 0.00955 -1.22254 D51 0.88494 -0.00124 0.00000 0.01856 0.01847 0.90341 D52 2.96042 -0.00220 0.00000 0.01156 0.01146 2.97188 D53 0.71245 0.00252 0.00000 0.01325 0.01329 0.72574 D54 -1.25639 0.00819 0.00000 0.02925 0.02888 -1.22751 D55 2.89966 -0.00134 0.00000 0.00243 0.00221 2.90187 D56 2.05889 -0.01069 0.00000 -0.06563 -0.06630 1.99259 D57 0.09005 -0.00503 0.00000 -0.04963 -0.05071 0.03934 D58 -2.03708 -0.01455 0.00000 -0.07644 -0.07738 -2.11447 D59 -2.47388 0.01093 0.00000 0.01743 0.01812 -2.45576 D60 1.84047 0.01660 0.00000 0.03343 0.03371 1.87418 D61 -0.28666 0.00707 0.00000 0.00662 0.00704 -0.27962 D62 0.21399 0.00701 0.00000 -0.02400 -0.02328 0.19071 D63 -2.91816 0.00453 0.00000 -0.02309 -0.02301 -2.94117 D64 -0.95221 0.01075 0.00000 0.05505 0.05374 -0.89847 D65 2.19882 0.00827 0.00000 0.05596 0.05402 2.25283 D66 -2.81537 -0.00917 0.00000 -0.01551 -0.01520 -2.83058 D67 0.33566 -0.01165 0.00000 -0.01459 -0.01493 0.32073 D68 -1.02791 0.00087 0.00000 0.04799 0.04783 -0.98008 D69 2.15957 0.00140 0.00000 0.05438 0.05365 2.21322 D70 -3.04150 0.00010 0.00000 -0.00169 -0.00153 -3.04303 D71 0.14597 0.00064 0.00000 0.00470 0.00429 0.15026 D72 1.04025 -0.00739 0.00000 -0.02499 -0.02536 1.01489 D73 -2.05546 -0.00686 0.00000 -0.01860 -0.01954 -2.07500 D74 0.48919 -0.00105 0.00000 0.01059 0.01024 0.49944 D75 -1.57443 -0.00475 0.00000 -0.00448 -0.00468 -1.57911 D76 2.62010 -0.00495 0.00000 -0.00150 -0.00173 2.61837 D77 -1.52382 -0.00077 0.00000 0.00409 0.00403 -1.51979 D78 2.69574 -0.00446 0.00000 -0.01097 -0.01089 2.68485 D79 0.60708 -0.00467 0.00000 -0.00799 -0.00795 0.59914 D80 2.67111 0.00117 0.00000 0.01012 0.01001 2.68112 D81 0.60748 -0.00253 0.00000 -0.00495 -0.00491 0.60257 D82 -1.48117 -0.00273 0.00000 -0.00197 -0.00196 -1.48314 D83 0.05809 -0.00620 0.00000 -0.01285 -0.01264 0.04545 D84 -3.04174 -0.00666 0.00000 -0.00801 -0.00842 -3.05017 D85 -0.23153 0.00716 0.00000 0.01349 0.01370 -0.21784 D86 2.91822 0.00482 0.00000 0.01396 0.01361 2.93183 Item Value Threshold Converged? Maximum Force 0.048213 0.000450 NO RMS Force 0.010664 0.000300 NO Maximum Displacement 0.167883 0.001800 NO RMS Displacement 0.050580 0.001200 NO Predicted change in Energy=-2.681834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360655 1.264859 1.393599 2 1 0 -3.379820 1.189271 1.014551 3 6 0 -1.902115 2.458309 1.964323 4 1 0 -2.552035 3.318969 2.116881 5 6 0 -1.442400 0.121496 1.319906 6 1 0 -1.949993 -0.768782 0.937116 7 6 0 -0.526366 2.471016 2.260877 8 1 0 -0.059230 3.414513 2.551996 9 6 0 0.086978 1.866494 -0.200805 10 1 0 0.981343 2.314572 0.253740 11 6 0 0.121834 0.491088 0.109517 12 1 0 0.946128 0.138248 0.734849 13 6 0 -0.828929 -0.004576 2.695607 14 1 0 -1.673990 -0.053727 3.407830 15 1 0 -0.209172 -0.906883 2.817012 16 6 0 0.014115 1.262296 2.994324 17 1 0 1.062920 1.134485 2.668977 18 1 0 -0.006997 1.428958 4.086680 19 6 0 0.127335 -0.211150 -1.238287 20 6 0 0.461055 2.021166 -1.626383 21 8 0 0.844473 2.973208 -2.296242 22 8 0 0.060505 -1.409112 -1.502082 23 8 0 0.295164 0.735137 -2.267849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089994 0.000000 3 C 1.400110 2.167056 0.000000 4 H 2.186123 2.536922 1.089223 0.000000 5 C 1.468299 2.233155 2.467246 3.477110 0.000000 6 H 2.124315 2.425773 3.386969 4.296977 1.093972 7 C 2.360424 3.367254 1.407406 2.200703 2.691614 8 H 3.355512 4.282728 2.157757 2.532297 3.778249 9 C 2.982449 3.735561 2.999086 3.800756 2.774271 10 H 3.683765 4.567808 3.355754 4.118843 3.438142 11 C 2.900058 3.683494 3.377370 4.379040 2.012080 12 H 3.554999 4.460573 3.873858 4.925865 2.459195 13 C 2.377578 3.279979 2.784297 3.788135 1.511553 14 H 2.503459 3.191032 2.906214 3.716529 2.108024 15 H 3.372158 4.206630 3.862338 4.882317 2.195390 16 C 2.863889 3.929838 2.482597 3.403665 2.495303 17 H 3.655743 4.741104 3.322722 4.259657 3.020392 18 H 3.580408 4.568518 3.025795 3.732220 3.380070 19 C 3.910948 4.397339 4.636958 5.558589 3.019780 20 C 4.201706 4.734860 4.320744 4.977452 3.989048 21 O 5.177473 5.655831 5.095221 5.579558 5.141845 22 O 4.625700 4.992081 5.552007 6.502077 3.544729 23 O 4.554139 4.948323 5.070368 5.831688 4.033320 6 7 8 9 10 6 H 0.000000 7 C 3.778273 0.000000 8 H 4.866496 1.092316 0.000000 9 C 3.519772 2.607972 3.161590 0.000000 10 H 4.308921 2.515206 2.752207 1.098759 0.000000 11 C 2.562159 2.994767 3.813778 1.410410 2.021051 12 H 3.041567 3.152587 3.879006 2.144860 2.229146 13 C 2.221055 2.531618 3.507597 3.567772 3.823382 14 H 2.586873 3.001144 3.920280 4.450900 4.754778 15 H 2.565840 3.438037 4.332111 4.109324 4.285494 16 C 3.495011 1.513627 2.198425 3.252571 3.090892 17 H 3.962248 2.116292 2.543902 3.118325 2.689355 18 H 4.304073 2.165453 2.510063 4.310777 4.056175 19 C 3.059186 4.457071 5.248475 2.322628 3.055281 20 C 4.490934 4.035858 4.435196 1.481934 1.972726 21 O 5.680328 4.785261 4.951448 2.487864 2.637222 22 O 3.225183 5.436880 6.302162 3.524715 4.218610 23 O 4.192171 4.919100 5.525899 2.365583 3.053501 11 12 13 14 15 11 C 0.000000 12 H 1.093160 0.000000 13 C 2.799553 2.648735 0.000000 14 H 3.794822 3.747893 1.106257 0.000000 15 H 3.065031 2.600465 1.101361 1.795170 0.000000 16 C 2.988056 2.690234 1.550781 2.180046 2.187838 17 H 2.801863 2.178756 2.208453 3.073830 2.409837 18 H 4.088278 3.716066 2.160018 2.331964 2.666287 19 C 1.519784 2.164664 4.053719 4.985575 4.128284 20 C 2.338709 3.058774 4.944420 5.848666 5.363435 21 O 3.531402 4.151487 6.048638 6.931192 6.504662 22 O 2.492343 2.860509 4.514909 5.380779 4.356550 23 O 2.396137 3.129893 5.142631 6.059143 5.367159 16 17 18 19 20 16 C 0.000000 17 H 1.105522 0.000000 18 H 1.105198 1.800366 0.000000 19 C 4.483175 4.237070 5.573443 0.000000 20 C 4.703889 4.427026 5.762714 2.290245 0.000000 21 O 5.621992 5.299247 6.622039 3.431281 1.225603 22 O 5.230319 4.987229 6.268449 1.228482 3.455821 23 O 5.295975 5.012103 6.399432 1.408411 1.446676 21 22 23 21 O 0.000000 22 O 4.522170 0.000000 23 O 2.304671 2.288944 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 1.688692 -0.034754 1.517954 2 1 0 1.668754 -0.199834 2.595191 3 6 0 2.148327 1.179617 0.994173 4 1 0 2.564632 1.965447 1.623114 5 6 0 1.238525 -1.077367 0.587251 6 1 0 0.991457 -2.001225 1.118494 7 6 0 1.967280 1.320560 -0.394405 8 1 0 2.145132 2.296243 -0.852188 9 6 0 -0.591104 0.860223 -0.183970 10 1 0 -0.434483 1.380783 -1.138831 11 6 0 -0.399372 -0.514052 -0.436682 12 1 0 -0.110168 -0.802488 -1.450666 13 6 0 2.318293 -1.185613 -0.464973 14 1 0 3.267644 -1.342137 0.080955 15 1 0 2.166962 -2.024713 -1.162114 16 6 0 2.398188 0.149074 -1.250562 17 1 0 1.732948 0.137564 -2.133457 18 1 0 3.442868 0.277477 -1.587637 19 6 0 -1.713361 -1.168385 -0.042952 20 6 0 -2.046590 1.097482 -0.037696 21 8 0 -2.743558 2.104252 -0.090163 22 8 0 -2.015906 -2.357884 0.009271 23 8 0 -2.676664 -0.177347 0.228180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3038421 0.6182022 0.4967521 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 449.8661051463 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002541 0.003397 -0.002872 Ang= -0.59 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) = 0.717089869286E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.020551280 -0.006851615 -0.000858276 2 1 -0.003222067 -0.001045117 -0.006536534 3 6 0.019295885 -0.025391641 -0.015518862 4 1 -0.000279714 0.007089487 -0.006988627 5 6 -0.013217488 0.028786071 0.000630527 6 1 0.008345393 -0.009382340 -0.008678750 7 6 -0.032207423 -0.006697536 0.036271174 8 1 0.009710418 0.006354326 -0.011443724 9 6 0.073279620 0.011505206 0.009425157 10 1 -0.006197609 0.028395731 0.024421231 11 6 -0.039632659 -0.022590760 -0.001042432 12 1 -0.004836962 -0.010365336 0.016032697 13 6 0.022718552 0.021410455 -0.015767981 14 1 -0.005488079 -0.003019878 0.010937636 15 1 0.005960484 -0.007981543 -0.001751427 16 6 -0.013541505 -0.005702972 -0.036625147 17 1 0.010529209 -0.005336764 0.000305271 18 1 0.000003828 0.007342379 0.008807992 19 6 -0.014044313 -0.010398060 0.001031330 20 6 -0.045055461 0.002088310 -0.016373059 21 8 -0.003211378 -0.021065035 0.002261445 22 8 0.001494937 0.020689118 -0.005855010 23 8 0.009045052 0.002167514 0.017315369 ------------------------------------------------------------------- Cartesian Forces: Max 0.073279620 RMS 0.018063985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042202017 RMS 0.008265534 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 --- -0.05804 -0.01520 0.00259 0.00302 0.00482 Eigenvalues --- 0.00730 0.00962 0.01075 0.01471 0.01573 Eigenvalues --- 0.01970 0.02066 0.02531 0.02611 0.02868 Eigenvalues --- 0.02934 0.03150 0.03447 0.03587 0.03669 Eigenvalues --- 0.03880 0.03986 0.04242 0.04450 0.05181 Eigenvalues --- 0.05763 0.06154 0.06460 0.06650 0.06865 Eigenvalues --- 0.06952 0.08056 0.08826 0.09392 0.09727 Eigenvalues --- 0.10963 0.13506 0.14160 0.14956 0.15553 Eigenvalues --- 0.18741 0.20588 0.22791 0.24069 0.26788 Eigenvalues --- 0.31368 0.34151 0.37113 0.38191 0.39745 Eigenvalues --- 0.39803 0.39964 0.40454 0.40480 0.41156 Eigenvalues --- 0.41348 0.42378 0.43905 0.45608 0.56382 Eigenvalues --- 0.63701 0.93103 0.94222 Eigenvectors required to have negative eigenvalues: R7 R10 R3 D56 D58 1 0.63189 0.60442 -0.13892 -0.12673 -0.11865 D35 R5 A19 D41 D38 1 -0.10254 -0.08790 -0.08556 -0.07655 -0.07464 RFO step: Lambda0=7.857383674D-03 Lambda=-6.28709816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.04910555 RMS(Int)= 0.00152261 Iteration 2 RMS(Cart)= 0.00144231 RMS(Int)= 0.00065337 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00065337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00536 0.00000 0.00598 0.00598 2.06577 R2 2.64582 -0.00470 0.00000 0.00965 0.00962 2.65545 R3 2.77468 -0.02336 0.00000 -0.02944 -0.02973 2.74495 R4 2.05833 0.00479 0.00000 0.00660 0.00660 2.06493 R5 2.65961 -0.01184 0.00000 -0.02479 -0.02450 2.63511 R6 2.06731 0.00680 0.00000 0.00867 0.00867 2.07597 R7 3.80228 -0.04220 0.00000 -0.14425 -0.14422 3.65807 R8 2.85642 -0.00157 0.00000 0.00304 0.00309 2.85951 R9 2.06418 0.00659 0.00000 0.00638 0.00638 2.07056 R10 4.92835 -0.02241 0.00000 0.18148 0.18129 5.10965 R11 2.86034 -0.01280 0.00000 -0.02025 -0.01997 2.84037 R12 2.07635 0.01664 0.00000 0.00141 0.00141 2.07776 R13 2.66529 0.02165 0.00000 0.01260 0.01206 2.67735 R14 2.80045 -0.00246 0.00000 -0.01100 -0.01089 2.78956 R15 2.06577 0.00887 0.00000 0.00948 0.00948 2.07525 R16 2.87198 -0.00621 0.00000 -0.00294 -0.00304 2.86894 R17 2.09052 0.01137 0.00000 0.01112 0.01112 2.10164 R18 2.08127 0.00970 0.00000 0.00980 0.00980 2.09107 R19 2.93055 -0.00813 0.00000 -0.01308 -0.01292 2.91763 R20 2.08913 0.01052 0.00000 0.01083 0.01083 2.09996 R21 2.08852 0.00981 0.00000 0.01170 0.01170 2.10023 R22 2.32149 -0.01900 0.00000 -0.00451 -0.00451 2.31699 R23 2.66151 -0.01599 0.00000 -0.00860 -0.00844 2.65307 R24 2.31605 -0.01860 0.00000 -0.00333 -0.00333 2.31273 R25 2.73382 -0.01477 0.00000 -0.01018 -0.01001 2.72381 A1 2.10260 0.00258 0.00000 -0.00021 -0.00003 2.10257 A2 2.10982 -0.00192 0.00000 0.00319 0.00337 2.11319 A3 2.07077 -0.00067 0.00000 -0.00295 -0.00339 2.06738 A4 2.13555 -0.00241 0.00000 -0.01298 -0.01307 2.12248 A5 1.99734 0.00686 0.00000 0.02023 0.02038 2.01772 A6 2.14911 -0.00449 0.00000 -0.00777 -0.00788 2.14123 A7 1.94024 0.00186 0.00000 0.01692 0.01708 1.95732 A8 1.95341 0.00014 0.00000 -0.00745 -0.00763 1.94577 A9 1.84740 0.00710 0.00000 0.02083 0.02008 1.86748 A10 1.87518 -0.00373 0.00000 -0.02164 -0.02195 1.85323 A11 2.02517 0.00520 0.00000 -0.00309 -0.00345 2.02171 A12 1.82068 -0.01126 0.00000 -0.00728 -0.00648 1.81421 A13 2.07372 0.00350 0.00000 0.01205 0.01032 2.08405 A14 1.59971 -0.00849 0.00000 -0.05827 -0.05714 1.54257 A15 2.03078 0.00392 0.00000 0.02735 0.02534 2.05612 A16 1.92966 -0.00399 0.00000 -0.00136 -0.00113 1.92852 A17 1.99096 0.00308 0.00000 0.01663 0.01583 2.00679 A18 1.76023 -0.00400 0.00000 -0.02844 -0.02848 1.73175 A19 1.27283 -0.00940 0.00000 -0.06123 -0.05757 1.21526 A20 1.59497 -0.00523 0.00000 -0.05604 -0.05532 1.53966 A21 2.80288 0.01423 0.00000 0.06322 0.06273 2.86561 A22 1.86142 0.01181 0.00000 0.04543 0.04246 1.90388 A23 1.72129 0.01490 0.00000 0.06477 0.06568 1.78697 A24 1.88304 -0.00841 0.00000 -0.00709 -0.00726 1.87579 A25 1.86740 0.00360 0.00000 0.04962 0.04989 1.91729 A26 1.75464 -0.00665 0.00000 -0.03781 -0.03820 1.71644 A27 2.03916 -0.00410 0.00000 -0.03447 -0.03520 2.00396 A28 2.04796 0.00271 0.00000 0.00947 0.00964 2.05760 A29 1.82922 -0.00048 0.00000 0.00172 0.00219 1.83141 A30 1.93418 0.00472 0.00000 0.01057 0.00989 1.94407 A31 1.85420 0.00051 0.00000 0.00314 0.00311 1.85731 A32 1.97908 -0.00113 0.00000 -0.01007 -0.00995 1.96913 A33 1.90478 0.00277 0.00000 0.01337 0.01317 1.91795 A34 1.89915 -0.00018 0.00000 -0.00263 -0.00267 1.89649 A35 1.90451 -0.00382 0.00000 -0.00694 -0.00708 1.89743 A36 1.91999 0.00160 0.00000 0.00289 0.00312 1.92311 A37 1.94433 0.00043 0.00000 0.00080 0.00063 1.94496 A38 1.86343 0.00188 0.00000 0.01126 0.01121 1.87464 A39 1.93017 -0.00271 0.00000 -0.01238 -0.01222 1.91795 A40 1.94400 0.00079 0.00000 0.00088 0.00089 1.94489 A41 1.87884 0.00011 0.00000 0.00550 0.00552 1.88436 A42 1.90332 -0.00058 0.00000 -0.00663 -0.00662 1.89670 A43 2.26636 0.01244 0.00000 0.01451 0.01465 2.28102 A44 1.91587 -0.00159 0.00000 -0.00299 -0.00329 1.91258 A45 2.09983 -0.01085 0.00000 -0.01172 -0.01155 2.08829 A46 2.32652 0.01107 0.00000 0.01817 0.01813 2.34465 A47 1.88054 0.00203 0.00000 0.00788 0.00794 1.88848 A48 2.07609 -0.01309 0.00000 -0.02606 -0.02609 2.05000 A49 1.86168 0.01085 0.00000 0.00419 0.00415 1.86583 D1 0.07876 -0.00155 0.00000 -0.01847 -0.01839 0.06037 D2 -3.01202 -0.00051 0.00000 -0.00725 -0.00720 -3.01922 D3 -3.06079 -0.00174 0.00000 -0.03175 -0.03164 -3.09243 D4 0.13161 -0.00071 0.00000 -0.02053 -0.02045 0.11116 D5 -0.08665 0.00198 0.00000 -0.02170 -0.02143 -0.10808 D6 2.01038 -0.00140 0.00000 -0.04270 -0.04295 1.96743 D7 -2.29992 -0.01066 0.00000 -0.04325 -0.04314 -2.34306 D8 3.05289 0.00218 0.00000 -0.00837 -0.00809 3.04480 D9 -1.13327 -0.00120 0.00000 -0.02936 -0.02961 -1.16288 D10 0.83962 -0.01046 0.00000 -0.02991 -0.02981 0.80982 D11 2.96705 -0.00586 0.00000 -0.03012 -0.03005 2.93700 D12 0.96620 0.00310 0.00000 0.00409 0.00352 0.96972 D13 -0.83109 0.01141 0.00000 0.06218 0.06287 -0.76821 D14 -0.12329 -0.00488 0.00000 -0.01864 -0.01857 -0.14186 D15 -2.12414 0.00407 0.00000 0.01557 0.01500 -2.10914 D16 2.36176 0.01238 0.00000 0.07366 0.07435 2.43611 D17 0.17967 0.00235 0.00000 -0.01619 -0.01624 0.16343 D18 2.32720 0.00369 0.00000 -0.00301 -0.00383 2.32336 D19 -1.86248 0.00282 0.00000 -0.03358 -0.03282 -1.89530 D20 2.31429 0.00223 0.00000 -0.01437 -0.01431 2.29998 D21 -1.82137 0.00357 0.00000 -0.00118 -0.00191 -1.82327 D22 0.27214 0.00270 0.00000 -0.03176 -0.03090 0.24125 D23 -1.80977 0.00021 0.00000 -0.03314 -0.03266 -1.84242 D24 0.33776 0.00154 0.00000 -0.01996 -0.02025 0.31751 D25 2.43126 0.00067 0.00000 -0.05053 -0.04924 2.38203 D26 0.93049 0.00556 0.00000 0.02606 0.02614 0.95663 D27 3.01563 0.00502 0.00000 0.01905 0.01917 3.03480 D28 -1.12075 0.00835 0.00000 0.02570 0.02599 -1.09476 D29 -1.23037 -0.00585 0.00000 -0.01005 -0.00989 -1.24025 D30 0.85477 -0.00639 0.00000 -0.01706 -0.01686 0.83791 D31 3.00158 -0.00306 0.00000 -0.01042 -0.01004 2.99154 D32 2.99397 0.00368 0.00000 0.02350 0.02336 3.01732 D33 -1.20408 0.00315 0.00000 0.01650 0.01638 -1.18770 D34 0.94273 0.00648 0.00000 0.02314 0.02321 0.96593 D35 2.78375 -0.00640 0.00000 -0.06086 -0.06291 2.72084 D36 -1.63189 0.00827 0.00000 0.00856 0.00915 -1.62274 D37 1.62420 -0.00426 0.00000 0.01646 0.01678 1.64098 D38 0.65924 -0.00529 0.00000 -0.04702 -0.04886 0.61037 D39 2.52678 0.00938 0.00000 0.02239 0.02320 2.54998 D40 -0.50031 -0.00316 0.00000 0.03030 0.03083 -0.46949 D41 -1.45317 -0.00485 0.00000 -0.04995 -0.05112 -1.50429 D42 0.41437 0.00981 0.00000 0.01947 0.02094 0.43532 D43 -2.61272 -0.00272 0.00000 0.02737 0.02857 -2.58415 D44 0.47644 -0.01365 0.00000 -0.06010 -0.06037 0.41607 D45 2.60240 -0.01119 0.00000 -0.05124 -0.05154 2.55085 D46 -1.61232 -0.01226 0.00000 -0.05931 -0.05963 -1.67195 D47 2.99223 0.00294 0.00000 0.02589 0.02623 3.01847 D48 -1.16500 0.00539 0.00000 0.03475 0.03506 -1.12994 D49 0.90347 0.00433 0.00000 0.02667 0.02698 0.93045 D50 -1.22254 -0.00283 0.00000 0.01451 0.01449 -1.20805 D51 0.90341 -0.00038 0.00000 0.02337 0.02332 0.92673 D52 2.97188 -0.00145 0.00000 0.01530 0.01524 2.98712 D53 0.72574 0.00254 0.00000 0.01401 0.01397 0.73970 D54 -1.22751 0.00694 0.00000 0.02233 0.02205 -1.20546 D55 2.90187 -0.00062 0.00000 0.00096 0.00079 2.90266 D56 1.99259 -0.00969 0.00000 -0.07029 -0.07112 1.92147 D57 0.03934 -0.00530 0.00000 -0.06197 -0.06304 -0.02370 D58 -2.11447 -0.01285 0.00000 -0.08334 -0.08430 -2.19877 D59 -2.45576 0.00862 0.00000 0.01852 0.01906 -2.43670 D60 1.87418 0.01301 0.00000 0.02684 0.02714 1.90133 D61 -0.27962 0.00546 0.00000 0.00547 0.00588 -0.27375 D62 0.19071 0.00604 0.00000 -0.02445 -0.02378 0.16694 D63 -2.94117 0.00442 0.00000 -0.02145 -0.02133 -2.96250 D64 -0.89847 0.00901 0.00000 0.05725 0.05615 -0.84232 D65 2.25283 0.00739 0.00000 0.06026 0.05860 2.31143 D66 -2.83058 -0.00745 0.00000 -0.01625 -0.01608 -2.84665 D67 0.32073 -0.00907 0.00000 -0.01325 -0.01363 0.30710 D68 -0.98008 0.00181 0.00000 0.04389 0.04372 -0.93636 D69 2.21322 0.00227 0.00000 0.04908 0.04841 2.26163 D70 -3.04303 -0.00004 0.00000 -0.00008 0.00004 -3.04299 D71 0.15026 0.00043 0.00000 0.00512 0.00473 0.15500 D72 1.01489 -0.00602 0.00000 -0.01959 -0.01985 0.99504 D73 -2.07500 -0.00555 0.00000 -0.01439 -0.01516 -2.09016 D74 0.49944 -0.00077 0.00000 0.01096 0.01064 0.51008 D75 -1.57911 -0.00396 0.00000 -0.00439 -0.00459 -1.58370 D76 2.61837 -0.00378 0.00000 -0.00026 -0.00048 2.61789 D77 -1.51979 -0.00080 0.00000 0.00367 0.00361 -1.51619 D78 2.68485 -0.00399 0.00000 -0.01169 -0.01162 2.67322 D79 0.59914 -0.00382 0.00000 -0.00755 -0.00751 0.59163 D80 2.68112 0.00079 0.00000 0.00940 0.00932 2.69043 D81 0.60257 -0.00240 0.00000 -0.00596 -0.00591 0.59666 D82 -1.48314 -0.00223 0.00000 -0.00182 -0.00180 -1.48494 D83 0.04545 -0.00506 0.00000 -0.01322 -0.01302 0.03243 D84 -3.05017 -0.00541 0.00000 -0.00947 -0.00980 -3.05997 D85 -0.21784 0.00609 0.00000 0.01410 0.01431 -0.20353 D86 2.93183 0.00460 0.00000 0.01635 0.01603 2.94786 Item Value Threshold Converged? Maximum Force 0.042202 0.000450 NO RMS Force 0.008266 0.000300 NO Maximum Displacement 0.177783 0.001800 NO RMS Displacement 0.049557 0.001200 NO Predicted change in Energy=-2.164418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331923 1.273394 1.359596 2 1 0 -3.338376 1.212129 0.937348 3 6 0 -1.888262 2.456126 1.975150 4 1 0 -2.546734 3.319396 2.098455 5 6 0 -1.418501 0.146295 1.287072 6 1 0 -1.900174 -0.751305 0.875811 7 6 0 -0.543094 2.476640 2.341986 8 1 0 -0.082753 3.423296 2.646075 9 6 0 0.086200 1.898883 -0.223419 10 1 0 0.929061 2.400101 0.273852 11 6 0 0.087598 0.527466 0.132273 12 1 0 0.888975 0.168623 0.791833 13 6 0 -0.796942 -0.008315 2.658021 14 1 0 -1.640454 -0.098918 3.377143 15 1 0 -0.161644 -0.910416 2.742000 16 6 0 0.020367 1.253505 3.009554 17 1 0 1.078633 1.155331 2.685029 18 1 0 -0.002982 1.380557 4.113412 19 6 0 0.082263 -0.219478 -1.189433 20 6 0 0.461124 1.987613 -1.648426 21 8 0 0.855767 2.890364 -2.374435 22 8 0 -0.010248 -1.418205 -1.429864 23 8 0 0.282247 0.686772 -2.242894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093158 0.000000 3 C 1.405203 2.174256 0.000000 4 H 2.185904 2.532872 1.092714 0.000000 5 C 1.452568 2.223562 2.455493 3.464076 0.000000 6 H 2.125997 2.434601 3.390620 4.299245 1.098559 7 C 2.369134 3.374255 1.394441 2.187263 2.703644 8 H 3.366878 4.290464 2.155324 2.526239 3.790757 9 C 2.957109 3.680588 3.007113 3.786991 2.759941 10 H 3.616949 4.479120 3.291635 4.031802 3.408416 11 C 2.813683 3.585276 3.319631 4.312824 1.935765 12 H 3.452109 4.356670 3.787605 4.841356 2.360128 13 C 2.384293 3.302890 2.780425 3.801124 1.513189 14 H 2.536113 3.248751 2.924935 3.760487 2.116079 15 H 3.374934 4.225351 3.860424 4.898379 2.193888 16 C 2.873329 3.946758 2.481764 3.418774 2.502638 17 H 3.660956 4.750534 3.316393 4.262691 3.034487 18 H 3.608179 4.608753 3.046851 3.780189 3.393420 19 C 3.815037 4.274747 4.588726 5.499587 2.918760 20 C 4.166463 4.660880 4.343895 4.985978 3.942156 21 O 5.169038 5.601358 5.161119 5.636296 5.109682 22 O 4.518403 4.857857 5.489216 6.428659 3.436943 23 O 4.489537 4.847561 5.062965 5.812155 3.955416 6 7 8 9 10 6 H 0.000000 7 C 3.796178 0.000000 8 H 4.885094 1.095692 0.000000 9 C 3.489625 2.703908 3.253671 0.000000 10 H 4.277649 2.539740 2.774551 1.099506 0.000000 11 C 2.477770 3.013285 3.838495 1.416793 2.057879 12 H 2.938141 3.127417 3.869801 2.160783 2.291158 13 C 2.223832 2.517800 3.505161 3.566516 3.803131 14 H 2.598024 2.984836 3.920061 4.465041 4.741088 15 H 2.555478 3.431860 4.335491 4.092346 4.270938 16 C 3.501514 1.503061 2.202440 3.297418 3.102333 17 H 3.972634 2.119796 2.548332 3.161782 2.717646 18 H 4.315813 2.151992 2.516391 4.368607 4.080489 19 C 2.911722 4.486763 5.292272 2.328229 3.117766 20 C 4.410121 4.143790 4.560672 1.476173 2.020957 21 O 5.605450 4.936863 5.135208 2.490410 2.694282 22 O 3.054948 5.447990 6.329191 3.530988 4.285371 23 O 4.069072 4.990585 5.614606 2.363456 3.112535 11 12 13 14 15 11 C 0.000000 12 H 1.098177 0.000000 13 C 2.729262 2.521166 0.000000 14 H 3.729303 3.626764 1.112142 0.000000 15 H 2.990034 2.463996 1.106545 1.802447 0.000000 16 C 2.968232 2.617200 1.543942 2.173130 2.187983 17 H 2.809436 2.143305 2.207392 3.073368 2.410154 18 H 4.072522 3.646541 2.162753 2.326425 2.674790 19 C 1.518177 2.174125 3.952276 4.882203 3.999131 20 C 2.332904 3.073540 4.910391 5.833231 5.297382 21 O 3.529442 4.175432 6.038162 6.946048 6.454376 22 O 2.497094 2.874467 4.395165 5.244559 4.205380 23 O 2.388448 3.137859 5.066237 5.991569 5.253305 16 17 18 19 20 16 C 0.000000 17 H 1.111252 0.000000 18 H 1.111391 1.805795 0.000000 19 C 4.450281 4.230167 5.539634 0.000000 20 C 4.736028 4.455653 5.812288 2.285927 0.000000 21 O 5.688984 5.353335 6.716334 3.416674 1.223844 22 O 5.181448 4.974042 6.209753 1.226096 3.445222 23 O 5.289421 5.013801 6.400416 1.403945 1.441380 21 22 23 21 O 0.000000 22 O 4.495105 0.000000 23 O 2.280800 2.275411 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 1.626719 -0.032901 1.518370 2 1 0 1.549840 -0.186681 2.597924 3 6 0 2.146235 1.167519 1.004862 4 1 0 2.535825 1.949886 1.660717 5 6 0 1.184151 -1.051811 0.582471 6 1 0 0.889553 -1.980463 1.090062 7 6 0 2.058342 1.319264 -0.378509 8 1 0 2.262133 2.298257 -0.826373 9 6 0 -0.606271 0.906244 -0.177581 10 1 0 -0.375025 1.476804 -1.088569 11 6 0 -0.366538 -0.469088 -0.419020 12 1 0 -0.028582 -0.763391 -1.421598 13 6 0 2.265789 -1.188419 -0.466880 14 1 0 3.211105 -1.395331 0.081230 15 1 0 2.076590 -2.019398 -1.172657 16 6 0 2.420724 0.140375 -1.237633 17 1 0 1.765087 0.168481 -2.134423 18 1 0 3.478712 0.223946 -1.567583 19 6 0 -1.663939 -1.163704 -0.046033 20 6 0 -2.066088 1.086560 -0.053060 21 8 0 -2.816073 2.052330 -0.104084 22 8 0 -1.944282 -2.355884 0.012495 23 8 0 -2.659644 -0.203488 0.194009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212454 0.6208840 0.5001271 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 451.0003436617 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000851 0.003976 -0.001922 Ang= -0.52 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) = 0.504679277820E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0011 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 0.013222665 -0.003381445 0.001180989 2 1 -0.001474268 0.000018805 -0.005807543 3 6 0.013069942 -0.018625219 -0.013724269 4 1 0.000628693 0.005637374 -0.006898887 5 6 -0.006354384 0.020528498 -0.002666909 6 1 0.007468732 -0.007305090 -0.006314066 7 6 -0.027617993 -0.003191023 0.034677837 8 1 0.007819134 0.004398797 -0.009339388 9 6 0.072575788 0.002200558 0.005982417 10 1 -0.010995191 0.024663689 0.018120577 11 6 -0.037137891 -0.018175855 0.003003961 12 1 -0.003249445 -0.007127216 0.010950580 13 6 0.016807535 0.015760838 -0.009905926 14 1 -0.003079470 -0.003462614 0.007736735 15 1 0.004188804 -0.005209363 -0.001915604 16 6 -0.008176975 -0.004405517 -0.029963329 17 1 0.007296442 -0.004066941 0.001014390 18 1 0.000321303 0.005379701 0.006047426 19 6 -0.010660948 -0.005254589 0.000043772 20 6 -0.040331992 0.002144923 -0.012676903 21 8 -0.001777710 -0.013870003 0.001861123 22 8 0.000795741 0.013856067 -0.004855165 23 8 0.006661488 -0.000514375 0.013448183 ------------------------------------------------------------------- Cartesian Forces: Max 0.072575788 RMS 0.015458679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036296092 RMS 0.006354713 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05410 -0.01444 0.00232 0.00301 0.00490 Eigenvalues --- 0.00729 0.00960 0.01078 0.01463 0.01569 Eigenvalues --- 0.01960 0.02134 0.02517 0.02615 0.02858 Eigenvalues --- 0.02923 0.03132 0.03432 0.03581 0.03668 Eigenvalues --- 0.03876 0.04001 0.04272 0.04459 0.05119 Eigenvalues --- 0.05774 0.06188 0.06444 0.06602 0.06877 Eigenvalues --- 0.06955 0.08037 0.08777 0.09370 0.09713 Eigenvalues --- 0.10923 0.13427 0.14115 0.14911 0.15568 Eigenvalues --- 0.18737 0.20455 0.22758 0.24025 0.26753 Eigenvalues --- 0.31348 0.34131 0.37143 0.38179 0.39742 Eigenvalues --- 0.39802 0.39963 0.40448 0.40478 0.41158 Eigenvalues --- 0.41370 0.42366 0.43903 0.45595 0.56263 Eigenvalues --- 0.63452 0.93105 0.94220 Eigenvectors required to have negative eigenvalues: R7 R10 R3 D56 D58 1 0.69097 0.55527 -0.14306 -0.11793 -0.10646 D35 R5 A25 D36 D41 1 -0.09917 -0.08269 -0.07724 -0.07652 -0.07452 RFO step: Lambda0=7.220003505D-03 Lambda=-4.73536187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04681316 RMS(Int)= 0.00163453 Iteration 2 RMS(Cart)= 0.00216072 RMS(Int)= 0.00060682 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00060681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06577 0.00360 0.00000 0.00458 0.00458 2.07035 R2 2.65545 -0.00374 0.00000 0.00991 0.01003 2.66548 R3 2.74495 -0.01487 0.00000 -0.02035 -0.02069 2.72426 R4 2.06493 0.00330 0.00000 0.00544 0.00544 2.07037 R5 2.63511 -0.00632 0.00000 -0.01959 -0.01914 2.61598 R6 2.07597 0.00506 0.00000 0.00809 0.00809 2.08407 R7 3.65807 -0.03630 0.00000 -0.11545 -0.11543 3.54263 R8 2.85951 -0.00014 0.00000 0.00496 0.00517 2.86468 R9 2.07056 0.00449 0.00000 0.00471 0.00471 2.07527 R10 5.10965 -0.01489 0.00000 0.21254 0.21208 5.32172 R11 2.84037 -0.00837 0.00000 -0.01618 -0.01593 2.82444 R12 2.07776 0.01101 0.00000 -0.00278 -0.00278 2.07499 R13 2.67735 0.01595 0.00000 0.00934 0.00898 2.68633 R14 2.78956 -0.00231 0.00000 -0.01289 -0.01282 2.77674 R15 2.07525 0.00653 0.00000 0.00936 0.00936 2.08461 R16 2.86894 -0.00457 0.00000 0.00104 0.00097 2.86991 R17 2.10164 0.00762 0.00000 0.00821 0.00821 2.10986 R18 2.09107 0.00651 0.00000 0.00773 0.00773 2.09880 R19 2.91763 -0.00534 0.00000 -0.00931 -0.00897 2.90866 R20 2.09996 0.00701 0.00000 0.00821 0.00821 2.10817 R21 2.10023 0.00661 0.00000 0.00932 0.00932 2.10954 R22 2.31699 -0.01265 0.00000 -0.00131 -0.00131 2.31567 R23 2.65307 -0.01321 0.00000 -0.02783 -0.02775 2.62532 R24 2.31273 -0.01191 0.00000 -0.00243 -0.00243 2.31030 R25 2.72381 -0.00949 0.00000 0.00651 0.00661 2.73043 A1 2.10257 0.00178 0.00000 -0.00108 -0.00090 2.10167 A2 2.11319 -0.00115 0.00000 0.00340 0.00359 2.11677 A3 2.06738 -0.00063 0.00000 -0.00249 -0.00299 2.06439 A4 2.12248 -0.00197 0.00000 -0.01375 -0.01394 2.10854 A5 2.01772 0.00521 0.00000 0.02050 0.02084 2.03856 A6 2.14123 -0.00329 0.00000 -0.00744 -0.00765 2.13359 A7 1.95732 0.00197 0.00000 0.01903 0.01922 1.97654 A8 1.94577 -0.00022 0.00000 -0.00978 -0.00986 1.93591 A9 1.86748 0.00552 0.00000 0.01741 0.01658 1.88406 A10 1.85323 -0.00327 0.00000 -0.02526 -0.02557 1.82766 A11 2.02171 0.00325 0.00000 -0.00629 -0.00646 2.01525 A12 1.81421 -0.00823 0.00000 0.00226 0.00297 1.81717 A13 2.08405 0.00218 0.00000 0.00771 0.00611 2.09016 A14 1.54257 -0.00737 0.00000 -0.06282 -0.06182 1.48074 A15 2.05612 0.00288 0.00000 0.02414 0.02186 2.07798 A16 1.92852 -0.00263 0.00000 0.00363 0.00374 1.93226 A17 2.00679 0.00242 0.00000 0.01596 0.01535 2.02214 A18 1.73175 -0.00364 0.00000 -0.02786 -0.02777 1.70398 A19 1.21526 -0.00712 0.00000 -0.05742 -0.05371 1.16155 A20 1.53966 -0.00417 0.00000 -0.04994 -0.04939 1.49027 A21 2.86561 0.01066 0.00000 0.05468 0.05429 2.91990 A22 1.90388 0.00942 0.00000 0.04434 0.04090 1.94478 A23 1.78697 0.01189 0.00000 0.06570 0.06596 1.85293 A24 1.87579 -0.00606 0.00000 -0.00446 -0.00460 1.87119 A25 1.91729 0.00378 0.00000 0.04103 0.04101 1.95830 A26 1.71644 -0.00511 0.00000 -0.02376 -0.02415 1.69229 A27 2.00396 -0.00356 0.00000 -0.03025 -0.03029 1.97367 A28 2.05760 0.00175 0.00000 0.00536 0.00547 2.06307 A29 1.83141 -0.00044 0.00000 -0.00084 -0.00054 1.83087 A30 1.94407 0.00332 0.00000 0.00665 0.00631 1.95038 A31 1.85731 0.00062 0.00000 0.00399 0.00392 1.86123 A32 1.96913 -0.00107 0.00000 -0.01116 -0.01111 1.95803 A33 1.91795 0.00196 0.00000 0.01285 0.01283 1.93078 A34 1.89649 -0.00035 0.00000 -0.00339 -0.00339 1.89309 A35 1.89743 -0.00268 0.00000 -0.00530 -0.00549 1.89194 A36 1.92311 0.00134 0.00000 0.00283 0.00301 1.92612 A37 1.94496 0.00041 0.00000 0.00137 0.00115 1.94611 A38 1.87464 0.00170 0.00000 0.01170 0.01168 1.88632 A39 1.91795 -0.00218 0.00000 -0.01208 -0.01193 1.90602 A40 1.94489 0.00039 0.00000 0.00016 0.00018 1.94507 A41 1.88436 0.00029 0.00000 0.00515 0.00519 1.88955 A42 1.89670 -0.00071 0.00000 -0.00694 -0.00694 1.88976 A43 2.28102 0.00895 0.00000 0.00643 0.00653 2.28755 A44 1.91258 -0.00090 0.00000 0.00196 0.00176 1.91434 A45 2.08829 -0.00805 0.00000 -0.00858 -0.00847 2.07981 A46 2.34465 0.00793 0.00000 0.01799 0.01797 2.36262 A47 1.88848 0.00116 0.00000 0.00252 0.00255 1.89103 A48 2.05000 -0.00908 0.00000 -0.02054 -0.02055 2.02945 A49 1.86583 0.00803 0.00000 0.00415 0.00409 1.86992 D1 0.06037 -0.00142 0.00000 -0.01848 -0.01842 0.04195 D2 -3.01922 -0.00033 0.00000 -0.00622 -0.00621 -3.02543 D3 -3.09243 -0.00216 0.00000 -0.03569 -0.03552 -3.12795 D4 0.11116 -0.00106 0.00000 -0.02344 -0.02331 0.08785 D5 -0.10808 0.00096 0.00000 -0.02716 -0.02690 -0.13498 D6 1.96743 -0.00202 0.00000 -0.05315 -0.05337 1.91406 D7 -2.34306 -0.00880 0.00000 -0.04566 -0.04562 -2.38868 D8 3.04480 0.00168 0.00000 -0.00980 -0.00961 3.03518 D9 -1.16288 -0.00130 0.00000 -0.03580 -0.03608 -1.19896 D10 0.80982 -0.00808 0.00000 -0.02830 -0.02834 0.78148 D11 2.93700 -0.00479 0.00000 -0.02706 -0.02685 2.91016 D12 0.96972 0.00224 0.00000 0.00477 0.00416 0.97389 D13 -0.76821 0.01010 0.00000 0.06816 0.06877 -0.69945 D14 -0.14186 -0.00374 0.00000 -0.01443 -0.01422 -0.15608 D15 -2.10914 0.00330 0.00000 0.01740 0.01679 -2.09235 D16 2.43611 0.01115 0.00000 0.08079 0.08139 2.51751 D17 0.16343 0.00181 0.00000 -0.01565 -0.01594 0.14749 D18 2.32336 0.00267 0.00000 -0.00504 -0.00574 2.31763 D19 -1.89530 0.00201 0.00000 -0.02413 -0.02394 -1.91924 D20 2.29998 0.00198 0.00000 -0.01453 -0.01447 2.28551 D21 -1.82327 0.00284 0.00000 -0.00391 -0.00427 -1.82754 D22 0.24125 0.00217 0.00000 -0.02300 -0.02247 0.21878 D23 -1.84242 -0.00001 0.00000 -0.03275 -0.03238 -1.87480 D24 0.31751 0.00084 0.00000 -0.02213 -0.02218 0.29533 D25 2.38203 0.00018 0.00000 -0.04123 -0.04038 2.34165 D26 0.95663 0.00496 0.00000 0.02842 0.02843 0.98507 D27 3.03480 0.00432 0.00000 0.02048 0.02049 3.05528 D28 -1.09476 0.00676 0.00000 0.02576 0.02595 -1.06881 D29 -1.24025 -0.00453 0.00000 -0.00653 -0.00634 -1.24660 D30 0.83791 -0.00517 0.00000 -0.01447 -0.01429 0.82362 D31 2.99154 -0.00273 0.00000 -0.00919 -0.00882 2.98272 D32 3.01732 0.00323 0.00000 0.02612 0.02610 3.04343 D33 -1.18770 0.00259 0.00000 0.01818 0.01816 -1.16954 D34 0.96593 0.00503 0.00000 0.02346 0.02362 0.98955 D35 2.72084 -0.00661 0.00000 -0.07861 -0.08050 2.64034 D36 -1.62274 0.00655 0.00000 -0.00002 0.00018 -1.62256 D37 1.64098 -0.00359 0.00000 0.00406 0.00403 1.64500 D38 0.61037 -0.00539 0.00000 -0.06135 -0.06286 0.54752 D39 2.54998 0.00777 0.00000 0.01724 0.01782 2.56780 D40 -0.46949 -0.00237 0.00000 0.02132 0.02167 -0.44782 D41 -1.50429 -0.00512 0.00000 -0.06623 -0.06716 -1.57145 D42 0.43532 0.00803 0.00000 0.01236 0.01352 0.44883 D43 -2.58415 -0.00211 0.00000 0.01644 0.01737 -2.56678 D44 0.41607 -0.01133 0.00000 -0.06435 -0.06467 0.35141 D45 2.55085 -0.00946 0.00000 -0.05555 -0.05588 2.49498 D46 -1.67195 -0.01052 0.00000 -0.06373 -0.06406 -1.73601 D47 3.01847 0.00283 0.00000 0.02394 0.02427 3.04273 D48 -1.12994 0.00470 0.00000 0.03275 0.03306 -1.09688 D49 0.93045 0.00364 0.00000 0.02457 0.02487 0.95532 D50 -1.20805 -0.00147 0.00000 0.01802 0.01802 -1.19003 D51 0.92673 0.00040 0.00000 0.02683 0.02681 0.95354 D52 2.98712 -0.00066 0.00000 0.01865 0.01863 3.00574 D53 0.73970 0.00236 0.00000 0.01257 0.01241 0.75211 D54 -1.20546 0.00518 0.00000 0.01060 0.01054 -1.19492 D55 2.90266 -0.00006 0.00000 -0.00120 -0.00121 2.90144 D56 1.92147 -0.00854 0.00000 -0.07611 -0.07715 1.84432 D57 -0.02370 -0.00573 0.00000 -0.07808 -0.07902 -0.10271 D58 -2.19877 -0.01096 0.00000 -0.08988 -0.09077 -2.28954 D59 -2.43670 0.00662 0.00000 0.01819 0.01829 -2.41841 D60 1.90133 0.00943 0.00000 0.01622 0.01642 1.91775 D61 -0.27375 0.00420 0.00000 0.00441 0.00467 -0.26908 D62 0.16694 0.00489 0.00000 -0.02070 -0.02012 0.14681 D63 -2.96250 0.00385 0.00000 -0.01732 -0.01705 -2.97955 D64 -0.84232 0.00750 0.00000 0.06050 0.05960 -0.78272 D65 2.31143 0.00647 0.00000 0.06389 0.06267 2.37410 D66 -2.84665 -0.00601 0.00000 -0.01681 -0.01665 -2.86330 D67 0.30710 -0.00704 0.00000 -0.01342 -0.01357 0.29353 D68 -0.93636 0.00216 0.00000 0.03456 0.03450 -0.90185 D69 2.26163 0.00254 0.00000 0.03886 0.03853 2.30017 D70 -3.04299 -0.00016 0.00000 0.00166 0.00173 -3.04126 D71 0.15500 0.00022 0.00000 0.00596 0.00576 0.16076 D72 0.99504 -0.00422 0.00000 -0.00883 -0.00896 0.98608 D73 -2.09016 -0.00383 0.00000 -0.00453 -0.00493 -2.09509 D74 0.51008 -0.00039 0.00000 0.01367 0.01341 0.52349 D75 -1.58370 -0.00309 0.00000 -0.00224 -0.00239 -1.58609 D76 2.61789 -0.00265 0.00000 0.00293 0.00273 2.62062 D77 -1.51619 -0.00070 0.00000 0.00477 0.00472 -1.51147 D78 2.67322 -0.00341 0.00000 -0.01114 -0.01109 2.66214 D79 0.59163 -0.00296 0.00000 -0.00598 -0.00596 0.58567 D80 2.69043 0.00057 0.00000 0.01045 0.01041 2.70084 D81 0.59666 -0.00214 0.00000 -0.00546 -0.00540 0.59126 D82 -1.48494 -0.00169 0.00000 -0.00030 -0.00027 -1.48521 D83 0.03243 -0.00394 0.00000 -0.01410 -0.01397 0.01846 D84 -3.05997 -0.00421 0.00000 -0.01087 -0.01100 -3.07097 D85 -0.20353 0.00493 0.00000 0.01515 0.01526 -0.18827 D86 2.94786 0.00398 0.00000 0.01760 0.01739 2.96526 Item Value Threshold Converged? Maximum Force 0.036296 0.000450 NO RMS Force 0.006355 0.000300 NO Maximum Displacement 0.196779 0.001800 NO RMS Displacement 0.047643 0.001200 NO Predicted change in Energy=-1.697913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300916 1.286974 1.327754 2 1 0 -3.289839 1.245632 0.858050 3 6 0 -1.872302 2.457399 1.988003 4 1 0 -2.533585 3.326529 2.075400 5 6 0 -1.392466 0.169692 1.259448 6 1 0 -1.846967 -0.734743 0.821630 7 6 0 -0.560828 2.479689 2.430571 8 1 0 -0.109483 3.428441 2.750206 9 6 0 0.086868 1.922863 -0.252905 10 1 0 0.868345 2.482273 0.278169 11 6 0 0.063818 0.558248 0.144689 12 1 0 0.853518 0.200538 0.826823 13 6 0 -0.770844 -0.011432 2.630142 14 1 0 -1.614837 -0.142872 3.349131 15 1 0 -0.122109 -0.911482 2.680844 16 6 0 0.022151 1.243774 3.036022 17 1 0 1.089115 1.172651 2.718080 18 1 0 -0.006518 1.331131 4.148552 19 6 0 0.044829 -0.226970 -1.155118 20 6 0 0.455318 1.955231 -1.674978 21 8 0 0.851314 2.812157 -2.451839 22 8 0 -0.070125 -1.428187 -1.368359 23 8 0 0.265691 0.632319 -2.224177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095582 0.000000 3 C 1.410509 2.180502 0.000000 4 H 2.184696 2.526657 1.095592 0.000000 5 C 1.441619 2.217835 2.448395 3.454497 0.000000 6 H 2.132972 2.450529 3.398653 4.305499 1.102842 7 C 2.380479 3.382783 1.384315 2.176019 2.720153 8 H 3.378110 4.296461 2.152069 2.518337 3.806290 9 C 2.933317 3.618703 3.024193 3.775985 2.747589 10 H 3.546065 4.376761 3.230370 3.939027 3.379674 11 C 2.742745 3.496912 3.279198 4.258818 1.874680 12 H 3.373681 4.273243 3.724494 4.775273 2.287479 13 C 2.392320 3.326539 2.778611 3.815361 1.515923 14 H 2.569266 3.307425 2.946247 3.808311 2.124599 15 H 3.378055 4.243846 3.859088 4.913503 2.191600 16 C 2.883867 3.963943 2.481971 3.434014 2.512172 17 H 3.665840 4.758180 3.309619 4.263353 3.048241 18 H 3.636360 4.649184 3.068811 3.829575 3.408330 19 C 3.736200 4.164302 4.556362 5.450855 2.837831 20 C 4.130350 4.576676 4.368915 4.987919 3.900424 21 O 5.152481 5.527976 5.220741 5.676092 5.078466 22 O 4.429170 4.740545 5.441580 6.366745 3.347712 23 O 4.430830 4.745321 5.064029 5.794919 3.885763 6 7 8 9 10 6 H 0.000000 7 C 3.817777 0.000000 8 H 4.906155 1.098184 0.000000 9 C 3.457920 2.816134 3.365114 0.000000 10 H 4.244697 2.583675 2.821763 1.098037 0.000000 11 C 2.404407 3.050799 3.880303 1.421543 2.089725 12 H 2.857866 3.125206 3.878934 2.172548 2.346817 13 C 2.225295 2.507911 3.504930 3.576189 3.799642 14 H 2.606235 2.971955 3.921617 4.487508 4.742192 15 H 2.542252 3.428578 4.340495 4.084613 4.274507 16 C 3.508798 1.494631 2.207213 3.358927 3.139375 17 H 3.981865 2.124457 2.554653 3.223983 2.777951 18 H 4.327066 2.139603 2.522832 4.442037 4.131631 19 C 2.782850 4.533209 5.351391 2.331852 3.173718 20 C 4.332381 4.261824 4.698042 1.469386 2.064739 21 O 5.529631 5.093389 5.325806 2.492095 2.749920 22 O 2.904150 5.472125 6.367963 3.535310 4.345512 23 O 3.950838 5.075687 5.718701 2.362921 3.169741 11 12 13 14 15 11 C 0.000000 12 H 1.103127 0.000000 13 C 2.683035 2.436277 0.000000 14 H 3.684821 3.545807 1.116489 0.000000 15 H 2.937134 2.371884 1.110638 1.807099 0.000000 16 C 2.971782 2.580712 1.539195 2.168076 2.189084 17 H 2.837440 2.139477 2.206634 3.072488 2.410822 18 H 4.078384 3.612726 2.166157 2.323457 2.682693 19 C 1.518692 2.182849 3.878140 4.801023 3.900132 20 C 2.327235 3.081642 4.889304 5.824882 5.246394 21 O 3.527352 4.191680 6.035776 6.961707 6.415409 22 O 2.500636 2.885253 4.299560 5.127659 4.082368 23 O 2.378606 3.136970 5.005321 5.932881 5.156835 16 17 18 19 20 16 C 0.000000 17 H 1.115597 0.000000 18 H 1.116322 1.808806 0.000000 19 C 4.441762 4.248662 5.528040 0.000000 20 C 4.784070 4.507004 5.875057 2.280517 0.000000 21 O 5.767492 5.428866 6.818686 3.401206 1.222558 22 O 5.152326 4.980680 6.168808 1.225401 3.437677 23 O 5.301216 5.039433 6.416706 1.389261 1.444879 21 22 23 21 O 0.000000 22 O 4.472527 0.000000 23 O 2.268585 2.256298 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 1.565686 -0.018738 1.517260 2 1 0 1.425051 -0.147247 2.596152 3 6 0 2.148099 1.160887 1.008520 4 1 0 2.503520 1.947423 1.683322 5 6 0 1.132364 -1.025414 0.580724 6 1 0 0.789216 -1.953728 1.067286 7 6 0 2.161265 1.307082 -0.367990 8 1 0 2.396857 2.284348 -0.810094 9 6 0 -0.625108 0.945461 -0.178348 10 1 0 -0.321890 1.562877 -1.034235 11 6 0 -0.346509 -0.429878 -0.405529 12 1 0 0.026542 -0.728983 -1.399641 13 6 0 2.223563 -1.198466 -0.457235 14 1 0 3.156960 -1.453790 0.099656 15 1 0 2.000481 -2.023268 -1.166779 16 6 0 2.458247 0.116715 -1.221658 17 1 0 1.819812 0.177401 -2.134497 18 1 0 3.527792 0.150471 -1.539638 19 6 0 -1.632444 -1.153416 -0.045960 20 6 0 -2.084304 1.081734 -0.072181 21 8 0 -2.877288 2.010871 -0.122475 22 8 0 -1.891313 -2.349227 0.022093 23 8 0 -2.647587 -0.228057 0.161987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3386846 0.6200012 0.5008827 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 451.7004018062 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001730 0.004318 -0.000498 Ang= 0.54 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) = 0.340157851479E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0007 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 0.008538716 -0.001209571 0.002984684 2 1 -0.000161020 0.000684361 -0.004994364 3 6 0.008343888 -0.013347603 -0.012329997 4 1 0.001336138 0.004393377 -0.006352335 5 6 -0.000803547 0.014979363 -0.004575672 6 1 0.005888569 -0.005450407 -0.004065467 7 6 -0.024181234 -0.001131193 0.031341428 8 1 0.006260092 0.002770575 -0.006983405 9 6 0.069246351 -0.004324308 0.003013310 10 1 -0.013590327 0.021283172 0.012796985 11 6 -0.034746616 -0.014924906 0.006771818 12 1 -0.001440709 -0.004411569 0.006584875 13 6 0.011939465 0.011339918 -0.005926021 14 1 -0.001501281 -0.003482832 0.005092229 15 1 0.002944539 -0.003082299 -0.001729571 16 6 -0.004559719 -0.003636644 -0.024062412 17 1 0.004728636 -0.003063012 0.001180437 18 1 0.000552889 0.003667670 0.003969798 19 6 -0.008250558 -0.006775614 0.004290366 20 6 -0.035667640 0.001628575 -0.010542751 21 8 -0.000925246 -0.009550102 0.001463368 22 8 -0.000214466 0.008225264 -0.003229271 23 8 0.006263080 0.005417787 0.005301967 ------------------------------------------------------------------- Cartesian Forces: Max 0.069246351 RMS 0.013490025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030623131 RMS 0.004812506 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 --- -0.05064 -0.01204 0.00269 0.00301 0.00505 Eigenvalues --- 0.00726 0.00956 0.01084 0.01445 0.01572 Eigenvalues --- 0.01939 0.02146 0.02501 0.02606 0.02847 Eigenvalues --- 0.02904 0.03104 0.03407 0.03572 0.03651 Eigenvalues --- 0.03871 0.03956 0.04217 0.04444 0.05032 Eigenvalues --- 0.05707 0.06121 0.06432 0.06560 0.06854 Eigenvalues --- 0.07178 0.08029 0.08663 0.09347 0.09697 Eigenvalues --- 0.10882 0.13321 0.14068 0.14839 0.15769 Eigenvalues --- 0.18705 0.20493 0.22710 0.23966 0.26745 Eigenvalues --- 0.31310 0.34118 0.37129 0.38174 0.39739 Eigenvalues --- 0.39800 0.39963 0.40444 0.40475 0.41155 Eigenvalues --- 0.41372 0.42349 0.43902 0.45571 0.56151 Eigenvalues --- 0.63189 0.93113 0.94220 Eigenvectors required to have negative eigenvalues: R7 R10 R3 D56 A25 1 0.74759 0.48698 -0.15496 -0.10750 -0.09401 D58 D35 R5 D36 D7 1 -0.09045 -0.08670 -0.07814 -0.07574 -0.07098 RFO step: Lambda0=6.464773642D-03 Lambda=-3.60748324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04301877 RMS(Int)= 0.00285630 Iteration 2 RMS(Cart)= 0.00450465 RMS(Int)= 0.00062007 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00062006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07035 0.00226 0.00000 0.00380 0.00380 2.07415 R2 2.66548 -0.00351 0.00000 0.00946 0.00964 2.67512 R3 2.72426 -0.00937 0.00000 -0.02415 -0.02446 2.69981 R4 2.07037 0.00217 0.00000 0.00457 0.00457 2.07493 R5 2.61598 -0.00267 0.00000 -0.01582 -0.01534 2.60064 R6 2.08407 0.00366 0.00000 0.00817 0.00817 2.09224 R7 3.54263 -0.03062 0.00000 -0.07830 -0.07822 3.46441 R8 2.86468 0.00003 0.00000 0.00418 0.00443 2.86911 R9 2.07527 0.00293 0.00000 0.00334 0.00334 2.07861 R10 5.32172 -0.00908 0.00000 0.23413 0.23353 5.55525 R11 2.82444 -0.00503 0.00000 -0.01090 -0.01061 2.81383 R12 2.07499 0.00736 0.00000 -0.00505 -0.00505 2.06994 R13 2.68633 0.01232 0.00000 0.00542 0.00514 2.69146 R14 2.77674 -0.00161 0.00000 -0.00966 -0.00957 2.76716 R15 2.08461 0.00447 0.00000 0.00918 0.00918 2.09378 R16 2.86991 -0.00342 0.00000 -0.00349 -0.00352 2.86639 R17 2.10986 0.00482 0.00000 0.00603 0.00603 2.11588 R18 2.09880 0.00414 0.00000 0.00612 0.00612 2.10492 R19 2.90866 -0.00402 0.00000 -0.00935 -0.00895 2.89971 R20 2.10817 0.00438 0.00000 0.00599 0.00599 2.11416 R21 2.10954 0.00423 0.00000 0.00729 0.00729 2.11683 R22 2.31567 -0.00748 0.00000 -0.00379 -0.00379 2.31188 R23 2.62532 -0.00312 0.00000 0.03177 0.03179 2.65711 R24 2.31030 -0.00792 0.00000 0.00110 0.00110 2.31140 R25 2.73043 -0.00783 0.00000 -0.02372 -0.02369 2.70674 A1 2.10167 0.00113 0.00000 -0.00304 -0.00287 2.09880 A2 2.11677 -0.00081 0.00000 0.00318 0.00335 2.12013 A3 2.06439 -0.00034 0.00000 -0.00068 -0.00122 2.06317 A4 2.10854 -0.00146 0.00000 -0.01391 -0.01410 2.09444 A5 2.03856 0.00368 0.00000 0.01953 0.01985 2.05841 A6 2.13359 -0.00229 0.00000 -0.00644 -0.00664 2.12695 A7 1.97654 0.00187 0.00000 0.02111 0.02127 1.99780 A8 1.93591 -0.00049 0.00000 -0.01425 -0.01429 1.92162 A9 1.88406 0.00423 0.00000 0.01934 0.01850 1.90256 A10 1.82766 -0.00266 0.00000 -0.02530 -0.02562 1.80204 A11 2.01525 0.00165 0.00000 -0.01031 -0.01044 2.00482 A12 1.81717 -0.00564 0.00000 0.00536 0.00608 1.82325 A13 2.09016 0.00135 0.00000 0.00546 0.00421 2.09437 A14 1.48074 -0.00627 0.00000 -0.06425 -0.06333 1.41741 A15 2.07798 0.00182 0.00000 0.01999 0.01754 2.09552 A16 1.93226 -0.00161 0.00000 0.00840 0.00843 1.94069 A17 2.02214 0.00182 0.00000 0.01283 0.01238 2.03452 A18 1.70398 -0.00303 0.00000 -0.02730 -0.02721 1.67677 A19 1.16155 -0.00510 0.00000 -0.05484 -0.05087 1.11068 A20 1.49027 -0.00371 0.00000 -0.04820 -0.04768 1.44259 A21 2.91990 0.00706 0.00000 0.04605 0.04575 2.96565 A22 1.94478 0.00705 0.00000 0.04121 0.03710 1.98188 A23 1.85293 0.00862 0.00000 0.06461 0.06431 1.91724 A24 1.87119 -0.00306 0.00000 0.00232 0.00215 1.87334 A25 1.95830 0.00372 0.00000 0.03564 0.03556 1.99386 A26 1.69229 -0.00370 0.00000 -0.01438 -0.01464 1.67765 A27 1.97367 -0.00283 0.00000 -0.02555 -0.02558 1.94809 A28 2.06307 0.00092 0.00000 -0.00107 -0.00110 2.06196 A29 1.83087 -0.00053 0.00000 0.00041 0.00069 1.83156 A30 1.95038 0.00220 0.00000 0.00292 0.00282 1.95320 A31 1.86123 0.00061 0.00000 0.00306 0.00300 1.86423 A32 1.95803 -0.00093 0.00000 -0.01038 -0.01036 1.94767 A33 1.93078 0.00136 0.00000 0.01160 0.01157 1.94235 A34 1.89309 -0.00042 0.00000 -0.00423 -0.00424 1.88886 A35 1.89194 -0.00178 0.00000 -0.00293 -0.00315 1.88879 A36 1.92612 0.00105 0.00000 0.00270 0.00292 1.92904 A37 1.94611 0.00043 0.00000 0.00270 0.00241 1.94852 A38 1.88632 0.00140 0.00000 0.00991 0.00994 1.89626 A39 1.90602 -0.00159 0.00000 -0.00983 -0.00970 1.89632 A40 1.94507 0.00016 0.00000 -0.00007 -0.00002 1.94505 A41 1.88955 0.00020 0.00000 0.00342 0.00349 1.89304 A42 1.88976 -0.00068 0.00000 -0.00678 -0.00680 1.88296 A43 2.28755 0.00591 0.00000 0.01334 0.01341 2.30096 A44 1.91434 -0.00152 0.00000 -0.00897 -0.00910 1.90523 A45 2.07981 -0.00439 0.00000 -0.00440 -0.00432 2.07549 A46 2.36262 0.00574 0.00000 0.00650 0.00647 2.36909 A47 1.89103 0.00103 0.00000 0.00925 0.00932 1.90035 A48 2.02945 -0.00676 0.00000 -0.01581 -0.01584 2.01361 A49 1.86992 0.00541 0.00000 0.00025 0.00014 1.87006 D1 0.04195 -0.00118 0.00000 -0.01549 -0.01548 0.02647 D2 -3.02543 -0.00024 0.00000 -0.00307 -0.00311 -3.02854 D3 -3.12795 -0.00214 0.00000 -0.03671 -0.03658 3.11865 D4 0.08785 -0.00119 0.00000 -0.02428 -0.02420 0.06364 D5 -0.13498 0.00011 0.00000 -0.03290 -0.03260 -0.16759 D6 1.91406 -0.00237 0.00000 -0.06094 -0.06121 1.85285 D7 -2.38868 -0.00698 0.00000 -0.05118 -0.05125 -2.43993 D8 3.03518 0.00104 0.00000 -0.01139 -0.01113 3.02405 D9 -1.19896 -0.00144 0.00000 -0.03943 -0.03973 -1.23870 D10 0.78148 -0.00605 0.00000 -0.02966 -0.02977 0.75171 D11 2.91016 -0.00352 0.00000 -0.01866 -0.01840 2.89175 D12 0.97389 0.00180 0.00000 0.00806 0.00743 0.98132 D13 -0.69945 0.00876 0.00000 0.07527 0.07578 -0.62366 D14 -0.15608 -0.00260 0.00000 -0.00572 -0.00547 -0.16155 D15 -2.09235 0.00271 0.00000 0.02100 0.02036 -2.07198 D16 2.51751 0.00968 0.00000 0.08821 0.08871 2.60622 D17 0.14749 0.00120 0.00000 -0.01730 -0.01762 0.12987 D18 2.31763 0.00172 0.00000 -0.01165 -0.01225 2.30537 D19 -1.91924 0.00123 0.00000 -0.02522 -0.02527 -1.94451 D20 2.28551 0.00154 0.00000 -0.01545 -0.01531 2.27020 D21 -1.82754 0.00206 0.00000 -0.00980 -0.00995 -1.83748 D22 0.21878 0.00156 0.00000 -0.02337 -0.02296 0.19582 D23 -1.87480 -0.00043 0.00000 -0.03618 -0.03580 -1.91060 D24 0.29533 0.00010 0.00000 -0.03053 -0.03043 0.26490 D25 2.34165 -0.00040 0.00000 -0.04410 -0.04344 2.29820 D26 0.98507 0.00426 0.00000 0.03370 0.03368 1.01874 D27 3.05528 0.00361 0.00000 0.02463 0.02461 3.07989 D28 -1.06881 0.00530 0.00000 0.02922 0.02941 -1.03940 D29 -1.24660 -0.00319 0.00000 -0.00339 -0.00318 -1.24977 D30 0.82362 -0.00383 0.00000 -0.01247 -0.01225 0.81137 D31 2.98272 -0.00214 0.00000 -0.00788 -0.00745 2.97527 D32 3.04343 0.00281 0.00000 0.02889 0.02891 3.07234 D33 -1.16954 0.00216 0.00000 0.01981 0.01984 -1.14970 D34 0.98955 0.00385 0.00000 0.02440 0.02465 1.01420 D35 2.64034 -0.00644 0.00000 -0.09551 -0.09723 2.54310 D36 -1.62256 0.00498 0.00000 -0.00745 -0.00739 -1.62995 D37 1.64500 -0.00295 0.00000 -0.00042 -0.00060 1.64440 D38 0.54752 -0.00531 0.00000 -0.07764 -0.07891 0.46861 D39 2.56780 0.00611 0.00000 0.01042 0.01093 2.57874 D40 -0.44782 -0.00182 0.00000 0.01745 0.01772 -0.43010 D41 -1.57145 -0.00516 0.00000 -0.08116 -0.08190 -1.65336 D42 0.44883 0.00625 0.00000 0.00690 0.00794 0.45677 D43 -2.56678 -0.00167 0.00000 0.01393 0.01472 -2.55206 D44 0.35141 -0.00926 0.00000 -0.06940 -0.06966 0.28174 D45 2.49498 -0.00784 0.00000 -0.06102 -0.06128 2.43369 D46 -1.73601 -0.00873 0.00000 -0.06893 -0.06919 -1.80519 D47 3.04273 0.00243 0.00000 0.01893 0.01918 3.06191 D48 -1.09688 0.00386 0.00000 0.02731 0.02756 -1.06932 D49 0.95532 0.00296 0.00000 0.01939 0.01966 0.97498 D50 -1.19003 -0.00060 0.00000 0.01721 0.01719 -1.17284 D51 0.95354 0.00082 0.00000 0.02559 0.02557 0.97911 D52 3.00574 -0.00007 0.00000 0.01767 0.01767 3.02341 D53 0.75211 0.00208 0.00000 0.01104 0.01071 0.76282 D54 -1.19492 0.00357 0.00000 0.00426 0.00419 -1.19073 D55 2.90144 0.00043 0.00000 0.00076 0.00060 2.90204 D56 1.84432 -0.00747 0.00000 -0.08551 -0.08663 1.75768 D57 -0.10271 -0.00599 0.00000 -0.09229 -0.09316 -0.19587 D58 -2.28954 -0.00912 0.00000 -0.09579 -0.09674 -2.38628 D59 -2.41841 0.00483 0.00000 0.01532 0.01536 -2.40305 D60 1.91775 0.00631 0.00000 0.00854 0.00884 1.92659 D61 -0.26908 0.00318 0.00000 0.00505 0.00525 -0.26382 D62 0.14681 0.00372 0.00000 -0.02333 -0.02288 0.12394 D63 -2.97955 0.00325 0.00000 -0.01869 -0.01856 -2.99811 D64 -0.78272 0.00637 0.00000 0.06608 0.06548 -0.71724 D65 2.37410 0.00590 0.00000 0.07072 0.06980 2.44390 D66 -2.86330 -0.00473 0.00000 -0.01640 -0.01639 -2.87969 D67 0.29353 -0.00520 0.00000 -0.01176 -0.01208 0.28145 D68 -0.90185 0.00233 0.00000 0.03236 0.03228 -0.86958 D69 2.30017 0.00248 0.00000 0.03341 0.03303 2.33320 D70 -3.04126 -0.00025 0.00000 0.00307 0.00310 -3.03816 D71 0.16076 -0.00010 0.00000 0.00411 0.00386 0.16462 D72 0.98608 -0.00250 0.00000 0.00217 0.00210 0.98818 D73 -2.09509 -0.00235 0.00000 0.00321 0.00285 -2.09223 D74 0.52349 -0.00009 0.00000 0.01262 0.01243 0.53592 D75 -1.58609 -0.00228 0.00000 -0.00187 -0.00199 -1.58808 D76 2.62062 -0.00167 0.00000 0.00433 0.00417 2.62479 D77 -1.51147 -0.00054 0.00000 0.00415 0.00414 -1.50732 D78 2.66214 -0.00273 0.00000 -0.01034 -0.01028 2.65186 D79 0.58567 -0.00212 0.00000 -0.00413 -0.00412 0.58155 D80 2.70084 0.00043 0.00000 0.00949 0.00950 2.71034 D81 0.59126 -0.00176 0.00000 -0.00500 -0.00492 0.58634 D82 -1.48521 -0.00115 0.00000 0.00120 0.00124 -1.48397 D83 0.01846 -0.00295 0.00000 -0.01276 -0.01263 0.00583 D84 -3.07097 -0.00322 0.00000 -0.01259 -0.01273 -3.08370 D85 -0.18827 0.00396 0.00000 0.01518 0.01529 -0.17298 D86 2.96526 0.00348 0.00000 0.01865 0.01846 2.98371 Item Value Threshold Converged? Maximum Force 0.030623 0.000450 NO RMS Force 0.004813 0.000300 NO Maximum Displacement 0.202677 0.001800 NO RMS Displacement 0.044839 0.001200 NO Predicted change in Energy=-1.357632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269378 1.302189 1.301193 2 1 0 -3.236000 1.286376 0.781481 3 6 0 -1.854568 2.460919 2.000643 4 1 0 -2.511413 3.339638 2.045687 5 6 0 -1.372815 0.191387 1.242815 6 1 0 -1.801801 -0.720512 0.784312 7 6 0 -0.580060 2.479180 2.519500 8 1 0 -0.137406 3.427726 2.857458 9 6 0 0.087180 1.937005 -0.291682 10 1 0 0.796903 2.557874 0.265672 11 6 0 0.045928 0.583582 0.149977 12 1 0 0.832801 0.237839 0.849204 13 6 0 -0.750898 -0.014656 2.612449 14 1 0 -1.594368 -0.185232 3.328788 15 1 0 -0.090477 -0.911414 2.632070 16 6 0 0.020275 1.231521 3.067320 17 1 0 1.093810 1.184440 2.755967 18 1 0 -0.011684 1.279789 4.186003 19 6 0 0.016457 -0.242157 -1.122049 20 6 0 0.447440 1.922024 -1.710915 21 8 0 0.838640 2.747687 -2.524131 22 8 0 -0.115942 -1.443407 -1.312216 23 8 0 0.257522 0.598056 -2.223408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097592 0.000000 3 C 1.415610 2.185008 0.000000 4 H 2.182670 2.517763 1.098008 0.000000 5 C 1.428676 2.209816 2.440730 3.442745 0.000000 6 H 2.139420 2.466685 3.406428 4.310387 1.107165 7 C 2.392358 3.390798 1.376197 2.166797 2.737222 8 H 3.388978 4.300738 2.148835 2.510505 3.821936 9 C 2.914380 3.552256 3.049529 3.766080 2.744714 10 H 3.471474 4.259939 3.170146 3.837260 3.356002 11 C 2.683717 3.415226 3.249806 4.210648 1.833288 12 H 3.310688 4.202281 3.672853 4.715559 2.240945 13 C 2.399845 3.349756 2.778645 3.830394 1.518266 14 H 2.603690 3.368881 2.972169 3.861609 2.131246 15 H 3.379184 4.260197 3.857894 4.927090 2.188741 16 C 2.892527 3.978869 2.482792 3.449251 2.520198 17 H 3.666234 4.759857 3.300431 4.259930 3.059416 18 H 3.663307 4.689033 3.093071 3.882341 3.420476 19 C 3.671805 4.066733 4.534155 5.408691 2.776800 20 C 4.103424 4.492640 4.400603 4.987634 3.877235 21 O 5.136375 5.446576 5.273441 5.697061 5.061135 22 O 4.359529 4.644356 5.407552 6.315957 3.283362 23 O 4.393614 4.659167 5.076789 5.780004 3.852023 6 7 8 9 10 6 H 0.000000 7 C 3.839474 0.000000 8 H 4.927071 1.099953 0.000000 9 C 3.433426 2.939712 3.491385 0.000000 10 H 4.215456 2.642340 2.889106 1.095367 0.000000 11 C 2.348861 3.098353 3.931058 1.424261 2.115461 12 H 2.804243 3.132040 3.892270 2.178242 2.392563 13 C 2.223672 2.501409 3.505196 3.597963 3.810638 14 H 2.608431 2.963589 3.924074 4.520984 4.756625 15 H 2.525724 3.427608 4.345244 4.085753 4.292230 16 C 3.513192 1.489014 2.211837 3.432941 3.195559 17 H 3.987585 2.129344 2.560962 3.296638 2.859378 18 H 4.333270 2.130452 2.528729 4.526740 4.201941 19 C 2.677517 4.585017 5.415551 2.333080 3.221031 20 C 4.274136 4.388916 4.845535 1.464320 2.105547 21 O 5.472306 5.246238 5.511499 2.491129 2.796564 22 O 2.785700 5.503103 6.412065 3.536939 4.396961 23 O 3.876314 5.170623 5.829082 2.356558 3.213617 11 12 13 14 15 11 C 0.000000 12 H 1.107983 0.000000 13 C 2.656424 2.383462 0.000000 14 H 3.658755 3.495494 1.119678 0.000000 15 H 2.900759 2.313404 1.113874 1.809542 0.000000 16 C 2.988540 2.562741 1.534461 2.163937 2.189493 17 H 2.872328 2.144744 2.204853 3.070900 2.410497 18 H 4.096038 3.596254 2.167509 2.320774 2.687432 19 C 1.516827 2.186927 3.819302 4.733703 3.814806 20 C 2.327135 3.088558 4.886535 5.831647 5.213371 21 O 3.530240 4.204612 6.044967 6.984139 6.390515 22 O 2.504575 2.898006 4.224630 5.030673 3.980082 23 O 2.382843 3.146688 4.977735 5.905076 5.096594 16 17 18 19 20 16 C 0.000000 17 H 1.118765 0.000000 18 H 1.120180 1.810030 0.000000 19 C 4.441008 4.270231 5.522004 0.000000 20 C 4.846730 4.573277 5.949529 2.283898 0.000000 21 O 5.850881 5.512557 6.921248 3.403085 1.223142 22 O 5.133628 4.991913 6.136536 1.223394 3.435474 23 O 5.333795 5.083050 6.451184 1.406081 1.432344 21 22 23 21 O 0.000000 22 O 4.466008 0.000000 23 O 2.247008 2.266565 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 1.512610 0.010476 1.512280 2 1 0 1.306283 -0.079576 2.586537 3 6 0 2.148335 1.168132 1.002734 4 1 0 2.459475 1.969387 1.685965 5 6 0 1.098120 -0.995366 0.586216 6 1 0 0.715899 -1.922013 1.056371 7 6 0 2.261976 1.293016 -0.363065 8 1 0 2.528502 2.263809 -0.806260 9 6 0 -0.654574 0.972004 -0.182532 10 1 0 -0.286137 1.633956 -0.973671 11 6 0 -0.333060 -0.399532 -0.392381 12 1 0 0.068112 -0.696830 -1.381471 13 6 0 2.197423 -1.206391 -0.439519 14 1 0 3.116750 -1.501958 0.127188 15 1 0 1.945217 -2.028572 -1.147422 16 6 0 2.501205 0.088371 -1.204947 17 1 0 1.880301 0.170744 -2.131946 18 1 0 3.578270 0.074333 -1.512416 19 6 0 -1.601143 -1.156007 -0.045285 20 6 0 -2.112835 1.069346 -0.091789 21 8 0 -2.935423 1.973016 -0.144761 22 8 0 -1.840616 -2.352896 0.037205 23 8 0 -2.651588 -0.238567 0.133412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532614 0.6157765 0.4987029 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 451.8276664140 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004207 0.004054 -0.001264 Ang= 0.69 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) = 0.213924500750E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0005 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 0.003131657 0.002221115 0.004233704 2 1 0.000779405 0.001125828 -0.004130235 3 6 0.005029264 -0.008489372 -0.010766477 4 1 0.001829678 0.003215847 -0.005443585 5 6 0.003046254 0.007544339 -0.004352611 6 1 0.004136277 -0.003658689 -0.002159013 7 6 -0.020900268 -0.000252593 0.026364252 8 1 0.004782005 0.001353865 -0.004587913 9 6 0.064643299 -0.009281812 0.003180189 10 1 -0.014750774 0.018419228 0.008491670 11 6 -0.028952888 -0.010473339 0.006093580 12 1 -0.000635660 -0.002378183 0.003565401 13 6 0.008232895 0.007467061 -0.003618250 14 1 -0.000521899 -0.003220378 0.003023894 15 1 0.002088242 -0.001500589 -0.001363082 16 6 -0.002076517 -0.002352596 -0.018368038 17 1 0.002779704 -0.002219177 0.001078739 18 1 0.000771828 0.002340975 0.002375689 19 6 -0.003332093 0.003703149 -0.006520294 20 6 -0.031500375 0.004067634 -0.008693263 21 8 0.000073252 -0.005127136 0.001459044 22 8 -0.000360969 0.007229593 -0.003360835 23 8 0.001707683 -0.009734770 0.013497435 ------------------------------------------------------------------- Cartesian Forces: Max 0.064643299 RMS 0.011780239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023034140 RMS 0.003771425 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 --- -0.04952 -0.01054 0.00241 0.00300 0.00520 Eigenvalues --- 0.00722 0.00954 0.01061 0.01431 0.01581 Eigenvalues --- 0.01947 0.02144 0.02480 0.02597 0.02821 Eigenvalues --- 0.02860 0.03072 0.03389 0.03570 0.03656 Eigenvalues --- 0.03856 0.03887 0.04180 0.04362 0.04948 Eigenvalues --- 0.05710 0.06140 0.06404 0.06507 0.06849 Eigenvalues --- 0.07822 0.07976 0.08568 0.09322 0.09676 Eigenvalues --- 0.10825 0.13222 0.14040 0.14760 0.16403 Eigenvalues --- 0.18767 0.20430 0.22681 0.23932 0.26741 Eigenvalues --- 0.31243 0.34107 0.37121 0.38169 0.39736 Eigenvalues --- 0.39799 0.39963 0.40438 0.40472 0.41151 Eigenvalues --- 0.41367 0.42333 0.43899 0.45544 0.56004 Eigenvalues --- 0.62917 0.93133 0.94231 Eigenvectors required to have negative eigenvalues: R7 R10 R3 D56 A25 1 0.76669 0.45746 -0.14991 -0.10447 -0.09998 D35 D58 R5 D36 D7 1 -0.08423 -0.08341 -0.07554 -0.07406 -0.07186 RFO step: Lambda0=3.672566401D-03 Lambda=-3.03188314D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04400150 RMS(Int)= 0.00232182 Iteration 2 RMS(Cart)= 0.00353205 RMS(Int)= 0.00057253 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00057253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07415 0.00125 0.00000 0.00191 0.00191 2.07605 R2 2.67512 -0.00338 0.00000 0.00539 0.00570 2.68081 R3 2.69981 -0.00288 0.00000 0.00701 0.00678 2.70659 R4 2.07493 0.00126 0.00000 0.00322 0.00322 2.07816 R5 2.60064 -0.00028 0.00000 -0.00982 -0.00930 2.59133 R6 2.09224 0.00230 0.00000 0.00603 0.00603 2.09827 R7 3.46441 -0.02303 0.00000 -0.07942 -0.07930 3.38512 R8 2.86911 -0.00008 0.00000 0.00142 0.00166 2.87077 R9 2.07861 0.00168 0.00000 0.00193 0.00193 2.08054 R10 5.55525 -0.00489 0.00000 0.22626 0.22551 5.78076 R11 2.81383 -0.00249 0.00000 -0.00488 -0.00465 2.80918 R12 2.06994 0.00520 0.00000 -0.00469 -0.00469 2.06526 R13 2.69146 0.00693 0.00000 0.00456 0.00460 2.69606 R14 2.76716 -0.00176 0.00000 -0.01431 -0.01424 2.75292 R15 2.09378 0.00254 0.00000 0.00591 0.00591 2.09970 R16 2.86639 -0.00197 0.00000 0.01022 0.01021 2.87660 R17 2.11588 0.00282 0.00000 0.00390 0.00390 2.11979 R18 2.10492 0.00242 0.00000 0.00457 0.00457 2.10949 R19 2.89971 -0.00238 0.00000 -0.00583 -0.00538 2.89434 R20 2.11416 0.00246 0.00000 0.00378 0.00378 2.11793 R21 2.11683 0.00245 0.00000 0.00518 0.00518 2.12201 R22 2.31188 -0.00654 0.00000 0.00399 0.00399 2.31587 R23 2.65711 -0.01572 0.00000 -0.08990 -0.09003 2.56708 R24 2.31140 -0.00441 0.00000 -0.00382 -0.00382 2.30758 R25 2.70674 -0.00147 0.00000 0.04599 0.04592 2.75265 A1 2.09880 0.00074 0.00000 -0.00017 -0.00005 2.09874 A2 2.12013 -0.00038 0.00000 -0.00066 -0.00056 2.11957 A3 2.06317 -0.00042 0.00000 -0.00029 -0.00080 2.06237 A4 2.09444 -0.00109 0.00000 -0.01149 -0.01168 2.08276 A5 2.05841 0.00267 0.00000 0.01798 0.01832 2.07673 A6 2.12695 -0.00163 0.00000 -0.00723 -0.00742 2.11954 A7 1.99780 0.00161 0.00000 0.01562 0.01585 2.01365 A8 1.92162 -0.00071 0.00000 -0.01254 -0.01240 1.90922 A9 1.90256 0.00307 0.00000 0.01137 0.01059 1.91315 A10 1.80204 -0.00190 0.00000 -0.01721 -0.01750 1.78454 A11 2.00482 0.00078 0.00000 -0.00889 -0.00878 1.99604 A12 1.82325 -0.00383 0.00000 0.00851 0.00901 1.83226 A13 2.09437 0.00049 0.00000 0.00402 0.00333 2.09769 A14 1.41741 -0.00463 0.00000 -0.05803 -0.05736 1.36005 A15 2.09552 0.00118 0.00000 0.01524 0.01286 2.10838 A16 1.94069 -0.00060 0.00000 0.01488 0.01485 1.95554 A17 2.03452 0.00138 0.00000 0.00838 0.00809 2.04262 A18 1.67677 -0.00306 0.00000 -0.03083 -0.03062 1.64615 A19 1.11068 -0.00337 0.00000 -0.04335 -0.03943 1.07124 A20 1.44259 -0.00240 0.00000 -0.04148 -0.04109 1.40150 A21 2.96565 0.00601 0.00000 0.04240 0.04218 3.00783 A22 1.98188 0.00568 0.00000 0.04372 0.03963 2.02151 A23 1.91724 0.00683 0.00000 0.05837 0.05764 1.97488 A24 1.87334 -0.00341 0.00000 -0.00050 -0.00067 1.87267 A25 1.99386 0.00326 0.00000 0.03387 0.03362 2.02748 A26 1.67765 -0.00278 0.00000 -0.01284 -0.01308 1.66457 A27 1.94809 -0.00181 0.00000 -0.01585 -0.01546 1.93262 A28 2.06196 0.00045 0.00000 -0.00275 -0.00267 2.05929 A29 1.83156 -0.00076 0.00000 -0.00790 -0.00768 1.82388 A30 1.95320 0.00156 0.00000 0.00520 0.00500 1.95820 A31 1.86423 0.00052 0.00000 0.00368 0.00356 1.86779 A32 1.94767 -0.00071 0.00000 -0.00939 -0.00937 1.93829 A33 1.94235 0.00083 0.00000 0.01044 0.01054 1.95290 A34 1.88886 -0.00041 0.00000 -0.00438 -0.00436 1.88450 A35 1.88879 -0.00118 0.00000 -0.00114 -0.00132 1.88747 A36 1.92904 0.00087 0.00000 0.00068 0.00077 1.92981 A37 1.94852 0.00060 0.00000 0.00577 0.00562 1.95414 A38 1.89626 0.00100 0.00000 0.00791 0.00788 1.90414 A39 1.89632 -0.00112 0.00000 -0.00871 -0.00860 1.88772 A40 1.94505 -0.00004 0.00000 -0.00126 -0.00123 1.94382 A41 1.89304 0.00006 0.00000 0.00217 0.00217 1.89521 A42 1.88296 -0.00058 0.00000 -0.00662 -0.00663 1.87633 A43 2.30096 0.00435 0.00000 -0.00979 -0.00976 2.29120 A44 1.90523 0.00122 0.00000 0.01736 0.01728 1.92252 A45 2.07549 -0.00557 0.00000 -0.00750 -0.00746 2.06803 A46 2.36909 0.00342 0.00000 0.02063 0.02061 2.38970 A47 1.90035 -0.00076 0.00000 -0.01153 -0.01149 1.88886 A48 2.01361 -0.00265 0.00000 -0.00907 -0.00909 2.00452 A49 1.87006 0.00467 0.00000 0.00719 0.00698 1.87704 D1 0.02647 -0.00087 0.00000 -0.01382 -0.01389 0.01258 D2 -3.02854 -0.00009 0.00000 -0.00393 -0.00404 -3.03258 D3 3.11865 -0.00206 0.00000 -0.03943 -0.03939 3.07927 D4 0.06364 -0.00128 0.00000 -0.02954 -0.02953 0.03411 D5 -0.16759 -0.00042 0.00000 -0.03843 -0.03836 -0.20595 D6 1.85285 -0.00230 0.00000 -0.05897 -0.05917 1.79369 D7 -2.43993 -0.00556 0.00000 -0.04928 -0.04933 -2.48926 D8 3.02405 0.00075 0.00000 -0.01251 -0.01256 3.01149 D9 -1.23870 -0.00113 0.00000 -0.03305 -0.03336 -1.27206 D10 0.75171 -0.00438 0.00000 -0.02336 -0.02353 0.72817 D11 2.89175 -0.00225 0.00000 -0.00828 -0.00811 2.88364 D12 0.98132 0.00100 0.00000 0.00674 0.00623 0.98755 D13 -0.62366 0.00737 0.00000 0.07797 0.07832 -0.54534 D14 -0.16155 -0.00149 0.00000 0.00200 0.00214 -0.15941 D15 -2.07198 0.00177 0.00000 0.01701 0.01649 -2.05550 D16 2.60622 0.00814 0.00000 0.08824 0.08858 2.69480 D17 0.12987 0.00077 0.00000 -0.01934 -0.01966 0.11021 D18 2.30537 0.00101 0.00000 -0.01561 -0.01615 2.28922 D19 -1.94451 0.00080 0.00000 -0.02118 -0.02159 -1.96610 D20 2.27020 0.00119 0.00000 -0.01739 -0.01725 2.25295 D21 -1.83748 0.00143 0.00000 -0.01366 -0.01374 -1.85123 D22 0.19582 0.00122 0.00000 -0.01923 -0.01918 0.17664 D23 -1.91060 -0.00040 0.00000 -0.03124 -0.03090 -1.94150 D24 0.26490 -0.00016 0.00000 -0.02751 -0.02740 0.23750 D25 2.29820 -0.00037 0.00000 -0.03308 -0.03283 2.26537 D26 1.01874 0.00369 0.00000 0.03511 0.03505 1.05380 D27 3.07989 0.00312 0.00000 0.02685 0.02678 3.10667 D28 -1.03940 0.00434 0.00000 0.02854 0.02861 -1.01078 D29 -1.24977 -0.00193 0.00000 0.01078 0.01089 -1.23888 D30 0.81137 -0.00250 0.00000 0.00252 0.00262 0.81399 D31 2.97527 -0.00128 0.00000 0.00421 0.00445 2.97972 D32 3.07234 0.00231 0.00000 0.03041 0.03049 3.10283 D33 -1.14970 0.00173 0.00000 0.02215 0.02222 -1.12748 D34 1.01420 0.00296 0.00000 0.02384 0.02405 1.03825 D35 2.54310 -0.00652 0.00000 -0.10888 -0.11023 2.43287 D36 -1.62995 0.00338 0.00000 -0.00979 -0.01014 -1.64009 D37 1.64440 -0.00261 0.00000 -0.01097 -0.01135 1.63305 D38 0.46861 -0.00537 0.00000 -0.09300 -0.09375 0.37486 D39 2.57874 0.00454 0.00000 0.00609 0.00634 2.58508 D40 -0.43010 -0.00145 0.00000 0.00492 0.00514 -0.42496 D41 -1.65336 -0.00512 0.00000 -0.09184 -0.09216 -1.74551 D42 0.45677 0.00478 0.00000 0.00725 0.00793 0.46471 D43 -2.55206 -0.00121 0.00000 0.00608 0.00673 -2.54533 D44 0.28174 -0.00715 0.00000 -0.06670 -0.06698 0.21476 D45 2.43369 -0.00612 0.00000 -0.05895 -0.05918 2.37451 D46 -1.80519 -0.00687 0.00000 -0.06728 -0.06751 -1.87270 D47 3.06191 0.00196 0.00000 0.01570 0.01579 3.07771 D48 -1.06932 0.00300 0.00000 0.02345 0.02359 -1.04573 D49 0.97498 0.00224 0.00000 0.01512 0.01526 0.99024 D50 -1.17284 -0.00011 0.00000 0.01737 0.01737 -1.15547 D51 0.97911 0.00093 0.00000 0.02512 0.02516 1.00427 D52 3.02341 0.00017 0.00000 0.01680 0.01683 3.04025 D53 0.76282 0.00145 0.00000 0.00858 0.00847 0.77129 D54 -1.19073 0.00238 0.00000 0.00195 0.00222 -1.18851 D55 2.90204 0.00063 0.00000 0.00363 0.00390 2.90594 D56 1.75768 -0.00643 0.00000 -0.08649 -0.08769 1.67000 D57 -0.19587 -0.00550 0.00000 -0.09312 -0.09393 -0.28980 D58 -2.38628 -0.00726 0.00000 -0.09143 -0.09226 -2.47853 D59 -2.40305 0.00339 0.00000 0.01459 0.01442 -2.38863 D60 1.92659 0.00432 0.00000 0.00796 0.00817 1.93476 D61 -0.26382 0.00256 0.00000 0.00964 0.00985 -0.25397 D62 0.12394 0.00274 0.00000 -0.01640 -0.01612 0.10782 D63 -2.99811 0.00219 0.00000 -0.01858 -0.01827 -3.01638 D64 -0.71724 0.00533 0.00000 0.07119 0.07083 -0.64641 D65 2.44390 0.00479 0.00000 0.06901 0.06868 2.51258 D66 -2.87969 -0.00368 0.00000 -0.01839 -0.01824 -2.89794 D67 0.28145 -0.00422 0.00000 -0.02057 -0.02039 0.26106 D68 -0.86958 0.00220 0.00000 0.03148 0.03152 -0.83806 D69 2.33320 0.00241 0.00000 0.03008 0.03013 2.36333 D70 -3.03816 -0.00023 0.00000 0.00449 0.00453 -3.03362 D71 0.16462 -0.00002 0.00000 0.00309 0.00315 0.16777 D72 0.98818 -0.00129 0.00000 0.01031 0.01024 0.99842 D73 -2.09223 -0.00108 0.00000 0.00891 0.00885 -2.08338 D74 0.53592 0.00004 0.00000 0.01471 0.01453 0.55045 D75 -1.58808 -0.00164 0.00000 0.00134 0.00122 -1.58686 D76 2.62479 -0.00094 0.00000 0.00886 0.00872 2.63352 D77 -1.50732 -0.00036 0.00000 0.00500 0.00495 -1.50238 D78 2.65186 -0.00204 0.00000 -0.00837 -0.00836 2.64350 D79 0.58155 -0.00134 0.00000 -0.00085 -0.00086 0.58069 D80 2.71034 0.00036 0.00000 0.01060 0.01059 2.72092 D81 0.58634 -0.00132 0.00000 -0.00276 -0.00272 0.58362 D82 -1.48397 -0.00062 0.00000 0.00476 0.00478 -1.47919 D83 0.00583 -0.00215 0.00000 -0.01476 -0.01475 -0.00892 D84 -3.08370 -0.00233 0.00000 -0.01571 -0.01569 -3.09939 D85 -0.17298 0.00300 0.00000 0.02009 0.02011 -0.15287 D86 2.98371 0.00250 0.00000 0.01802 0.01810 3.00182 Item Value Threshold Converged? Maximum Force 0.023034 0.000450 NO RMS Force 0.003771 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.045485 0.001200 NO Predicted change in Energy=-1.257128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243990 1.326600 1.280727 2 1 0 -3.185935 1.335828 0.715414 3 6 0 -1.841135 2.470352 2.016960 4 1 0 -2.486737 3.360575 2.025324 5 6 0 -1.348885 0.209984 1.222965 6 1 0 -1.759744 -0.705051 0.746735 7 6 0 -0.603067 2.479082 2.606455 8 1 0 -0.169492 3.423648 2.969713 9 6 0 0.088320 1.951364 -0.326334 10 1 0 0.721110 2.634284 0.246028 11 6 0 0.030965 0.608643 0.152482 12 1 0 0.815365 0.275287 0.865335 13 6 0 -0.730675 -0.019387 2.591546 14 1 0 -1.573222 -0.232254 3.300849 15 1 0 -0.055072 -0.907976 2.582628 16 6 0 0.015920 1.219228 3.095807 17 1 0 1.094357 1.198155 2.791441 18 1 0 -0.018225 1.225479 4.218192 19 6 0 -0.000804 -0.244425 -1.107854 20 6 0 0.439873 1.892844 -1.738852 21 8 0 0.823522 2.673848 -2.595577 22 8 0 -0.149918 -1.450760 -1.264028 23 8 0 0.247617 0.524506 -2.199820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098601 0.000000 3 C 1.418626 2.188528 0.000000 4 H 2.179542 2.510844 1.099713 0.000000 5 C 1.432265 2.213569 2.445813 3.444519 0.000000 6 H 2.155747 2.490017 3.421005 4.323496 1.110355 7 C 2.403830 3.399157 1.371274 2.159388 2.760270 8 H 3.399092 4.305785 2.147301 2.503093 3.843141 9 C 2.900456 3.490683 3.079475 3.761261 2.738301 10 H 3.401831 4.143828 3.119001 3.739475 3.334144 11 C 2.638905 3.345764 3.232181 4.173665 1.791326 12 H 3.261513 4.142177 3.633392 4.665667 2.194571 13 C 2.412478 3.374134 2.786049 3.850779 1.519147 14 H 2.638342 3.426980 3.004035 3.920445 2.136235 15 H 3.388162 4.280589 3.863043 4.944098 2.184598 16 C 2.900559 3.991459 2.485533 3.463321 2.527608 17 H 3.666513 4.759175 3.291720 4.252908 3.066925 18 H 3.686863 4.723983 3.117392 3.932029 3.431220 19 C 3.633913 3.995819 4.530043 5.384486 2.730664 20 C 4.079413 4.413635 4.432001 4.988817 3.847601 21 O 5.123518 5.369237 5.330788 5.725568 5.036988 22 O 4.309831 4.571724 5.385184 6.279291 3.221913 23 O 4.354959 4.576693 5.092193 5.776835 3.789881 6 7 8 9 10 6 H 0.000000 7 C 3.864603 0.000000 8 H 4.951433 1.100977 0.000000 9 C 3.409304 3.059045 3.619118 0.000000 10 H 4.190047 2.710931 2.972327 1.092886 0.000000 11 C 2.299036 3.150003 3.987634 1.426693 2.142025 12 H 2.757955 3.146452 3.912867 2.181262 2.440756 13 C 2.220911 2.501769 3.508907 3.615057 3.827675 14 H 2.604194 2.962216 3.930106 4.548116 4.776288 15 H 2.513481 3.431184 4.350390 4.081476 4.313903 16 C 3.517666 1.486554 2.215795 3.500330 3.258974 17 H 3.993609 2.134536 2.565524 3.361540 2.946338 18 H 4.337148 2.123972 2.532494 4.603366 4.278952 19 C 2.597219 4.645030 5.487237 2.332425 3.262073 20 C 4.214915 4.507005 4.988514 1.456784 2.137423 21 O 5.409369 5.397613 5.702695 2.492382 2.843725 22 O 2.681565 5.534405 6.456376 3.537015 4.441457 23 O 3.771405 5.257786 5.941639 2.360350 3.264588 11 12 13 14 15 11 C 0.000000 12 H 1.111112 0.000000 13 C 2.631264 2.335996 0.000000 14 H 3.632181 3.448866 1.121743 0.000000 15 H 2.865858 2.259837 1.116293 1.810310 0.000000 16 C 3.006028 2.550518 1.531617 2.161993 2.189381 17 H 2.905587 2.153928 2.202977 3.069454 2.408439 18 H 4.112531 3.583209 2.168699 2.320457 2.688505 19 C 1.522229 2.197659 3.777421 4.680738 3.750053 20 C 2.322395 3.088572 4.876387 5.828136 5.173465 21 O 3.527753 4.210828 6.047750 6.996974 6.357294 22 O 2.506065 2.906062 4.153499 4.934435 3.885919 23 O 2.363756 3.127239 4.920372 5.843415 5.001542 16 17 18 19 20 16 C 0.000000 17 H 1.120763 0.000000 18 H 1.122922 1.809477 0.000000 19 C 4.451216 4.299409 5.525187 0.000000 20 C 4.899737 4.629740 6.011789 2.271623 0.000000 21 O 5.929586 5.592046 7.016677 3.377744 1.221119 22 O 5.115124 5.001180 6.101994 1.225508 3.428264 23 O 5.346025 5.107197 6.461650 1.358439 1.456641 21 22 23 21 O 0.000000 22 O 4.442184 0.000000 23 O 2.260080 2.221579 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 1.472396 0.047886 1.507793 2 1 0 1.206756 0.002192 2.572814 3 6 0 2.162922 1.174286 0.991171 4 1 0 2.439476 1.994416 1.669605 5 6 0 1.055813 -0.969315 0.589565 6 1 0 0.636430 -1.886624 1.053838 7 6 0 2.367691 1.265235 -0.361675 8 1 0 2.675580 2.221585 -0.811951 9 6 0 -0.675360 1.003412 -0.191253 10 1 0 -0.249891 1.705619 -0.912559 11 6 0 -0.326244 -0.367237 -0.378044 12 1 0 0.095647 -0.668617 -1.360769 13 6 0 2.160149 -1.227199 -0.421250 14 1 0 3.059895 -1.568179 0.155376 15 1 0 1.874547 -2.042729 -1.127969 16 6 0 2.539040 0.042469 -1.189517 17 1 0 1.935436 0.147432 -2.128002 18 1 0 3.618997 -0.029074 -1.488729 19 6 0 -1.596633 -1.133878 -0.038110 20 6 0 -2.128320 1.073400 -0.112322 21 8 0 -2.983589 1.943315 -0.166120 22 8 0 -1.813513 -2.336001 0.060546 23 8 0 -2.638097 -0.273612 0.105599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3712008 0.6114014 0.4967696 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 452.1407212839 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005942 0.003149 0.001128 Ang= 0.78 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) = 0.114628919251E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0002 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 0.006313676 -0.001264495 0.004837323 2 1 0.001171630 0.000992331 -0.003123736 3 6 0.002317445 -0.006424402 -0.009986586 4 1 0.001779833 0.002326259 -0.004235609 5 6 0.003187831 0.011329336 -0.005977281 6 1 0.001715895 -0.002362395 -0.000443199 7 6 -0.017089374 -0.002080969 0.020655241 8 1 0.003580097 0.000517710 -0.002698393 9 6 0.057846323 -0.009827081 0.001214399 10 1 -0.014451813 0.014973627 0.004593427 11 6 -0.027671864 -0.010555487 0.010380853 12 1 0.001696791 -0.000849622 0.000417818 13 6 0.004612094 0.005190005 -0.001377093 14 1 0.000076477 -0.002793322 0.001693303 15 1 0.001568081 -0.000494760 -0.000946861 16 6 -0.001649016 -0.000783053 -0.013673392 17 1 0.001502266 -0.001407378 0.000688362 18 1 0.000888255 0.001347925 0.001351614 19 6 -0.006387891 -0.015674684 0.018864563 20 6 -0.027414481 0.000733635 -0.007558561 21 8 -0.000246930 -0.005540573 0.000865617 22 8 -0.002018761 -0.000406366 0.000337241 23 8 0.008673436 0.023053760 -0.015879048 ------------------------------------------------------------------- Cartesian Forces: Max 0.057846323 RMS 0.011211692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022543688 RMS 0.003418195 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 --- -0.04847 -0.01682 0.00056 0.00300 0.00486 Eigenvalues --- 0.00718 0.00946 0.01047 0.01396 0.01580 Eigenvalues --- 0.01895 0.02146 0.02456 0.02585 0.02776 Eigenvalues --- 0.02836 0.03041 0.03339 0.03549 0.03576 Eigenvalues --- 0.03736 0.03865 0.04145 0.04366 0.04878 Eigenvalues --- 0.05640 0.06071 0.06382 0.06446 0.06832 Eigenvalues --- 0.07916 0.08374 0.09025 0.09294 0.09667 Eigenvalues --- 0.10797 0.13094 0.14014 0.14664 0.17723 Eigenvalues --- 0.19052 0.21906 0.22841 0.24246 0.27288 Eigenvalues --- 0.31169 0.34137 0.37095 0.38267 0.39735 Eigenvalues --- 0.39799 0.39962 0.40433 0.40469 0.41149 Eigenvalues --- 0.41358 0.42319 0.43899 0.45516 0.55945 Eigenvalues --- 0.62662 0.93205 0.94312 Eigenvectors required to have negative eigenvalues: R7 R10 R3 D56 A25 1 0.77080 0.43889 -0.16573 -0.10447 -0.10290 D35 D58 D7 D36 R5 1 -0.08471 -0.08212 -0.07450 -0.07296 -0.07277 RFO step: Lambda0=2.021740430D-03 Lambda=-3.58013874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.04360926 RMS(Int)= 0.00123107 Iteration 2 RMS(Cart)= 0.00138899 RMS(Int)= 0.00059391 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00059391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07605 0.00061 0.00000 0.00236 0.00236 2.07842 R2 2.68081 -0.00419 0.00000 0.00058 0.00090 2.68171 R3 2.70659 -0.00708 0.00000 -0.02137 -0.02166 2.68492 R4 2.07816 0.00081 0.00000 0.00255 0.00255 2.08071 R5 2.59133 0.00069 0.00000 -0.00022 0.00038 2.59171 R6 2.09827 0.00150 0.00000 0.00727 0.00727 2.10554 R7 3.38512 -0.01925 0.00000 -0.10610 -0.10593 3.27918 R8 2.87077 -0.00019 0.00000 0.00405 0.00431 2.87508 R9 2.08054 0.00096 0.00000 0.00110 0.00110 2.08164 R10 5.78076 -0.00255 0.00000 0.20262 0.20183 5.98259 R11 2.80918 -0.00309 0.00000 -0.00980 -0.00958 2.79960 R12 2.06526 0.00339 0.00000 -0.00540 -0.00540 2.05985 R13 2.69606 0.00880 0.00000 0.00670 0.00693 2.70299 R14 2.75292 -0.00002 0.00000 -0.00822 -0.00807 2.74485 R15 2.09970 0.00172 0.00000 0.00780 0.00780 2.10750 R16 2.87660 -0.00190 0.00000 -0.00734 -0.00730 2.86930 R17 2.11979 0.00154 0.00000 0.00244 0.00244 2.12223 R18 2.10949 0.00135 0.00000 0.00356 0.00356 2.11305 R19 2.89434 -0.00282 0.00000 -0.00830 -0.00791 2.88643 R20 2.11793 0.00129 0.00000 0.00297 0.00297 2.12090 R21 2.12201 0.00133 0.00000 0.00401 0.00401 2.12603 R22 2.31587 0.00060 0.00000 -0.00558 -0.00558 2.31029 R23 2.56708 0.02254 0.00000 0.11782 0.11759 2.68467 R24 2.30758 -0.00423 0.00000 0.00469 0.00469 2.31227 R25 2.75265 -0.00800 0.00000 -0.05492 -0.05510 2.69755 A1 2.09874 0.00016 0.00000 -0.00236 -0.00220 2.09655 A2 2.11957 -0.00093 0.00000 -0.00242 -0.00228 2.11729 A3 2.06237 0.00073 0.00000 0.00314 0.00256 2.06493 A4 2.08276 -0.00051 0.00000 -0.00848 -0.00870 2.07406 A5 2.07673 0.00128 0.00000 0.01304 0.01344 2.09017 A6 2.11954 -0.00080 0.00000 -0.00539 -0.00560 2.11394 A7 2.01365 0.00107 0.00000 0.01312 0.01341 2.02707 A8 1.90922 -0.00050 0.00000 -0.01759 -0.01775 1.89147 A9 1.91315 0.00219 0.00000 0.01564 0.01500 1.92815 A10 1.78454 -0.00129 0.00000 -0.01242 -0.01262 1.77192 A11 1.99604 -0.00017 0.00000 -0.01695 -0.01683 1.97921 A12 1.83226 -0.00196 0.00000 0.01562 0.01625 1.84852 A13 2.09769 0.00070 0.00000 0.00352 0.00310 2.10080 A14 1.36005 -0.00453 0.00000 -0.06678 -0.06613 1.29393 A15 2.10838 0.00042 0.00000 0.01125 0.00893 2.11731 A16 1.95554 -0.00052 0.00000 0.01993 0.01986 1.97540 A17 2.04262 0.00057 0.00000 0.00510 0.00492 2.04753 A18 1.64615 -0.00088 0.00000 -0.02142 -0.02132 1.62483 A19 1.07124 -0.00191 0.00000 -0.03402 -0.03014 1.04110 A20 1.40150 -0.00313 0.00000 -0.04309 -0.04270 1.35880 A21 3.00783 0.00114 0.00000 0.02802 0.02798 3.03581 A22 2.02151 0.00316 0.00000 0.03862 0.03431 2.05582 A23 1.97488 0.00242 0.00000 0.04514 0.04343 2.01831 A24 1.87267 0.00208 0.00000 0.01544 0.01506 1.88773 A25 2.02748 0.00229 0.00000 0.03320 0.03299 2.06047 A26 1.66457 -0.00088 0.00000 0.01000 0.00993 1.67449 A27 1.93262 -0.00145 0.00000 -0.02053 -0.02047 1.91216 A28 2.05929 -0.00040 0.00000 -0.01895 -0.01922 2.04007 A29 1.82388 -0.00006 0.00000 0.00035 0.00068 1.82456 A30 1.95820 0.00038 0.00000 -0.00515 -0.00522 1.95298 A31 1.86779 0.00046 0.00000 0.00222 0.00213 1.86992 A32 1.93829 -0.00051 0.00000 -0.00739 -0.00741 1.93088 A33 1.95290 0.00057 0.00000 0.00760 0.00769 1.96059 A34 1.88450 -0.00037 0.00000 -0.00490 -0.00488 1.87961 A35 1.88747 -0.00068 0.00000 0.00254 0.00234 1.88981 A36 1.92981 0.00048 0.00000 -0.00017 -0.00005 1.92976 A37 1.95414 -0.00006 0.00000 0.00420 0.00403 1.95817 A38 1.90414 0.00071 0.00000 0.00506 0.00509 1.90923 A39 1.88772 -0.00042 0.00000 -0.00280 -0.00274 1.88498 A40 1.94382 0.00036 0.00000 -0.00080 -0.00078 1.94304 A41 1.89521 -0.00009 0.00000 0.00157 0.00162 1.89683 A42 1.87633 -0.00054 0.00000 -0.00786 -0.00788 1.86845 A43 2.29120 0.00147 0.00000 0.01496 0.01496 2.30616 A44 1.92252 -0.00431 0.00000 -0.02256 -0.02256 1.89995 A45 2.06803 0.00287 0.00000 0.00783 0.00783 2.07586 A46 2.38970 0.00304 0.00000 -0.00374 -0.00384 2.38586 A47 1.88886 0.00211 0.00000 0.01721 0.01739 1.90625 A48 2.00452 -0.00516 0.00000 -0.01352 -0.01361 1.99091 A49 1.87704 0.00090 0.00000 -0.00588 -0.00621 1.87083 D1 0.01258 -0.00075 0.00000 -0.01383 -0.01392 -0.00134 D2 -3.03258 -0.00040 0.00000 -0.00396 -0.00405 -3.03663 D3 3.07927 -0.00141 0.00000 -0.03853 -0.03859 3.04068 D4 0.03411 -0.00106 0.00000 -0.02865 -0.02873 0.00538 D5 -0.20595 -0.00103 0.00000 -0.04657 -0.04650 -0.25244 D6 1.79369 -0.00235 0.00000 -0.06632 -0.06653 1.72716 D7 -2.48926 -0.00377 0.00000 -0.04877 -0.04883 -2.53809 D8 3.01149 -0.00041 0.00000 -0.02158 -0.02152 2.98997 D9 -1.27206 -0.00173 0.00000 -0.04132 -0.04156 -1.31362 D10 0.72817 -0.00315 0.00000 -0.02377 -0.02386 0.70432 D11 2.88364 -0.00140 0.00000 -0.00396 -0.00378 2.87987 D12 0.98755 0.00168 0.00000 0.00927 0.00863 0.99618 D13 -0.54534 0.00556 0.00000 0.07776 0.07807 -0.46727 D14 -0.15941 -0.00106 0.00000 0.00629 0.00646 -0.15294 D15 -2.05550 0.00202 0.00000 0.01951 0.01886 -2.03663 D16 2.69480 0.00591 0.00000 0.08800 0.08831 2.78311 D17 0.11021 0.00034 0.00000 -0.01541 -0.01592 0.09429 D18 2.28922 0.00032 0.00000 -0.01642 -0.01678 2.27244 D19 -1.96610 -0.00009 0.00000 -0.02343 -0.02392 -1.99003 D20 2.25295 0.00062 0.00000 -0.01558 -0.01560 2.23735 D21 -1.85123 0.00061 0.00000 -0.01660 -0.01645 -1.86768 D22 0.17664 0.00020 0.00000 -0.02360 -0.02360 0.15304 D23 -1.94150 -0.00092 0.00000 -0.03348 -0.03333 -1.97483 D24 0.23750 -0.00093 0.00000 -0.03450 -0.03419 0.20332 D25 2.26537 -0.00134 0.00000 -0.04150 -0.04133 2.22404 D26 1.05380 0.00257 0.00000 0.03712 0.03709 1.09089 D27 3.10667 0.00212 0.00000 0.02850 0.02846 3.13513 D28 -1.01078 0.00279 0.00000 0.02837 0.02850 -0.98228 D29 -1.23888 -0.00079 0.00000 0.01918 0.01930 -1.21958 D30 0.81399 -0.00124 0.00000 0.01056 0.01067 0.82466 D31 2.97972 -0.00057 0.00000 0.01043 0.01071 2.99043 D32 3.10283 0.00198 0.00000 0.03262 0.03270 3.13553 D33 -1.12748 0.00154 0.00000 0.02400 0.02407 -1.10341 D34 1.03825 0.00221 0.00000 0.02387 0.02411 1.06236 D35 2.43287 -0.00528 0.00000 -0.11872 -0.11977 2.31310 D36 -1.64009 0.00254 0.00000 -0.01281 -0.01326 -1.65335 D37 1.63305 -0.00182 0.00000 -0.01892 -0.01950 1.61355 D38 0.37486 -0.00448 0.00000 -0.09893 -0.09934 0.27552 D39 2.58508 0.00333 0.00000 0.00698 0.00717 2.59225 D40 -0.42496 -0.00103 0.00000 0.00087 0.00093 -0.42404 D41 -1.74551 -0.00449 0.00000 -0.10024 -0.10022 -1.84574 D42 0.46471 0.00332 0.00000 0.00566 0.00629 0.47099 D43 -2.54533 -0.00104 0.00000 -0.00045 0.00004 -2.54529 D44 0.21476 -0.00576 0.00000 -0.06781 -0.06790 0.14686 D45 2.37451 -0.00484 0.00000 -0.06233 -0.06242 2.31208 D46 -1.87270 -0.00534 0.00000 -0.07048 -0.07056 -1.94326 D47 3.07771 0.00101 0.00000 0.01113 0.01123 3.08894 D48 -1.04573 0.00194 0.00000 0.01660 0.01671 -1.02903 D49 0.99024 0.00144 0.00000 0.00845 0.00857 0.99881 D50 -1.15547 0.00006 0.00000 0.02320 0.02316 -1.13231 D51 1.00427 0.00098 0.00000 0.02867 0.02864 1.03292 D52 3.04025 0.00049 0.00000 0.02052 0.02051 3.06075 D53 0.77129 0.00135 0.00000 0.01108 0.01082 0.78211 D54 -1.18851 0.00106 0.00000 -0.01406 -0.01361 -1.20212 D55 2.90594 0.00088 0.00000 0.00567 0.00571 2.91165 D56 1.67000 -0.00533 0.00000 -0.08774 -0.08921 1.58079 D57 -0.28980 -0.00562 0.00000 -0.11288 -0.11364 -0.40344 D58 -2.47853 -0.00581 0.00000 -0.09316 -0.09432 -2.57285 D59 -2.38863 0.00210 0.00000 0.01565 0.01526 -2.37337 D60 1.93476 0.00181 0.00000 -0.00948 -0.00918 1.92558 D61 -0.25397 0.00163 0.00000 0.01024 0.01015 -0.24383 D62 0.10782 0.00170 0.00000 -0.01359 -0.01348 0.09433 D63 -3.01638 0.00193 0.00000 -0.00871 -0.00879 -3.02517 D64 -0.64641 0.00486 0.00000 0.07681 0.07667 -0.56975 D65 2.51258 0.00509 0.00000 0.08170 0.08136 2.59394 D66 -2.89794 -0.00279 0.00000 -0.02025 -0.02038 -2.91832 D67 0.26106 -0.00256 0.00000 -0.01537 -0.01569 0.24537 D68 -0.83806 0.00169 0.00000 0.03128 0.03122 -0.80684 D69 2.36333 0.00124 0.00000 0.02652 0.02635 2.38969 D70 -3.03362 -0.00022 0.00000 0.00263 0.00271 -3.03092 D71 0.16777 -0.00067 0.00000 -0.00213 -0.00216 0.16561 D72 0.99842 0.00008 0.00000 0.02980 0.02979 1.02821 D73 -2.08338 -0.00037 0.00000 0.02504 0.02493 -2.05845 D74 0.55045 0.00018 0.00000 0.01086 0.01077 0.56122 D75 -1.58686 -0.00096 0.00000 0.00186 0.00180 -1.58506 D76 2.63352 -0.00045 0.00000 0.01099 0.01090 2.64442 D77 -1.50238 -0.00029 0.00000 0.00216 0.00215 -1.50023 D78 2.64350 -0.00143 0.00000 -0.00685 -0.00682 2.63668 D79 0.58069 -0.00092 0.00000 0.00228 0.00228 0.58297 D80 2.72092 0.00029 0.00000 0.00666 0.00669 2.72761 D81 0.58362 -0.00085 0.00000 -0.00234 -0.00228 0.58134 D82 -1.47919 -0.00034 0.00000 0.00679 0.00682 -1.47237 D83 -0.00892 -0.00157 0.00000 -0.01115 -0.01108 -0.02000 D84 -3.09939 -0.00194 0.00000 -0.01567 -0.01566 -3.11505 D85 -0.15287 0.00256 0.00000 0.01851 0.01843 -0.13444 D86 3.00182 0.00266 0.00000 0.02216 0.02193 3.02375 Item Value Threshold Converged? Maximum Force 0.022544 0.000450 NO RMS Force 0.003418 0.000300 NO Maximum Displacement 0.193585 0.001800 NO RMS Displacement 0.043985 0.001200 NO Predicted change in Energy=-1.487640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201839 1.343815 1.250854 2 1 0 -3.112246 1.377044 0.634633 3 6 0 -1.818339 2.475472 2.016442 4 1 0 -2.445976 3.379363 1.979063 5 6 0 -1.321394 0.229525 1.207876 6 1 0 -1.719224 -0.692128 0.724417 7 6 0 -0.620107 2.471645 2.683649 8 1 0 -0.196049 3.411150 3.072154 9 6 0 0.082118 1.951782 -0.359249 10 1 0 0.637078 2.693609 0.215094 11 6 0 0.007737 0.622568 0.163805 12 1 0 0.808903 0.315327 0.876192 13 6 0 -0.713861 -0.021930 2.579889 14 1 0 -1.559316 -0.272523 3.275314 15 1 0 -0.025506 -0.902628 2.550574 16 6 0 0.009504 1.206481 3.128341 17 1 0 1.093056 1.206571 2.835853 18 1 0 -0.028864 1.175311 4.252299 19 6 0 -0.030038 -0.268936 -1.064704 20 6 0 0.422021 1.865227 -1.768776 21 8 0 0.792991 2.635357 -2.644263 22 8 0 -0.193032 -1.473048 -1.199566 23 8 0 0.242531 0.520801 -2.213753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099851 0.000000 3 C 1.419101 2.188638 0.000000 4 H 2.175626 2.502137 1.101065 0.000000 5 C 1.420800 2.202853 2.438240 3.432331 0.000000 6 H 2.157572 2.496006 3.422404 4.321962 1.114202 7 C 2.413872 3.406960 1.371473 2.157357 2.774313 8 H 3.407962 4.310835 2.149848 2.501605 3.855473 9 C 2.859810 3.394420 3.087054 3.727862 2.718805 10 H 3.309712 3.995846 3.053115 3.617605 3.300446 11 C 2.565950 3.244258 3.193755 4.112881 1.735269 12 H 3.203549 4.069522 3.587311 4.604224 2.157671 13 C 2.417783 3.390192 2.788255 3.863937 1.521429 14 H 2.669049 3.479347 3.033699 3.975262 2.140784 15 H 3.387064 4.289020 3.861490 4.951842 2.182643 16 C 2.904110 3.999124 2.487502 3.474426 2.532572 17 H 3.658879 4.749631 3.279903 4.240266 3.071563 18 H 3.709297 4.757672 3.145106 3.983450 3.440008 19 C 3.560828 3.885487 4.497028 5.330231 2.660956 20 C 4.034188 4.301830 4.440663 4.956240 3.817785 21 O 5.080258 5.252179 5.344790 5.693820 5.009753 22 O 4.239644 4.473156 5.345572 6.222968 3.157172 23 O 4.319236 4.483412 5.095339 5.742748 3.773361 6 7 8 9 10 6 H 0.000000 7 C 3.880221 0.000000 8 H 4.966772 1.101559 0.000000 9 C 3.377784 3.165851 3.739206 0.000000 10 H 4.156295 2.779127 3.061332 1.090027 0.000000 11 C 2.241675 3.187929 4.034378 1.430359 2.165159 12 H 2.725697 3.155738 3.926359 2.175434 2.474429 13 C 2.214203 2.497494 3.506636 3.628727 3.845965 14 H 2.590119 2.960176 3.933093 4.566387 4.794480 15 H 2.499567 3.428845 4.348541 4.077537 4.338941 16 C 3.517395 1.481486 2.214943 3.567076 3.330527 17 H 3.996516 2.135066 2.564722 3.433077 3.047553 18 H 4.334812 2.119130 2.533707 4.677777 4.364371 19 C 2.496676 4.680718 5.539331 2.332774 3.295391 20 C 4.164253 4.612794 5.119227 1.452512 2.160603 21 O 5.360166 5.514553 5.852988 2.488755 2.864196 22 O 2.576976 5.551789 6.488682 3.537131 4.477876 23 O 3.735307 5.341768 6.040470 2.347897 3.282691 11 12 13 14 15 11 C 0.000000 12 H 1.115239 0.000000 13 C 2.602603 2.309792 0.000000 14 H 3.596989 3.421961 1.123034 0.000000 15 H 2.832665 2.232310 1.118177 1.809655 0.000000 16 C 3.021495 2.550563 1.527433 2.161076 2.187094 17 H 2.942587 2.171482 2.199928 3.068538 2.404431 18 H 4.125850 3.583228 2.167847 2.322285 2.685834 19 C 1.518368 2.193687 3.716408 4.601572 3.670398 20 C 2.334674 3.089939 4.874677 5.825677 5.149571 21 O 3.543048 4.216206 6.051739 7.002178 6.338265 22 O 2.508126 2.917350 4.081824 4.830377 3.796971 23 O 2.391290 3.148135 4.918155 5.831455 4.979639 16 17 18 19 20 16 C 0.000000 17 H 1.122334 0.000000 18 H 1.125044 1.807207 0.000000 19 C 4.445228 4.318890 5.509661 0.000000 20 C 4.958414 4.699652 6.077221 2.292319 0.000000 21 O 5.998207 5.671255 7.097164 3.406949 1.223599 22 O 5.094279 5.011885 6.063298 1.222555 3.441856 23 O 5.390958 5.166449 6.504757 1.420666 1.427482 21 22 23 21 O 0.000000 22 O 4.465242 0.000000 23 O 2.227037 2.278974 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 1.410153 0.094842 1.491775 2 1 0 1.075036 0.092709 2.539327 3 6 0 2.140797 1.198518 0.980007 4 1 0 2.361467 2.045176 1.648452 5 6 0 1.023450 -0.933385 0.590730 6 1 0 0.585995 -1.849524 1.049825 7 6 0 2.447926 1.251139 -0.355598 8 1 0 2.788935 2.193988 -0.811864 9 6 0 -0.704967 1.010019 -0.201517 10 1 0 -0.240487 1.754615 -0.848040 11 6 0 -0.306267 -0.354249 -0.361956 12 1 0 0.125814 -0.640644 -1.349398 13 6 0 2.145201 -1.227642 -0.394071 14 1 0 3.020916 -1.598813 0.203056 15 1 0 1.846091 -2.041296 -1.100342 16 6 0 2.583165 0.016879 -1.163752 17 1 0 2.004164 0.131236 -2.118380 18 1 0 3.666198 -0.096763 -1.446326 19 6 0 -1.553165 -1.156718 -0.035259 20 6 0 -2.155294 1.052884 -0.134394 21 8 0 -3.024482 1.912065 -0.193672 22 8 0 -1.747931 -2.357874 0.082780 23 8 0 -2.655102 -0.267241 0.078129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3819790 0.6099422 0.4948801 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 452.2828274112 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006562 0.004512 -0.002740 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) = 0.299568477942E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 -0.003224732 0.007287095 0.006739812 2 1 0.001054877 0.001108871 -0.002074875 3 6 0.003508766 -0.003183741 -0.006843871 4 1 0.001722915 0.001420586 -0.002792563 5 6 0.011150804 0.001662176 -0.007147896 6 1 -0.001364205 -0.002081249 0.001617767 7 6 -0.017323104 -0.000771896 0.011816564 8 1 0.002147913 -0.000024768 -0.001129043 9 6 0.051814790 -0.008548535 0.003773791 10 1 -0.013328733 0.012007225 0.002789366 11 6 -0.022282057 -0.007980590 0.006408266 12 1 0.003493963 0.000089667 -0.001263612 13 6 0.002031633 0.001754876 0.000279023 14 1 0.000364780 -0.002178533 0.000778214 15 1 0.001152974 0.000155438 -0.000613345 16 6 -0.000377477 -0.000961411 -0.008358471 17 1 0.000745486 -0.000830978 0.000285366 18 1 0.000894310 0.000660131 0.000680043 19 6 0.005240496 0.012907269 -0.019414353 20 6 -0.024303935 0.001709078 -0.005785348 21 8 0.001119082 0.000304985 0.000538175 22 8 -0.000201583 0.007096505 -0.003791129 23 8 -0.004036960 -0.021602201 0.023508120 ------------------------------------------------------------------- Cartesian Forces: Max 0.051814790 RMS 0.010026135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028731940 RMS 0.003114615 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 --- -0.04900 -0.01221 -0.00001 0.00299 0.00483 Eigenvalues --- 0.00717 0.00944 0.01047 0.01399 0.01589 Eigenvalues --- 0.01907 0.02180 0.02433 0.02570 0.02742 Eigenvalues --- 0.02833 0.03012 0.03359 0.03498 0.03567 Eigenvalues --- 0.03701 0.03866 0.04177 0.04520 0.04821 Eigenvalues --- 0.05611 0.06139 0.06355 0.06403 0.06835 Eigenvalues --- 0.07897 0.08249 0.09229 0.09510 0.09681 Eigenvalues --- 0.10750 0.12955 0.14013 0.14555 0.17971 Eigenvalues --- 0.19299 0.22252 0.23334 0.25645 0.30511 Eigenvalues --- 0.31286 0.34450 0.37130 0.38728 0.39742 Eigenvalues --- 0.39800 0.39962 0.40439 0.40464 0.41168 Eigenvalues --- 0.41355 0.42381 0.43897 0.45488 0.55794 Eigenvalues --- 0.62590 0.93354 0.94523 Eigenvectors required to have negative eigenvalues: R7 R10 R3 D56 A25 1 0.76567 0.44813 -0.15391 -0.11120 -0.10338 D35 D58 D7 D41 R5 1 -0.09485 -0.08481 -0.07577 -0.07434 -0.07408 RFO step: Lambda0=8.307378606D-04 Lambda=-2.62535275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04328749 RMS(Int)= 0.00158643 Iteration 2 RMS(Cart)= 0.00198275 RMS(Int)= 0.00064589 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00064585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07842 0.00032 0.00000 0.00029 0.00029 2.07871 R2 2.68171 -0.00477 0.00000 -0.00828 -0.00787 2.67384 R3 2.68492 0.00501 0.00000 0.04222 0.04214 2.72706 R4 2.08071 0.00028 0.00000 0.00207 0.00207 2.08278 R5 2.59171 -0.00147 0.00000 -0.00787 -0.00738 2.58433 R6 2.10554 0.00151 0.00000 0.00800 0.00800 2.11354 R7 3.27918 -0.01065 0.00000 -0.12041 -0.12015 3.15903 R8 2.87508 0.00040 0.00000 0.00441 0.00478 2.87986 R9 2.08164 0.00041 0.00000 0.00118 0.00118 2.08283 R10 5.98259 -0.00093 0.00000 0.21043 0.20946 6.19205 R11 2.79960 0.00072 0.00000 0.00068 0.00081 2.80041 R12 2.05985 0.00286 0.00000 -0.00579 -0.00579 2.05406 R13 2.70299 0.00219 0.00000 0.01346 0.01386 2.71685 R14 2.74485 -0.00196 0.00000 -0.01221 -0.01216 2.73269 R15 2.10750 0.00168 0.00000 0.00959 0.00959 2.11709 R16 2.86930 0.00031 0.00000 0.01754 0.01767 2.88697 R17 2.12223 0.00069 0.00000 0.00080 0.00080 2.12303 R18 2.11305 0.00060 0.00000 0.00259 0.00259 2.11564 R19 2.88643 -0.00076 0.00000 -0.00324 -0.00269 2.88374 R20 2.12090 0.00065 0.00000 0.00190 0.00190 2.12280 R21 2.12603 0.00063 0.00000 0.00261 0.00261 2.12864 R22 2.31029 -0.00654 0.00000 0.00170 0.00170 2.31200 R23 2.68467 -0.02873 0.00000 -0.08735 -0.08761 2.59706 R24 2.31227 0.00015 0.00000 0.00034 0.00034 2.31261 R25 2.69755 0.00229 0.00000 0.02530 0.02498 2.72253 A1 2.09655 0.00013 0.00000 0.00428 0.00424 2.10079 A2 2.11729 0.00000 0.00000 -0.00857 -0.00863 2.10866 A3 2.06493 -0.00022 0.00000 0.00171 0.00144 2.06637 A4 2.07406 -0.00062 0.00000 -0.00501 -0.00523 2.06882 A5 2.09017 0.00165 0.00000 0.01094 0.01135 2.10152 A6 2.11394 -0.00105 0.00000 -0.00617 -0.00636 2.10757 A7 2.02707 0.00060 0.00000 -0.00794 -0.00790 2.01917 A8 1.89147 0.00010 0.00000 -0.00149 -0.00124 1.89023 A9 1.92815 0.00041 0.00000 -0.00403 -0.00484 1.92330 A10 1.77192 -0.00001 0.00000 0.01367 0.01361 1.78553 A11 1.97921 -0.00029 0.00000 -0.01893 -0.01909 1.96012 A12 1.84852 -0.00100 0.00000 0.02507 0.02539 1.87390 A13 2.10080 -0.00065 0.00000 -0.00107 -0.00105 2.09975 A14 1.29393 -0.00151 0.00000 -0.05339 -0.05279 1.24114 A15 2.11731 0.00071 0.00000 0.01213 0.00992 2.12723 A16 1.97540 0.00017 0.00000 0.02531 0.02514 2.00054 A17 2.04753 0.00068 0.00000 0.00120 0.00122 2.04875 A18 1.62483 -0.00215 0.00000 -0.02793 -0.02762 1.59721 A19 1.04110 -0.00072 0.00000 -0.02673 -0.02241 1.01870 A20 1.35880 -0.00038 0.00000 -0.03519 -0.03501 1.32379 A21 3.03581 0.00463 0.00000 0.03405 0.03410 3.06991 A22 2.05582 0.00385 0.00000 0.04346 0.03884 2.09466 A23 2.01831 0.00414 0.00000 0.04617 0.04446 2.06278 A24 1.88773 -0.00417 0.00000 0.00152 0.00125 1.88897 A25 2.06047 0.00105 0.00000 0.02582 0.02560 2.08607 A26 1.67449 -0.00022 0.00000 0.03887 0.03913 1.71362 A27 1.91216 0.00173 0.00000 0.00751 0.00800 1.92015 A28 2.04007 -0.00043 0.00000 -0.03718 -0.03812 2.00195 A29 1.82456 -0.00188 0.00000 -0.01797 -0.01812 1.80644 A30 1.95298 0.00014 0.00000 -0.01336 -0.01471 1.93827 A31 1.86992 0.00086 0.00000 0.00595 0.00573 1.87565 A32 1.93088 -0.00035 0.00000 -0.00797 -0.00804 1.92285 A33 1.96059 -0.00045 0.00000 0.00388 0.00430 1.96488 A34 1.87961 -0.00039 0.00000 -0.00437 -0.00429 1.87533 A35 1.88981 -0.00071 0.00000 0.00332 0.00315 1.89297 A36 1.92976 0.00102 0.00000 -0.00068 -0.00081 1.92895 A37 1.95817 0.00052 0.00000 0.00600 0.00610 1.96426 A38 1.90923 0.00041 0.00000 0.00214 0.00203 1.91126 A39 1.88498 -0.00048 0.00000 -0.00305 -0.00303 1.88196 A40 1.94304 0.00000 0.00000 -0.00141 -0.00143 1.94161 A41 1.89683 -0.00021 0.00000 0.00211 0.00205 1.89888 A42 1.86845 -0.00030 0.00000 -0.00645 -0.00644 1.86202 A43 2.30616 0.00297 0.00000 -0.00551 -0.00564 2.30052 A44 1.89995 0.00428 0.00000 0.02189 0.02211 1.92206 A45 2.07586 -0.00724 0.00000 -0.01597 -0.01610 2.05976 A46 2.38586 0.00014 0.00000 0.00769 0.00764 2.39350 A47 1.90625 -0.00156 0.00000 -0.00624 -0.00614 1.90010 A48 1.99091 0.00142 0.00000 -0.00139 -0.00144 1.98946 A49 1.87083 0.00385 0.00000 0.00721 0.00693 1.87776 D1 -0.00134 -0.00050 0.00000 -0.01567 -0.01575 -0.01708 D2 -3.03663 -0.00030 0.00000 -0.01274 -0.01280 -3.04943 D3 3.04068 -0.00160 0.00000 -0.04514 -0.04526 2.99542 D4 0.00538 -0.00140 0.00000 -0.04221 -0.04232 -0.03693 D5 -0.25244 -0.00174 0.00000 -0.07107 -0.07120 -0.32364 D6 1.72716 -0.00134 0.00000 -0.05951 -0.05956 1.66760 D7 -2.53809 -0.00226 0.00000 -0.03249 -0.03245 -2.57054 D8 2.98997 -0.00063 0.00000 -0.04201 -0.04232 2.94765 D9 -1.31362 -0.00024 0.00000 -0.03044 -0.03067 -1.34429 D10 0.70432 -0.00116 0.00000 -0.00343 -0.00357 0.70075 D11 2.87987 -0.00040 0.00000 0.00475 0.00488 2.88475 D12 0.99618 0.00012 0.00000 0.00313 0.00250 0.99868 D13 -0.46727 0.00398 0.00000 0.07582 0.07607 -0.39119 D14 -0.15294 -0.00023 0.00000 0.00764 0.00779 -0.14516 D15 -2.03663 0.00030 0.00000 0.00603 0.00541 -2.03122 D16 2.78311 0.00415 0.00000 0.07872 0.07898 2.86209 D17 0.09429 -0.00025 0.00000 -0.02203 -0.02232 0.07197 D18 2.27244 -0.00042 0.00000 -0.02716 -0.02723 2.24521 D19 -1.99003 0.00013 0.00000 -0.02241 -0.02302 -2.01305 D20 2.23735 0.00048 0.00000 -0.02462 -0.02478 2.21257 D21 -1.86768 0.00031 0.00000 -0.02976 -0.02969 -1.89738 D22 0.15304 0.00086 0.00000 -0.02500 -0.02549 0.12755 D23 -1.97483 -0.00024 0.00000 -0.02994 -0.02974 -2.00457 D24 0.20332 -0.00041 0.00000 -0.03507 -0.03465 0.16867 D25 2.22404 0.00013 0.00000 -0.03032 -0.03044 2.19359 D26 1.09089 0.00167 0.00000 0.02695 0.02699 1.11788 D27 3.13513 0.00151 0.00000 0.02088 0.02084 -3.12722 D28 -0.98228 0.00225 0.00000 0.01685 0.01689 -0.96540 D29 -1.21958 0.00070 0.00000 0.05894 0.05883 -1.16075 D30 0.82466 0.00054 0.00000 0.05287 0.05268 0.87734 D31 2.99043 0.00128 0.00000 0.04884 0.04873 3.03916 D32 3.13553 0.00142 0.00000 0.03731 0.03749 -3.11016 D33 -1.10341 0.00127 0.00000 0.03124 0.03134 -1.07207 D34 1.06236 0.00201 0.00000 0.02721 0.02739 1.08975 D35 2.31310 -0.00559 0.00000 -0.14018 -0.14088 2.17222 D36 -1.65335 0.00088 0.00000 -0.02079 -0.02160 -1.67495 D37 1.61355 -0.00211 0.00000 -0.02813 -0.02872 1.58483 D38 0.27552 -0.00436 0.00000 -0.11846 -0.11846 0.15706 D39 2.59225 0.00211 0.00000 0.00093 0.00082 2.59307 D40 -0.42404 -0.00087 0.00000 -0.00640 -0.00630 -0.43033 D41 -1.84574 -0.00403 0.00000 -0.11313 -0.11281 -1.95855 D42 0.47099 0.00244 0.00000 0.00627 0.00647 0.47746 D43 -2.54529 -0.00054 0.00000 -0.00107 -0.00065 -2.54594 D44 0.14686 -0.00346 0.00000 -0.05941 -0.05959 0.08727 D45 2.31208 -0.00279 0.00000 -0.05546 -0.05564 2.25644 D46 -1.94326 -0.00320 0.00000 -0.06367 -0.06386 -2.00712 D47 3.08894 0.00065 0.00000 0.00927 0.00932 3.09826 D48 -1.02903 0.00131 0.00000 0.01322 0.01327 -1.01575 D49 0.99881 0.00091 0.00000 0.00502 0.00505 1.00387 D50 -1.13231 -0.00025 0.00000 0.02226 0.02234 -1.10997 D51 1.03292 0.00041 0.00000 0.02620 0.02629 1.05921 D52 3.06075 0.00001 0.00000 0.01800 0.01807 3.07882 D53 0.78211 -0.00015 0.00000 0.00444 0.00421 0.78631 D54 -1.20212 -0.00032 0.00000 -0.03962 -0.03858 -1.24071 D55 2.91165 0.00128 0.00000 0.01650 0.01651 2.92816 D56 1.58079 -0.00465 0.00000 -0.10141 -0.10304 1.47774 D57 -0.40344 -0.00482 0.00000 -0.14547 -0.14583 -0.54928 D58 -2.57285 -0.00322 0.00000 -0.08935 -0.09074 -2.66359 D59 -2.37337 0.00080 0.00000 0.00969 0.00920 -2.36417 D60 1.92558 0.00063 0.00000 -0.03436 -0.03359 1.89199 D61 -0.24383 0.00223 0.00000 0.02175 0.02151 -0.22232 D62 0.09433 0.00123 0.00000 -0.01344 -0.01349 0.08084 D63 -3.02517 0.00058 0.00000 -0.01726 -0.01717 -3.04233 D64 -0.56975 0.00325 0.00000 0.08568 0.08567 -0.48408 D65 2.59394 0.00261 0.00000 0.08186 0.08199 2.67593 D66 -2.91832 -0.00203 0.00000 -0.02191 -0.02176 -2.94008 D67 0.24537 -0.00268 0.00000 -0.02573 -0.02544 0.21993 D68 -0.80684 0.00078 0.00000 0.02493 0.02495 -0.78189 D69 2.38969 0.00077 0.00000 0.01573 0.01585 2.40553 D70 -3.03092 -0.00032 0.00000 0.00059 0.00076 -3.03016 D71 0.16561 -0.00033 0.00000 -0.00862 -0.00835 0.15726 D72 1.02821 0.00147 0.00000 0.06821 0.06808 1.09629 D73 -2.05845 0.00145 0.00000 0.05901 0.05898 -1.99947 D74 0.56122 0.00047 0.00000 0.02037 0.02021 0.58143 D75 -1.58506 -0.00044 0.00000 0.01424 0.01415 -1.57091 D76 2.64442 0.00006 0.00000 0.02166 0.02159 2.66601 D77 -1.50023 0.00014 0.00000 0.00859 0.00848 -1.49175 D78 2.63668 -0.00077 0.00000 0.00247 0.00241 2.63910 D79 0.58297 -0.00027 0.00000 0.00988 0.00986 0.59283 D80 2.72761 0.00045 0.00000 0.01229 0.01225 2.73987 D81 0.58134 -0.00046 0.00000 0.00616 0.00619 0.58753 D82 -1.47237 0.00004 0.00000 0.01358 0.01363 -1.45874 D83 -0.02000 -0.00077 0.00000 -0.00739 -0.00746 -0.02746 D84 -3.11505 -0.00109 0.00000 -0.01537 -0.01531 -3.13037 D85 -0.13444 0.00137 0.00000 0.01891 0.01889 -0.11556 D86 3.02375 0.00089 0.00000 0.01590 0.01600 3.03975 Item Value Threshold Converged? Maximum Force 0.028732 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 0.209287 0.001800 NO RMS Displacement 0.044045 0.001200 NO Predicted change in Energy=-1.223746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175249 1.383012 1.238782 2 1 0 -3.058625 1.437064 0.585534 3 6 0 -1.803936 2.493572 2.033026 4 1 0 -2.408547 3.412815 1.968286 5 6 0 -1.283636 0.249619 1.184201 6 1 0 -1.700206 -0.672460 0.707612 7 6 0 -0.647637 2.467006 2.762757 8 1 0 -0.233582 3.398051 3.182903 9 6 0 0.076418 1.952122 -0.391187 10 1 0 0.540688 2.754258 0.176721 11 6 0 -0.011050 0.631193 0.169577 12 1 0 0.829361 0.358336 0.858317 13 6 0 -0.698358 -0.026326 2.563967 14 1 0 -1.548440 -0.315443 3.239193 15 1 0 0.004756 -0.896336 2.518107 16 6 0 -0.001633 1.193715 3.159595 17 1 0 1.085167 1.220354 2.876671 18 1 0 -0.041714 1.122139 4.283029 19 6 0 -0.031035 -0.277101 -1.058644 20 6 0 0.407771 1.827346 -1.793246 21 8 0 0.766176 2.567440 -2.699583 22 8 0 -0.196780 -1.483346 -1.178435 23 8 0 0.240235 0.452824 -2.191046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100004 0.000000 3 C 1.414935 2.187621 0.000000 4 H 2.169494 2.497638 1.102159 0.000000 5 C 1.443098 2.217885 2.454902 3.447611 0.000000 6 H 2.175493 2.512030 3.433838 4.333650 1.118435 7 C 2.414775 3.407923 1.367567 2.150940 2.795199 8 H 3.407354 4.309601 2.146232 2.491182 3.874280 9 C 2.837373 3.323817 3.115398 3.725022 2.688886 10 H 3.222515 3.854501 3.001847 3.513032 3.258280 11 C 2.528277 3.179648 3.186744 4.089104 1.671686 12 H 3.197248 4.044070 3.587956 4.587584 2.140742 13 C 2.433835 3.409775 2.802514 3.886807 1.523958 14 H 2.698015 3.520490 3.067684 4.031737 2.147651 15 H 3.403605 4.308585 3.872745 4.969419 2.180017 16 C 2.906882 4.003774 2.491402 3.483799 2.537130 17 H 3.652321 4.739966 3.267987 4.223516 3.068877 18 H 3.726589 4.782510 3.169980 4.025808 3.450565 19 C 3.554124 3.848115 4.514226 5.332013 2.622365 20 C 4.007819 4.222181 4.469436 4.959283 3.770315 21 O 5.056240 5.167091 5.385955 5.708110 4.965662 22 O 4.239491 4.453149 5.358387 6.226248 3.125136 23 O 4.296921 4.422737 5.117233 5.751316 3.708877 6 7 8 9 10 6 H 0.000000 7 C 3.897149 0.000000 8 H 4.984688 1.102184 0.000000 9 C 3.354427 3.276694 3.867936 0.000000 10 H 4.128662 2.860457 3.170347 1.086962 0.000000 11 C 2.200509 3.240376 4.096970 1.437692 2.193598 12 H 2.735683 3.202328 3.971576 2.160633 2.507658 13 C 2.206182 2.501758 3.510763 3.639706 3.868569 14 H 2.561131 2.963184 3.939804 4.578391 4.813134 15 H 2.496980 3.434755 4.352071 4.072203 4.369914 16 C 3.518520 1.481915 2.216628 3.631711 3.409831 17 H 4.005729 2.137692 2.564223 3.497421 3.152626 18 H 4.330680 2.118263 2.535126 4.748802 4.456992 19 C 2.462134 4.744832 5.615915 2.329481 3.322970 20 C 4.116660 4.720192 5.257424 1.446075 2.181192 21 O 5.309328 5.643235 6.024373 2.486579 2.891170 22 O 2.544603 5.598352 6.546042 3.535086 4.509722 23 O 3.665215 5.420831 6.146397 2.348238 3.315597 11 12 13 14 15 11 C 0.000000 12 H 1.120314 0.000000 13 C 2.576397 2.321881 0.000000 14 H 3.561211 3.431688 1.123458 0.000000 15 H 2.801640 2.238097 1.119550 1.808264 0.000000 16 C 3.042487 2.585399 1.526008 2.162523 2.186290 17 H 2.979456 2.209584 2.198398 3.070176 2.403379 18 H 4.142760 3.615359 2.169177 2.329477 2.681670 19 C 1.527719 2.195178 3.692089 4.558003 3.630136 20 C 2.336422 3.060477 4.862605 5.808937 5.115529 21 O 3.547564 4.188411 6.047928 6.995535 6.308866 22 O 2.514539 2.931402 4.047229 4.765125 3.748283 23 O 2.380651 3.107187 4.870389 5.768629 4.904264 16 17 18 19 20 16 C 0.000000 17 H 1.123339 0.000000 18 H 1.126425 1.804813 0.000000 19 C 4.467405 4.356029 5.521908 0.000000 20 C 5.009963 4.757671 6.133553 2.271759 0.000000 21 O 6.066845 5.745520 7.176242 3.379295 1.223780 22 O 5.101298 5.039570 6.053114 1.223457 3.421134 23 O 5.407104 5.194686 6.514686 1.374304 1.440703 21 22 23 21 O 0.000000 22 O 4.432836 0.000000 23 O 2.237593 2.228254 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 1.385908 0.159076 1.478444 2 1 0 1.002723 0.210980 2.508242 3 6 0 2.164986 1.215910 0.951019 4 1 0 2.362593 2.093171 1.588293 5 6 0 0.974419 -0.900229 0.589016 6 1 0 0.531668 -1.801808 1.080976 7 6 0 2.551228 1.203254 -0.360811 8 1 0 2.941557 2.118694 -0.834543 9 6 0 -0.717580 1.028397 -0.215753 10 1 0 -0.212902 1.805823 -0.783552 11 6 0 -0.297499 -0.340889 -0.340446 12 1 0 0.107937 -0.616364 -1.347839 13 6 0 2.109580 -1.259212 -0.362292 14 1 0 2.953148 -1.666622 0.257842 15 1 0 1.784911 -2.070697 -1.061917 16 6 0 2.622935 -0.053045 -1.143526 17 1 0 2.063740 0.074347 -2.109426 18 1 0 3.701851 -0.228993 -1.415218 19 6 0 -1.564764 -1.133036 -0.023480 20 6 0 -2.162181 1.054753 -0.156011 21 8 0 -3.047452 1.897153 -0.221545 22 8 0 -1.763222 -2.331976 0.117957 23 8 0 -2.644253 -0.286230 0.056111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4029596 0.6045041 0.4916887 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 452.5050927212 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010666 0.002486 0.003692 Ang= 1.32 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) = -0.569537429988E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 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 0.004638972 -0.002975883 0.005367460 2 1 0.000729294 0.000321711 -0.001076285 3 6 -0.001341751 -0.002901737 -0.007744573 4 1 0.000915514 0.000972386 -0.001550589 5 6 0.006755992 0.012155598 -0.008312845 6 1 -0.003208730 -0.000871122 0.002745558 7 6 -0.008337066 -0.002862259 0.009203365 8 1 0.001468093 -0.000318726 0.000198341 9 6 0.042357825 -0.005505385 0.000020543 10 1 -0.011266063 0.008636675 0.000796775 11 6 -0.019801003 -0.010061233 0.009233672 12 1 0.003445651 -0.000027470 -0.001997842 13 6 0.000207833 0.001462617 0.000418194 14 1 0.000452110 -0.001498681 0.000247922 15 1 0.001003161 0.000695743 -0.000379856 16 6 -0.001899485 0.000320284 -0.005438316 17 1 0.000167115 -0.000280873 -0.000359388 18 1 0.000790078 0.000202548 0.000193526 19 6 0.000869135 -0.002513892 0.004076541 20 6 -0.018802214 0.004783206 -0.003288672 21 8 0.000170833 -0.001663203 0.000452224 22 8 -0.002064595 -0.002502145 0.000781424 23 8 0.002749301 0.004431840 -0.003587177 ------------------------------------------------------------------- Cartesian Forces: Max 0.042357825 RMS 0.007330779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009850038 RMS 0.001754934 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 --- -0.04860 -0.00297 0.00212 0.00300 0.00491 Eigenvalues --- 0.00721 0.00945 0.01040 0.01402 0.01635 Eigenvalues --- 0.01894 0.02188 0.02405 0.02565 0.02706 Eigenvalues --- 0.02823 0.02996 0.03354 0.03409 0.03564 Eigenvalues --- 0.03687 0.03859 0.04156 0.04573 0.04774 Eigenvalues --- 0.05491 0.06100 0.06291 0.06384 0.06819 Eigenvalues --- 0.07806 0.08154 0.09193 0.09491 0.09669 Eigenvalues --- 0.10711 0.12819 0.13999 0.14444 0.17944 Eigenvalues --- 0.19324 0.22173 0.23282 0.25805 0.30792 Eigenvalues --- 0.32501 0.34896 0.37143 0.39025 0.39760 Eigenvalues --- 0.39813 0.39962 0.40456 0.40463 0.41219 Eigenvalues --- 0.41347 0.42369 0.43896 0.45472 0.55763 Eigenvalues --- 0.62470 0.93414 0.94777 Eigenvectors required to have negative eigenvalues: R7 R10 R3 A25 D56 1 0.78106 0.42406 -0.16381 -0.10660 -0.10174 D35 D58 D7 D10 R5 1 -0.08207 -0.07492 -0.07420 -0.07233 -0.07216 RFO step: Lambda0=7.270176797D-04 Lambda=-1.32691725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.03937614 RMS(Int)= 0.00798015 Iteration 2 RMS(Cart)= 0.00686537 RMS(Int)= 0.00080792 Iteration 3 RMS(Cart)= 0.00052847 RMS(Int)= 0.00066016 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00066016 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07871 0.00007 0.00000 0.00221 0.00221 2.08092 R2 2.67384 -0.00413 0.00000 -0.00840 -0.00862 2.66522 R3 2.72706 -0.00648 0.00000 -0.00948 -0.00934 2.71772 R4 2.08278 0.00040 0.00000 0.00123 0.00123 2.08401 R5 2.58433 0.00248 0.00000 0.00190 0.00157 2.58589 R6 2.11354 0.00074 0.00000 0.01083 0.01083 2.12437 R7 3.15903 -0.00985 0.00000 -0.10019 -0.09939 3.05964 R8 2.87986 -0.00060 0.00000 0.00496 0.00503 2.88489 R9 2.08283 0.00036 0.00000 0.00165 0.00165 2.08448 R10 6.19205 -0.00037 0.00000 0.23770 0.23710 6.42915 R11 2.80041 -0.00255 0.00000 -0.00471 -0.00422 2.79620 R12 2.05406 0.00198 0.00000 -0.00188 -0.00188 2.05218 R13 2.71685 0.00664 0.00000 0.01222 0.01221 2.72906 R14 2.73269 -0.00180 0.00000 -0.01939 -0.01938 2.71331 R15 2.11709 0.00136 0.00000 0.01160 0.01160 2.12869 R16 2.88697 -0.00080 0.00000 0.01066 0.01070 2.89768 R17 2.12303 0.00019 0.00000 0.00002 0.00002 2.12305 R18 2.11564 0.00010 0.00000 0.00122 0.00122 2.11687 R19 2.88374 -0.00248 0.00000 -0.01081 -0.01047 2.87327 R20 2.12280 0.00025 0.00000 0.00187 0.00187 2.12467 R21 2.12864 0.00015 0.00000 0.00154 0.00154 2.13018 R22 2.31200 0.00267 0.00000 0.00405 0.00405 2.31605 R23 2.59706 0.00612 0.00000 0.01163 0.01161 2.60867 R24 2.31261 -0.00129 0.00000 0.00137 0.00137 2.31398 R25 2.72253 0.00030 0.00000 0.01126 0.01120 2.73374 A1 2.10079 -0.00029 0.00000 -0.00313 -0.00336 2.09743 A2 2.10866 -0.00114 0.00000 -0.00873 -0.00900 2.09966 A3 2.06637 0.00142 0.00000 0.01172 0.01221 2.07857 A4 2.06882 0.00023 0.00000 0.00397 0.00386 2.07268 A5 2.10152 -0.00025 0.00000 -0.00257 -0.00255 2.09897 A6 2.10757 0.00005 0.00000 0.00023 0.00018 2.10775 A7 2.01917 -0.00073 0.00000 -0.02433 -0.02523 1.99393 A8 1.89023 0.00150 0.00000 0.01593 0.01598 1.90621 A9 1.92330 0.00053 0.00000 0.00129 0.00043 1.92373 A10 1.78553 0.00054 0.00000 0.03599 0.03601 1.82154 A11 1.96012 -0.00067 0.00000 -0.03307 -0.03346 1.92666 A12 1.87390 -0.00112 0.00000 0.01190 0.01249 1.88639 A13 2.09975 0.00058 0.00000 0.00275 0.00299 2.10274 A14 1.24114 -0.00184 0.00000 -0.03645 -0.03603 1.20510 A15 2.12723 -0.00043 0.00000 0.00644 0.00497 2.13221 A16 2.00054 0.00007 0.00000 0.03162 0.03169 2.03224 A17 2.04875 0.00012 0.00000 -0.00351 -0.00337 2.04538 A18 1.59721 -0.00039 0.00000 -0.03207 -0.03203 1.56519 A19 1.01870 0.00010 0.00000 -0.02059 -0.01681 1.00188 A20 1.32379 -0.00180 0.00000 -0.05061 -0.05018 1.27360 A21 3.06991 0.00091 0.00000 0.03398 0.03384 3.10376 A22 2.09466 0.00178 0.00000 0.01488 0.01022 2.10488 A23 2.06278 0.00057 0.00000 0.04285 0.04231 2.10509 A24 1.88897 0.00092 0.00000 0.01638 0.01626 1.90524 A25 2.08607 0.00017 0.00000 0.02828 0.02832 2.11439 A26 1.71362 0.00094 0.00000 0.04301 0.04412 1.75774 A27 1.92015 0.00046 0.00000 0.00684 0.00627 1.92642 A28 2.00195 -0.00077 0.00000 -0.04673 -0.04828 1.95368 A29 1.80644 -0.00008 0.00000 -0.00801 -0.00814 1.79830 A30 1.93827 -0.00076 0.00000 -0.02552 -0.02657 1.91170 A31 1.87565 0.00047 0.00000 0.00694 0.00700 1.88265 A32 1.92285 -0.00044 0.00000 -0.00552 -0.00560 1.91725 A33 1.96488 0.00038 0.00000 -0.00158 -0.00155 1.96334 A34 1.87533 -0.00006 0.00000 -0.00218 -0.00216 1.87317 A35 1.89297 -0.00068 0.00000 0.00147 0.00123 1.89420 A36 1.92895 0.00030 0.00000 0.00112 0.00130 1.93025 A37 1.96426 -0.00037 0.00000 0.00576 0.00599 1.97025 A38 1.91126 0.00019 0.00000 -0.00407 -0.00408 1.90718 A39 1.88196 0.00014 0.00000 0.00231 0.00217 1.88413 A40 1.94161 0.00050 0.00000 -0.00167 -0.00176 1.93985 A41 1.89888 -0.00029 0.00000 -0.00007 -0.00013 1.89876 A42 1.86202 -0.00019 0.00000 -0.00252 -0.00249 1.85953 A43 2.30052 -0.00057 0.00000 -0.01560 -0.01563 2.28489 A44 1.92206 -0.00168 0.00000 0.00043 0.00045 1.92252 A45 2.05976 0.00227 0.00000 0.01555 0.01553 2.07530 A46 2.39350 0.00130 0.00000 0.00955 0.00958 2.40308 A47 1.90010 -0.00022 0.00000 -0.00044 -0.00051 1.89959 A48 1.98946 -0.00108 0.00000 -0.00901 -0.00899 1.98048 A49 1.87776 0.00151 0.00000 0.00022 0.00008 1.87784 D1 -0.01708 -0.00048 0.00000 -0.01434 -0.01453 -0.03161 D2 -3.04943 -0.00078 0.00000 -0.03112 -0.03117 -3.08060 D3 2.99542 -0.00065 0.00000 -0.01616 -0.01651 2.97891 D4 -0.03693 -0.00096 0.00000 -0.03294 -0.03315 -0.07009 D5 -0.32364 -0.00196 0.00000 -0.06983 -0.06956 -0.39321 D6 1.66760 -0.00069 0.00000 -0.02812 -0.02865 1.63895 D7 -2.57054 -0.00088 0.00000 -0.00377 -0.00373 -2.57427 D8 2.94765 -0.00185 0.00000 -0.06844 -0.06801 2.87963 D9 -1.34429 -0.00058 0.00000 -0.02672 -0.02710 -1.37139 D10 0.70075 -0.00077 0.00000 -0.00238 -0.00218 0.69857 D11 2.88475 0.00000 0.00000 0.01090 0.01067 2.89541 D12 0.99868 0.00094 0.00000 -0.00730 -0.00809 0.99060 D13 -0.39119 0.00253 0.00000 0.06157 0.06153 -0.32967 D14 -0.14516 -0.00032 0.00000 -0.00648 -0.00654 -0.15170 D15 -2.03122 0.00062 0.00000 -0.02469 -0.02530 -2.05652 D16 2.86209 0.00220 0.00000 0.04418 0.04432 2.90640 D17 0.07197 0.00006 0.00000 -0.03808 -0.03777 0.03420 D18 2.24521 -0.00010 0.00000 -0.04815 -0.04755 2.19766 D19 -2.01305 -0.00035 0.00000 -0.05387 -0.05360 -2.06665 D20 2.21257 0.00021 0.00000 -0.03948 -0.03930 2.17327 D21 -1.89738 0.00006 0.00000 -0.04955 -0.04908 -1.94646 D22 0.12755 -0.00020 0.00000 -0.05528 -0.05513 0.07242 D23 -2.00457 -0.00076 0.00000 -0.05478 -0.05434 -2.05891 D24 0.16867 -0.00091 0.00000 -0.06484 -0.06412 0.10455 D25 2.19359 -0.00117 0.00000 -0.07057 -0.07017 2.12343 D26 1.11788 0.00019 0.00000 0.01805 0.01812 1.13599 D27 -3.12722 0.00016 0.00000 0.01644 0.01650 -3.11072 D28 -0.96540 0.00049 0.00000 0.01263 0.01292 -0.95248 D29 -1.16075 0.00129 0.00000 0.07780 0.07774 -1.08301 D30 0.87734 0.00126 0.00000 0.07619 0.07612 0.95346 D31 3.03916 0.00159 0.00000 0.07238 0.07254 3.11170 D32 -3.11016 0.00162 0.00000 0.04473 0.04503 -3.06514 D33 -1.07207 0.00159 0.00000 0.04313 0.04340 -1.02867 D34 1.08975 0.00192 0.00000 0.03932 0.03983 1.12958 D35 2.17222 -0.00324 0.00000 -0.12723 -0.12766 2.04457 D36 -1.67495 0.00177 0.00000 -0.01722 -0.01777 -1.69272 D37 1.58483 -0.00063 0.00000 0.04015 0.03956 1.62439 D38 0.15706 -0.00324 0.00000 -0.11264 -0.11251 0.04455 D39 2.59307 0.00177 0.00000 -0.00263 -0.00262 2.59045 D40 -0.43033 -0.00063 0.00000 0.05474 0.05471 -0.37563 D41 -1.95855 -0.00319 0.00000 -0.10069 -0.10005 -2.05860 D42 0.47746 0.00182 0.00000 0.00932 0.00984 0.48730 D43 -2.54594 -0.00057 0.00000 0.06669 0.06717 -2.47877 D44 0.08727 -0.00267 0.00000 -0.05137 -0.05148 0.03579 D45 2.25644 -0.00214 0.00000 -0.05246 -0.05255 2.20389 D46 -2.00712 -0.00219 0.00000 -0.05633 -0.05646 -2.06359 D47 3.09826 -0.00018 0.00000 -0.00169 -0.00176 3.09650 D48 -1.01575 0.00035 0.00000 -0.00278 -0.00283 -1.01859 D49 1.00387 0.00030 0.00000 -0.00665 -0.00675 0.99712 D50 -1.10997 -0.00030 0.00000 0.01475 0.01500 -1.09497 D51 1.05921 0.00023 0.00000 0.01366 0.01393 1.07314 D52 3.07882 0.00019 0.00000 0.00979 0.01002 3.08884 D53 0.78631 0.00039 0.00000 0.01051 0.00991 0.79622 D54 -1.24071 -0.00039 0.00000 -0.03179 -0.03168 -1.27239 D55 2.92816 0.00104 0.00000 0.03127 0.03021 2.95837 D56 1.47774 -0.00357 0.00000 -0.09976 -0.10013 1.37761 D57 -0.54928 -0.00435 0.00000 -0.14207 -0.14172 -0.69100 D58 -2.66359 -0.00292 0.00000 -0.07901 -0.07983 -2.74342 D59 -2.36417 0.00068 0.00000 0.01038 0.01181 -2.35237 D60 1.89199 -0.00010 0.00000 -0.03193 -0.02979 1.86221 D61 -0.22232 0.00133 0.00000 0.03114 0.03210 -0.19022 D62 0.08084 0.00067 0.00000 -0.08202 -0.08214 -0.00130 D63 -3.04233 0.00043 0.00000 -0.08926 -0.08957 -3.13191 D64 -0.48408 0.00293 0.00000 0.07081 0.07200 -0.41208 D65 2.67593 0.00269 0.00000 0.06357 0.06457 2.74050 D66 -2.94008 -0.00179 0.00000 -0.02433 -0.02512 -2.96520 D67 0.21993 -0.00203 0.00000 -0.03156 -0.03255 0.18738 D68 -0.78189 0.00037 0.00000 0.02138 0.02114 -0.76075 D69 2.40553 -0.00040 0.00000 0.01030 0.00972 2.41525 D70 -3.03016 -0.00006 0.00000 -0.01200 -0.01202 -3.04218 D71 0.15726 -0.00083 0.00000 -0.02308 -0.02345 0.13381 D72 1.09629 0.00133 0.00000 0.06300 0.06294 1.15923 D73 -1.99947 0.00056 0.00000 0.05192 0.05152 -1.94796 D74 0.58143 0.00039 0.00000 0.01522 0.01526 0.59669 D75 -1.57091 0.00003 0.00000 0.01756 0.01752 -1.55339 D76 2.66601 0.00015 0.00000 0.02166 0.02166 2.68767 D77 -1.49175 0.00001 0.00000 0.00659 0.00669 -1.48506 D78 2.63910 -0.00035 0.00000 0.00893 0.00895 2.64805 D79 0.59283 -0.00023 0.00000 0.01303 0.01309 0.60592 D80 2.73987 0.00032 0.00000 0.00771 0.00782 2.74769 D81 0.58753 -0.00004 0.00000 0.01005 0.01009 0.59761 D82 -1.45874 0.00008 0.00000 0.01415 0.01422 -1.44452 D83 -0.02746 -0.00065 0.00000 0.00201 0.00215 -0.02531 D84 -3.13037 -0.00123 0.00000 -0.00648 -0.00684 -3.13721 D85 -0.11556 0.00145 0.00000 0.01832 0.01877 -0.09679 D86 3.03975 0.00125 0.00000 0.01274 0.01312 3.05287 Item Value Threshold Converged? Maximum Force 0.009850 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.218463 0.001800 NO RMS Displacement 0.045608 0.001200 NO Predicted change in Energy=-6.425342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149805 1.420456 1.236980 2 1 0 -3.023984 1.487906 0.570764 3 6 0 -1.800520 2.510669 2.060747 4 1 0 -2.399559 3.434620 2.000285 5 6 0 -1.262619 0.291325 1.157910 6 1 0 -1.724696 -0.627965 0.704984 7 6 0 -0.674322 2.456106 2.836124 8 1 0 -0.268509 3.371668 3.298509 9 6 0 0.080534 1.952492 -0.442787 10 1 0 0.460686 2.798703 0.121777 11 6 0 -0.030523 0.649768 0.170530 12 1 0 0.846804 0.423577 0.839880 13 6 0 -0.688322 -0.026065 2.536318 14 1 0 -1.536795 -0.352396 3.196456 15 1 0 0.026145 -0.885631 2.461998 16 6 0 -0.013276 1.176720 3.176197 17 1 0 1.072529 1.232399 2.889779 18 1 0 -0.043933 1.056859 4.296627 19 6 0 -0.016243 -0.301145 -1.032311 20 6 0 0.408794 1.793181 -1.831471 21 8 0 0.758224 2.502484 -2.766462 22 8 0 -0.175113 -1.514619 -1.098144 23 8 0 0.264651 0.398743 -2.188549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101173 0.000000 3 C 1.410375 2.182420 0.000000 4 H 2.168379 2.494621 1.102809 0.000000 5 C 1.438155 2.208835 2.455594 3.447105 0.000000 6 H 2.158649 2.486578 3.419776 4.317157 1.124166 7 C 2.409748 3.404435 1.368396 2.152338 2.801567 8 H 3.405350 4.310661 2.149519 2.496142 3.880584 9 C 2.842375 3.298660 3.180819 3.783671 2.669414 10 H 3.155615 3.750027 2.992595 3.480544 3.214078 11 C 2.494520 3.134241 3.188850 4.088488 1.619093 12 H 3.182942 4.023458 3.585358 4.577313 2.137358 13 C 2.432414 3.407467 2.810369 3.897692 1.526618 14 H 2.712625 3.534502 3.091364 4.064072 2.155277 15 H 3.399039 4.302759 3.877185 4.976123 2.178712 16 C 2.895639 3.993680 2.493570 3.489302 2.533430 17 H 3.626368 4.714290 3.252027 4.206706 3.055799 18 H 3.732070 4.790466 3.193482 4.059053 3.452939 19 C 3.558887 3.849293 4.544992 5.369616 2.588733 20 C 4.012573 4.200939 4.532684 5.026283 3.739732 21 O 5.065073 5.145050 5.463441 5.793302 4.936976 22 O 4.238736 4.462788 5.368751 6.248471 3.087699 23 O 4.313670 4.428905 5.175102 5.819012 3.680065 6 7 8 9 10 6 H 0.000000 7 C 3.893140 0.000000 8 H 4.984367 1.103058 0.000000 9 C 3.351864 3.402160 4.016614 0.000000 10 H 4.105859 2.961975 3.309327 1.085965 0.000000 11 C 2.188256 3.283706 4.153267 1.444154 2.204900 12 H 2.781465 3.229550 3.997502 2.137753 2.511172 13 C 2.188639 2.500251 3.507387 3.657991 3.889672 14 H 2.513699 2.959964 3.935431 4.601343 4.834564 15 H 2.493780 3.434798 4.348697 4.061487 4.386317 16 C 3.506100 1.479683 2.213120 3.702387 3.490695 17 H 4.007337 2.133501 2.557717 3.550857 3.238749 18 H 4.308538 2.118574 2.530813 4.824904 4.551707 19 C 2.458417 4.795862 5.684118 2.331477 3.341921 20 C 4.104550 4.837257 5.409904 1.435820 2.197486 21 O 5.292970 5.783019 6.212370 2.482180 2.918596 22 O 2.537446 5.611982 6.573818 3.537755 4.527383 23 O 3.658437 5.510150 6.263414 2.344295 3.337041 11 12 13 14 15 11 C 0.000000 12 H 1.126452 0.000000 13 C 2.546842 2.331672 0.000000 14 H 3.525538 3.440513 1.123468 0.000000 15 H 2.758892 2.240262 1.120197 1.807361 0.000000 16 C 3.051559 2.601026 1.520468 2.158638 2.182871 17 H 2.991738 2.215227 2.193003 3.068257 2.400827 18 H 4.146153 3.625405 2.164867 2.329166 2.672835 19 C 1.533384 2.185216 3.641768 4.494127 3.543108 20 C 2.346999 3.033774 4.857047 5.802489 5.075070 21 O 3.560983 4.163581 6.050251 6.998132 6.273122 22 O 2.512969 2.925210 3.960871 4.652798 3.620875 23 O 2.390689 3.083975 4.838698 5.727801 4.830537 16 17 18 19 20 16 C 0.000000 17 H 1.124326 0.000000 18 H 1.127240 1.804584 0.000000 19 C 4.460452 4.349709 5.499320 0.000000 20 C 5.063093 4.800544 6.188758 2.281560 0.000000 21 O 6.137431 5.805598 7.254000 3.386357 1.224508 22 O 5.053661 5.000625 5.977731 1.225599 3.438061 23 O 5.427982 5.209324 6.525784 1.380446 1.446631 21 22 23 21 O 0.000000 22 O 4.448766 0.000000 23 O 2.236811 2.245736 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 1.385412 0.234029 1.453708 2 1 0 0.990317 0.331092 2.476967 3 6 0 2.204611 1.245822 0.911171 4 1 0 2.413284 2.142201 1.518749 5 6 0 0.942490 -0.838004 0.603500 6 1 0 0.527844 -1.724550 1.156541 7 6 0 2.638013 1.161678 -0.384047 8 1 0 3.076368 2.040910 -0.885577 9 6 0 -0.758507 1.043928 -0.227591 10 1 0 -0.223478 1.842257 -0.733295 11 6 0 -0.291323 -0.320197 -0.308117 12 1 0 0.087739 -0.575121 -1.337787 13 6 0 2.070606 -1.272708 -0.328676 14 1 0 2.892201 -1.706150 0.303218 15 1 0 1.709429 -2.085498 -1.009680 16 6 0 2.639445 -0.114506 -1.132922 17 1 0 2.080668 0.021502 -2.099037 18 1 0 3.705662 -0.353721 -1.409741 19 6 0 -1.554657 -1.136594 -0.010212 20 6 0 -2.193113 1.048073 -0.168709 21 8 0 -3.099904 1.867902 -0.239619 22 8 0 -1.714054 -2.342312 0.141210 23 8 0 -2.655778 -0.305847 0.044786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169010 0.5977624 0.4868063 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 452.2423270437 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011496 -0.000163 -0.000376 Ang= 1.32 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) = -0.109365975965E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 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 -0.003712527 0.004905911 0.002696890 2 1 0.000421270 0.000418542 -0.000884903 3 6 -0.000343051 -0.001102687 -0.003769808 4 1 0.000885768 0.000507780 -0.001055191 5 6 0.006964871 0.000585669 -0.004366400 6 1 -0.001729179 0.000109844 0.001307441 7 6 -0.005549607 -0.000850519 0.005693168 8 1 0.000284030 -0.000622625 0.000767755 9 6 0.031957012 -0.002989920 0.004719879 10 1 -0.009702392 0.006790182 -0.001421489 11 6 -0.008481200 -0.009749791 0.001295049 12 1 0.001637856 -0.000429153 -0.001410134 13 6 -0.000644743 -0.000695783 0.001039985 14 1 0.000134117 -0.001291791 -0.000289996 15 1 0.000927102 0.000694366 -0.000172850 16 6 -0.000404670 0.001531661 -0.001737517 17 1 0.000167021 -0.000014766 -0.000319591 18 1 0.000914390 0.000292338 0.000061998 19 6 0.001024271 0.000124183 -0.001016913 20 6 -0.014577757 -0.000568972 -0.005176606 21 8 -0.000184282 -0.001184041 0.000640070 22 8 -0.000486317 0.003535843 -0.001274841 23 8 0.000498017 0.000003728 0.004674006 ------------------------------------------------------------------- Cartesian Forces: Max 0.031957012 RMS 0.005194167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004596179 RMS 0.001228793 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 --- -0.04910 -0.00262 0.00298 0.00380 0.00619 Eigenvalues --- 0.00733 0.00943 0.01063 0.01399 0.01633 Eigenvalues --- 0.01907 0.02194 0.02387 0.02561 0.02683 Eigenvalues --- 0.02818 0.02967 0.03298 0.03371 0.03564 Eigenvalues --- 0.03680 0.03855 0.04146 0.04549 0.04690 Eigenvalues --- 0.05318 0.06089 0.06229 0.06377 0.06816 Eigenvalues --- 0.07737 0.08099 0.09249 0.09463 0.09693 Eigenvalues --- 0.10690 0.12711 0.13977 0.14378 0.17972 Eigenvalues --- 0.19338 0.22082 0.23198 0.25828 0.30749 Eigenvalues --- 0.32704 0.34916 0.37181 0.39097 0.39764 Eigenvalues --- 0.39814 0.39962 0.40448 0.40458 0.41241 Eigenvalues --- 0.41341 0.42332 0.43893 0.45454 0.55637 Eigenvalues --- 0.62039 0.93415 0.94913 Eigenvectors required to have negative eigenvalues: R7 R10 R3 D56 A25 1 -0.76795 -0.44455 0.15541 0.10808 0.10322 D35 D41 D58 D38 D7 1 0.09735 0.07865 0.07847 0.07480 0.07300 RFO step: Lambda0=5.018656222D-05 Lambda=-7.95581809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.00524457 RMS(Int)= 0.04192697 Iteration 2 RMS(Cart)= 0.00183627 RMS(Int)= 0.04029157 Iteration 3 RMS(Cart)= 0.00167221 RMS(Int)= 0.03880361 Iteration 4 RMS(Cart)= 0.00153182 RMS(Int)= 0.03744165 Iteration 5 RMS(Cart)= 0.00141042 RMS(Int)= 0.03618854 Iteration 6 RMS(Cart)= 0.00130447 RMS(Int)= 0.03503030 Iteration 7 RMS(Cart)= 0.00121128 RMS(Int)= 0.03395544 Iteration 8 RMS(Cart)= 0.00112873 RMS(Int)= 0.03295437 Iteration 9 RMS(Cart)= 0.00105517 RMS(Int)= 0.03201901 Iteration 10 RMS(Cart)= 0.00098921 RMS(Int)= 0.03114252 Iteration 11 RMS(Cart)= 0.00092980 RMS(Int)= 0.03031902 Iteration 12 RMS(Cart)= 0.00087604 RMS(Int)= 0.02954344 Iteration 13 RMS(Cart)= 0.00082722 RMS(Int)= 0.02881136 Iteration 14 RMS(Cart)= 0.00078268 RMS(Int)= 0.02811894 Iteration 15 RMS(Cart)= 0.00074191 RMS(Int)= 0.02746280 Iteration 16 RMS(Cart)= 0.00070449 RMS(Int)= 0.02683996 Iteration 17 RMS(Cart)= 0.00067001 RMS(Int)= 0.02624776 Iteration 18 RMS(Cart)= 0.00063821 RMS(Int)= 0.02568383 Iteration 19 RMS(Cart)= 0.00060876 RMS(Int)= 0.02514606 Iteration 20 RMS(Cart)= 0.00058143 RMS(Int)= 0.02463256 Iteration 21 RMS(Cart)= 0.00055602 RMS(Int)= 0.02414162 Iteration 22 RMS(Cart)= 0.00053233 RMS(Int)= 0.02367170 Iteration 23 RMS(Cart)= 0.00051024 RMS(Int)= 0.02322138 Iteration 24 RMS(Cart)= 0.00048956 RMS(Int)= 0.02278940 Iteration 25 RMS(Cart)= 0.00047018 RMS(Int)= 0.02237460 Iteration 26 RMS(Cart)= 0.00045200 RMS(Int)= 0.02197592 Iteration 27 RMS(Cart)= 0.00043491 RMS(Int)= 0.02159239 Iteration 28 RMS(Cart)= 0.00041882 RMS(Int)= 0.02122311 Iteration 29 RMS(Cart)= 0.00040365 RMS(Int)= 0.02086726 Iteration 30 RMS(Cart)= 0.00038933 RMS(Int)= 0.02052409 Iteration 31 RMS(Cart)= 0.00037578 RMS(Int)= 0.02019291 Iteration 32 RMS(Cart)= 0.00036298 RMS(Int)= 0.01987307 Iteration 33 RMS(Cart)= 0.00035085 RMS(Int)= 0.01956396 Iteration 34 RMS(Cart)= 0.00033934 RMS(Int)= 0.01926502 Iteration 35 RMS(Cart)= 0.00032842 RMS(Int)= 0.01897575 Iteration 36 RMS(Cart)= 0.00031803 RMS(Int)= 0.01869567 Iteration 37 RMS(Cart)= 0.00030815 RMS(Int)= 0.01842431 Iteration 38 RMS(Cart)= 0.00029875 RMS(Int)= 0.01816127 Iteration 39 RMS(Cart)= 0.00028978 RMS(Int)= 0.01790615 Iteration 40 RMS(Cart)= 0.00028123 RMS(Int)= 0.01765859 Iteration 41 RMS(Cart)= 0.00027307 RMS(Int)= 0.01741823 Iteration 42 RMS(Cart)= 0.00026527 RMS(Int)= 0.01718477 Iteration 43 RMS(Cart)= 0.00025781 RMS(Int)= 0.01695789 Iteration 44 RMS(Cart)= 0.00025067 RMS(Int)= 0.01673731 Iteration 45 RMS(Cart)= 0.00024383 RMS(Int)= 0.01652277 Iteration 46 RMS(Cart)= 0.00011487 RMS(Int)= 0.01642200 Iteration 47 RMS(Cart)= 0.00011338 RMS(Int)= 0.01632254 Iteration 48 RMS(Cart)= 0.00011191 RMS(Int)= 0.01622436 Iteration 49 RMS(Cart)= 0.00011048 RMS(Int)= 0.01612745 Iteration 50 RMS(Cart)= 0.00010907 RMS(Int)= 0.01603178 Iteration 51 RMS(Cart)= 0.00010769 RMS(Int)= 0.01593732 Iteration 52 RMS(Cart)= 0.00010634 RMS(Int)= 0.01584405 Iteration 53 RMS(Cart)= 0.00010501 RMS(Int)= 0.01575195 New curvilinear step failed, DQL= 7.00D+00 SP=-2.56D-03. ITry= 1 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00474180 RMS(Int)= 0.03773469 Iteration 2 RMS(Cart)= 0.00154772 RMS(Int)= 0.03635746 Iteration 3 RMS(Cart)= 0.00141373 RMS(Int)= 0.03510041 Iteration 4 RMS(Cart)= 0.00129882 RMS(Int)= 0.03394633 Iteration 5 RMS(Cart)= 0.00119925 RMS(Int)= 0.03288136 Iteration 6 RMS(Cart)= 0.00111219 RMS(Int)= 0.03189425 Iteration 7 RMS(Cart)= 0.00103545 RMS(Int)= 0.03097571 Iteration 8 RMS(Cart)= 0.00096735 RMS(Int)= 0.03011799 Iteration 9 RMS(Cart)= 0.00090654 RMS(Int)= 0.02931451 Iteration 10 RMS(Cart)= 0.00085192 RMS(Int)= 0.02855975 Iteration 11 RMS(Cart)= 0.00080264 RMS(Int)= 0.02784890 Iteration 12 RMS(Cart)= 0.00075796 RMS(Int)= 0.02717786 Iteration 13 RMS(Cart)= 0.00071728 RMS(Int)= 0.02654303 Iteration 14 RMS(Cart)= 0.00068012 RMS(Int)= 0.02594128 Iteration 15 RMS(Cart)= 0.00064604 RMS(Int)= 0.02536984 Iteration 16 RMS(Cart)= 0.00061469 RMS(Int)= 0.02482627 Iteration 17 RMS(Cart)= 0.00058577 RMS(Int)= 0.02430840 Iteration 18 RMS(Cart)= 0.00055903 RMS(Int)= 0.02381430 Iteration 19 RMS(Cart)= 0.00053423 RMS(Int)= 0.02334223 Iteration 20 RMS(Cart)= 0.00051117 RMS(Int)= 0.02289063 Iteration 21 RMS(Cart)= 0.00048970 RMS(Int)= 0.02245809 Iteration 22 RMS(Cart)= 0.00046965 RMS(Int)= 0.02204335 Iteration 23 RMS(Cart)= 0.00045090 RMS(Int)= 0.02164523 Iteration 24 RMS(Cart)= 0.00043333 RMS(Int)= 0.02126270 Iteration 25 RMS(Cart)= 0.00041684 RMS(Int)= 0.02089480 Iteration 26 RMS(Cart)= 0.00040134 RMS(Int)= 0.02054063 Iteration 27 RMS(Cart)= 0.00038675 RMS(Int)= 0.02019940 Iteration 28 RMS(Cart)= 0.00037299 RMS(Int)= 0.01987036 Iteration 29 RMS(Cart)= 0.00036000 RMS(Int)= 0.01955283 Iteration 30 RMS(Cart)= 0.00034772 RMS(Int)= 0.01924618 Iteration 31 RMS(Cart)= 0.00033609 RMS(Int)= 0.01894983 Iteration 32 RMS(Cart)= 0.00032507 RMS(Int)= 0.01866323 Iteration 33 RMS(Cart)= 0.00031462 RMS(Int)= 0.01838589 Iteration 34 RMS(Cart)= 0.00030469 RMS(Int)= 0.01811734 Iteration 35 RMS(Cart)= 0.00029525 RMS(Int)= 0.01785714 Iteration 36 RMS(Cart)= 0.00028626 RMS(Int)= 0.01760489 Iteration 37 RMS(Cart)= 0.00027770 RMS(Int)= 0.01736022 Iteration 38 RMS(Cart)= 0.00026954 RMS(Int)= 0.01712276 Iteration 39 RMS(Cart)= 0.00026175 RMS(Int)= 0.01689220 Iteration 40 RMS(Cart)= 0.00025431 RMS(Int)= 0.01666821 Iteration 41 RMS(Cart)= 0.00024720 RMS(Int)= 0.01645051 Iteration 42 RMS(Cart)= 0.00024040 RMS(Int)= 0.01623883 Iteration 43 RMS(Cart)= 0.00023389 RMS(Int)= 0.01603290 Iteration 44 RMS(Cart)= 0.00022765 RMS(Int)= 0.01583248 Iteration 45 RMS(Cart)= 0.00022167 RMS(Int)= 0.01563736 Iteration 46 RMS(Cart)= 0.00021593 RMS(Int)= 0.01544730 Iteration 47 RMS(Cart)= 0.00021042 RMS(Int)= 0.01526211 Iteration 48 RMS(Cart)= 0.00020513 RMS(Int)= 0.01508160 Iteration 49 RMS(Cart)= 0.00020004 RMS(Int)= 0.01490558 Iteration 50 RMS(Cart)= 0.00019515 RMS(Int)= 0.01473388 Iteration 51 RMS(Cart)= 0.00019045 RMS(Int)= 0.01456633 Iteration 52 RMS(Cart)= 0.00018591 RMS(Int)= 0.01440279 Iteration 53 RMS(Cart)= 0.00018155 RMS(Int)= 0.01424311 Iteration 54 RMS(Cart)= 0.00017734 RMS(Int)= 0.01408714 Iteration 55 RMS(Cart)= 0.00017328 RMS(Int)= 0.01393475 Iteration 56 RMS(Cart)= 0.00016937 RMS(Int)= 0.01378582 Iteration 57 RMS(Cart)= 0.00016559 RMS(Int)= 0.01364022 Iteration 58 RMS(Cart)= 0.00016194 RMS(Int)= 0.01349785 Iteration 59 RMS(Cart)= 0.00015842 RMS(Int)= 0.01335858 Iteration 60 RMS(Cart)= 0.00015501 RMS(Int)= 0.01322233 Iteration 61 RMS(Cart)= 0.00015171 RMS(Int)= 0.01308898 Iteration 62 RMS(Cart)= 0.00014853 RMS(Int)= 0.01295844 Iteration 63 RMS(Cart)= 0.00014544 RMS(Int)= 0.01283063 Iteration 64 RMS(Cart)= 0.00014246 RMS(Int)= 0.01270545 Iteration 65 RMS(Cart)= 0.00013956 RMS(Int)= 0.01258282 Iteration 66 RMS(Cart)= 0.00013676 RMS(Int)= 0.01246266 Iteration 67 RMS(Cart)= 0.00013404 RMS(Int)= 0.01234491 Iteration 68 RMS(Cart)= 0.00013141 RMS(Int)= 0.01222947 Iteration 69 RMS(Cart)= 0.00012886 RMS(Int)= 0.01211628 Iteration 70 RMS(Cart)= 0.00012638 RMS(Int)= 0.01200529 Iteration 71 RMS(Cart)= 0.00012397 RMS(Int)= 0.01189641 Iteration 72 RMS(Cart)= 0.00012164 RMS(Int)= 0.01178959 Iteration 73 RMS(Cart)= 0.00011937 RMS(Int)= 0.01168477 Iteration 74 RMS(Cart)= 0.00011717 RMS(Int)= 0.01158190 Iteration 75 RMS(Cart)= 0.00011503 RMS(Int)= 0.01148091 Iteration 76 RMS(Cart)= 0.00011294 RMS(Int)= 0.01138175 Iteration 77 RMS(Cart)= 0.00011092 RMS(Int)= 0.01128438 Iteration 78 RMS(Cart)= 0.00010895 RMS(Int)= 0.01118875 Iteration 79 RMS(Cart)= 0.00010704 RMS(Int)= 0.01109480 Iteration 80 RMS(Cart)= 0.00010517 RMS(Int)= 0.01100250 Iteration 81 RMS(Cart)= 0.00010336 RMS(Int)= 0.01091180 Iteration 82 RMS(Cart)= 0.00010159 RMS(Int)= 0.01082265 Iteration 83 RMS(Cart)= 0.00009987 RMS(Int)= 0.01073502 Iteration 84 RMS(Cart)= 0.00009820 RMS(Int)= 0.01064886 Iteration 85 RMS(Cart)= 0.00009656 RMS(Int)= 0.01056415 Iteration 86 RMS(Cart)= 0.00009497 RMS(Int)= 0.01048083 Iteration 87 RMS(Cart)= 0.00009342 RMS(Int)= 0.01039889 Iteration 88 RMS(Cart)= 0.00009191 RMS(Int)= 0.01031827 Iteration 89 RMS(Cart)= 0.00009043 RMS(Int)= 0.01023896 Iteration 90 RMS(Cart)= 0.00008899 RMS(Int)= 0.01016091 Iteration 91 RMS(Cart)= 0.00008759 RMS(Int)= 0.01008411 Iteration 92 RMS(Cart)= 0.00008621 RMS(Int)= 0.01000850 Iteration 93 RMS(Cart)= 0.00008488 RMS(Int)= 0.00993408 Iteration 94 RMS(Cart)= 0.00008357 RMS(Int)= 0.00986081 Iteration 95 RMS(Cart)= 0.00008229 RMS(Int)= 0.00978866 Iteration 96 RMS(Cart)= 0.00008105 RMS(Int)= 0.00971762 Iteration 97 RMS(Cart)= 0.00007983 RMS(Int)= 0.00964764 Iteration 98 RMS(Cart)= 0.00003710 RMS(Int)= 0.00961517 Iteration 99 RMS(Cart)= 0.00003684 RMS(Int)= 0.00958293 Iteration100 RMS(Cart)= 0.00003658 RMS(Int)= 0.00955092 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00421493 RMS(Int)= 0.03355143 Iteration 2 RMS(Cart)= 0.00155210 RMS(Int)= 0.03216992 Iteration 3 RMS(Cart)= 0.00138589 RMS(Int)= 0.03093753 Iteration 4 RMS(Cart)= 0.00124818 RMS(Int)= 0.02982849 Iteration 5 RMS(Cart)= 0.00113266 RMS(Int)= 0.02882281 Iteration 6 RMS(Cart)= 0.00103431 RMS(Int)= 0.02790503 Iteration 7 RMS(Cart)= 0.00095016 RMS(Int)= 0.02706240 Iteration 8 RMS(Cart)= 0.00087732 RMS(Int)= 0.02628474 Iteration 9 RMS(Cart)= 0.00081357 RMS(Int)= 0.02556392 Iteration 10 RMS(Cart)= 0.00075765 RMS(Int)= 0.02489291 Iteration 11 RMS(Cart)= 0.00070799 RMS(Int)= 0.02426611 Iteration 12 RMS(Cart)= 0.00066367 RMS(Int)= 0.02367876 Iteration 13 RMS(Cart)= 0.00062411 RMS(Int)= 0.02312659 Iteration 14 RMS(Cart)= 0.00058847 RMS(Int)= 0.02260610 Iteration 15 RMS(Cart)= 0.00055618 RMS(Int)= 0.02211431 Iteration 16 RMS(Cart)= 0.00052684 RMS(Int)= 0.02164858 Iteration 17 RMS(Cart)= 0.00050013 RMS(Int)= 0.02120656 Iteration 18 RMS(Cart)= 0.00047561 RMS(Int)= 0.02078631 Iteration 19 RMS(Cart)= 0.00045312 RMS(Int)= 0.02038602 Iteration 20 RMS(Cart)= 0.00043240 RMS(Int)= 0.02000411 Iteration 21 RMS(Cart)= 0.00041325 RMS(Int)= 0.01963918 Iteration 22 RMS(Cart)= 0.00039552 RMS(Int)= 0.01928997 Iteration 23 RMS(Cart)= 0.00037904 RMS(Int)= 0.01895537 Iteration 24 RMS(Cart)= 0.00036370 RMS(Int)= 0.01863436 Iteration 25 RMS(Cart)= 0.00034939 RMS(Int)= 0.01832603 Iteration 26 RMS(Cart)= 0.00033601 RMS(Int)= 0.01802955 Iteration 27 RMS(Cart)= 0.00032345 RMS(Int)= 0.01774420 Iteration 28 RMS(Cart)= 0.00031171 RMS(Int)= 0.01746925 Iteration 29 RMS(Cart)= 0.00030065 RMS(Int)= 0.01720408 Iteration 30 RMS(Cart)= 0.00029024 RMS(Int)= 0.01694813 Iteration 31 RMS(Cart)= 0.00028041 RMS(Int)= 0.01670088 Iteration 32 RMS(Cart)= 0.00027113 RMS(Int)= 0.01646184 Iteration 33 RMS(Cart)= 0.00026235 RMS(Int)= 0.01623057 Iteration 34 RMS(Cart)= 0.00025404 RMS(Int)= 0.01600664 Iteration 35 RMS(Cart)= 0.00024616 RMS(Int)= 0.01578970 Iteration 36 RMS(Cart)= 0.00023867 RMS(Int)= 0.01557937 Iteration 37 RMS(Cart)= 0.00023156 RMS(Int)= 0.01537533 Iteration 38 RMS(Cart)= 0.00022478 RMS(Int)= 0.01517728 Iteration 39 RMS(Cart)= 0.00021834 RMS(Int)= 0.01498493 Iteration 40 RMS(Cart)= 0.00021219 RMS(Int)= 0.01479802 Iteration 41 RMS(Cart)= 0.00020632 RMS(Int)= 0.01461630 Iteration 42 RMS(Cart)= 0.00020071 RMS(Int)= 0.01443953 Iteration 43 RMS(Cart)= 0.00019535 RMS(Int)= 0.01426749 Iteration 44 RMS(Cart)= 0.00019022 RMS(Int)= 0.01409999 Iteration 45 RMS(Cart)= 0.00018530 RMS(Int)= 0.01393684 Iteration 46 RMS(Cart)= 0.00018059 RMS(Int)= 0.01377784 Iteration 47 RMS(Cart)= 0.00017608 RMS(Int)= 0.01362283 Iteration 48 RMS(Cart)= 0.00017174 RMS(Int)= 0.01347165 Iteration 49 RMS(Cart)= 0.00016757 RMS(Int)= 0.01332415 Iteration 50 RMS(Cart)= 0.00016357 RMS(Int)= 0.01318019 Iteration 51 RMS(Cart)= 0.00015972 RMS(Int)= 0.01303963 Iteration 52 RMS(Cart)= 0.00015601 RMS(Int)= 0.01290234 Iteration 53 RMS(Cart)= 0.00015245 RMS(Int)= 0.01276820 Iteration 54 RMS(Cart)= 0.00014901 RMS(Int)= 0.01263709 Iteration 55 RMS(Cart)= 0.00014569 RMS(Int)= 0.01250891 Iteration 56 RMS(Cart)= 0.00014249 RMS(Int)= 0.01238356 Iteration 57 RMS(Cart)= 0.00013941 RMS(Int)= 0.01226092 Iteration 58 RMS(Cart)= 0.00013643 RMS(Int)= 0.01214092 Iteration 59 RMS(Cart)= 0.00013355 RMS(Int)= 0.01202346 Iteration 60 RMS(Cart)= 0.00013077 RMS(Int)= 0.01190845 Iteration 61 RMS(Cart)= 0.00012808 RMS(Int)= 0.01179582 Iteration 62 RMS(Cart)= 0.00012547 RMS(Int)= 0.01168549 Iteration 63 RMS(Cart)= 0.00012295 RMS(Int)= 0.01157737 Iteration 64 RMS(Cart)= 0.00012051 RMS(Int)= 0.01147142 Iteration 65 RMS(Cart)= 0.00011815 RMS(Int)= 0.01136754 Iteration 66 RMS(Cart)= 0.00011586 RMS(Int)= 0.01126569 Iteration 67 RMS(Cart)= 0.00011364 RMS(Int)= 0.01116579 Iteration 68 RMS(Cart)= 0.00011149 RMS(Int)= 0.01106779 Iteration 69 RMS(Cart)= 0.00010940 RMS(Int)= 0.01097164 Iteration 70 RMS(Cart)= 0.00010737 RMS(Int)= 0.01087727 Iteration 71 RMS(Cart)= 0.00010540 RMS(Int)= 0.01078464 Iteration 72 RMS(Cart)= 0.00010349 RMS(Int)= 0.01069370 Iteration 73 RMS(Cart)= 0.00010163 RMS(Int)= 0.01060439 Iteration 74 RMS(Cart)= 0.00009983 RMS(Int)= 0.01051667 Iteration 75 RMS(Cart)= 0.00009807 RMS(Int)= 0.01043050 Iteration 76 RMS(Cart)= 0.00009637 RMS(Int)= 0.01034584 Iteration 77 RMS(Cart)= 0.00009471 RMS(Int)= 0.01026264 Iteration 78 RMS(Cart)= 0.00009309 RMS(Int)= 0.01018086 Iteration 79 RMS(Cart)= 0.00009152 RMS(Int)= 0.01010047 Iteration 80 RMS(Cart)= 0.00008999 RMS(Int)= 0.01002143 Iteration 81 RMS(Cart)= 0.00008850 RMS(Int)= 0.00994370 Iteration 82 RMS(Cart)= 0.00008705 RMS(Int)= 0.00986726 Iteration 83 RMS(Cart)= 0.00008563 RMS(Int)= 0.00979205 Iteration 84 RMS(Cart)= 0.00008425 RMS(Int)= 0.00971807 Iteration 85 RMS(Cart)= 0.00008291 RMS(Int)= 0.00964527 Iteration 86 RMS(Cart)= 0.00008160 RMS(Int)= 0.00957362 Iteration 87 RMS(Cart)= 0.00008032 RMS(Int)= 0.00950310 Iteration 88 RMS(Cart)= 0.00007907 RMS(Int)= 0.00943369 Iteration 89 RMS(Cart)= 0.00007786 RMS(Int)= 0.00936534 Iteration 90 RMS(Cart)= 0.00007667 RMS(Int)= 0.00929804 Iteration 91 RMS(Cart)= 0.00007551 RMS(Int)= 0.00923176 Iteration 92 RMS(Cart)= 0.00007438 RMS(Int)= 0.00916648 Iteration 93 RMS(Cart)= 0.00007327 RMS(Int)= 0.00910218 Iteration 94 RMS(Cart)= 0.00007219 RMS(Int)= 0.00903883 Iteration 95 RMS(Cart)= 0.00007113 RMS(Int)= 0.00897640 Iteration 96 RMS(Cart)= 0.00007010 RMS(Int)= 0.00891489 Iteration 97 RMS(Cart)= 0.00006909 RMS(Int)= 0.00885427 Iteration 98 RMS(Cart)= 0.00006811 RMS(Int)= 0.00879451 Iteration 99 RMS(Cart)= 0.00006714 RMS(Int)= 0.00873561 Iteration100 RMS(Cart)= 0.00006620 RMS(Int)= 0.00867753 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00593029 RMS(Int)= 0.02729038 Iteration 2 RMS(Cart)= 0.00551514 RMS(Int)= 0.02229612 Iteration 3 RMS(Cart)= 0.00538708 RMS(Int)= 0.01743538 Iteration 4 RMS(Cart)= 0.00551099 RMS(Int)= 0.01248118 Iteration 5 RMS(Cart)= 0.00590726 RMS(Int)= 0.00721764 Iteration 6 RMS(Cart)= 0.00637908 RMS(Int)= 0.00206090 Iteration 7 RMS(Cart)= 0.00196482 RMS(Int)= 0.00065817 Iteration 8 RMS(Cart)= 0.00030950 RMS(Int)= 0.00054369 Iteration 9 RMS(Cart)= 0.00001469 RMS(Int)= 0.00054346 Iteration 10 RMS(Cart)= 0.00000006 RMS(Int)= 0.00054346 ITry= 4 IFail=0 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08092 0.00023 0.00000 -0.00141 -0.00099 2.07993 R2 2.66522 -0.00244 0.00000 -0.01759 -0.01232 2.65290 R3 2.71772 0.00430 0.00000 0.08270 0.05820 2.77591 R4 2.08401 0.00000 0.00000 0.00079 0.00056 2.08456 R5 2.58589 0.00185 0.00000 0.01073 0.00720 2.59309 R6 2.12437 0.00009 0.00000 0.00496 0.00347 2.12784 R7 3.05964 -0.00382 0.00000 -0.13255 -0.09229 2.96735 R8 2.88489 0.00110 0.00000 0.00097 0.00069 2.88558 R9 2.08448 -0.00009 0.00000 0.00105 0.00073 2.08521 R10 6.42915 0.00143 0.00000 0.20408 0.14257 6.57172 R11 2.79620 -0.00055 0.00000 -0.00756 -0.00494 2.79125 R12 2.05218 0.00116 0.00000 -0.00202 -0.00141 2.05076 R13 2.72906 0.00460 0.00000 0.01475 0.00970 2.73876 R14 2.71331 0.00018 0.00000 0.00315 0.00217 2.71548 R15 2.12869 0.00052 0.00000 0.00939 0.00658 2.13526 R16 2.89768 -0.00193 0.00000 -0.00168 -0.00118 2.89650 R17 2.12305 0.00010 0.00000 -0.00109 -0.00077 2.12228 R18 2.11687 0.00007 0.00000 0.00127 0.00089 2.11776 R19 2.87327 0.00147 0.00000 0.00157 0.00117 2.87444 R20 2.12467 0.00024 0.00000 0.00188 0.00131 2.12598 R21 2.13018 0.00001 0.00000 0.00060 0.00042 2.13059 R22 2.31605 -0.00337 0.00000 -0.00328 -0.00230 2.31375 R23 2.60867 -0.00431 0.00000 -0.00733 -0.00493 2.60374 R24 2.31398 -0.00123 0.00000 0.00238 0.00166 2.31565 R25 2.73374 -0.00254 0.00000 -0.02461 -0.01706 2.71667 A1 2.09743 0.00040 0.00000 0.01777 0.01219 2.10962 A2 2.09966 0.00011 0.00000 -0.01632 -0.01169 2.08797 A3 2.07857 -0.00054 0.00000 -0.00063 0.00006 2.07863 A4 2.07268 -0.00045 0.00000 0.00648 0.00458 2.07726 A5 2.09897 0.00109 0.00000 0.00162 0.00100 2.09997 A6 2.10775 -0.00064 0.00000 -0.00684 -0.00474 2.10301 A7 1.99393 -0.00047 0.00000 -0.03890 -0.02749 1.96644 A8 1.90621 0.00114 0.00000 0.01733 0.01191 1.91812 A9 1.92373 -0.00015 0.00000 -0.01810 -0.01319 1.91054 A10 1.82154 -0.00009 0.00000 0.02580 0.01793 1.83948 A11 1.92666 0.00029 0.00000 -0.01079 -0.00827 1.91839 A12 1.88639 -0.00073 0.00000 0.03170 0.02295 1.90934 A13 2.10274 -0.00039 0.00000 -0.00764 -0.00492 2.09782 A14 1.20510 -0.00065 0.00000 -0.03341 -0.02309 1.18201 A15 2.13221 0.00029 0.00000 0.00594 0.00362 2.13583 A16 2.03224 0.00038 0.00000 0.03909 0.02738 2.05962 A17 2.04538 0.00018 0.00000 0.00364 0.00250 2.04788 A18 1.56519 -0.00052 0.00000 -0.02400 -0.01686 1.54833 A19 1.00188 0.00088 0.00000 0.00776 0.00790 1.00978 A20 1.27360 0.00020 0.00000 -0.03885 -0.02684 1.24676 A21 3.10376 0.00210 0.00000 0.04973 0.03467 3.13843 A22 2.10488 0.00289 0.00000 0.03671 0.02436 2.12924 A23 2.10509 0.00101 0.00000 0.03436 0.02366 2.12875 A24 1.90524 -0.00226 0.00000 -0.01084 -0.00734 1.89790 A25 2.11439 -0.00109 0.00000 0.01141 0.00781 2.12220 A26 1.75774 0.00070 0.00000 0.04552 0.03254 1.79028 A27 1.92642 0.00109 0.00000 -0.00067 -0.00093 1.92549 A28 1.95368 -0.00002 0.00000 -0.04178 -0.02985 1.92383 A29 1.79830 -0.00013 0.00000 0.00090 0.00073 1.79903 A30 1.91170 -0.00055 0.00000 -0.02016 -0.01401 1.89770 A31 1.88265 0.00025 0.00000 0.00564 0.00400 1.88665 A32 1.91725 -0.00025 0.00000 -0.00352 -0.00259 1.91465 A33 1.96334 0.00000 0.00000 -0.00285 -0.00194 1.96140 A34 1.87317 -0.00005 0.00000 0.00131 0.00094 1.87411 A35 1.89420 -0.00019 0.00000 0.00909 0.00618 1.90038 A36 1.93025 0.00023 0.00000 -0.00888 -0.00609 1.92416 A37 1.97025 -0.00006 0.00000 0.00871 0.00642 1.97667 A38 1.90718 0.00010 0.00000 -0.00384 -0.00271 1.90447 A39 1.88413 -0.00013 0.00000 0.00283 0.00180 1.88592 A40 1.93985 0.00025 0.00000 -0.00669 -0.00486 1.93499 A41 1.89876 0.00001 0.00000 0.00112 0.00075 1.89951 A42 1.85953 -0.00019 0.00000 -0.00244 -0.00166 1.85787 A43 2.28489 0.00136 0.00000 0.00865 0.00607 2.29096 A44 1.92252 0.00035 0.00000 0.00101 0.00056 1.92307 A45 2.07530 -0.00169 0.00000 -0.00896 -0.00625 2.06905 A46 2.40308 0.00051 0.00000 -0.00055 -0.00027 2.40281 A47 1.89959 0.00029 0.00000 0.01265 0.00862 1.90821 A48 1.98048 -0.00080 0.00000 -0.01205 -0.00832 1.97216 A49 1.87784 0.00194 0.00000 0.00351 0.00243 1.88027 D1 -0.03161 -0.00022 0.00000 -0.01599 -0.01123 -0.04284 D2 -3.08060 -0.00014 0.00000 -0.03110 -0.02186 -3.10247 D3 2.97891 -0.00049 0.00000 -0.01016 -0.00720 2.97171 D4 -0.07009 -0.00041 0.00000 -0.02527 -0.01783 -0.08792 D5 -0.39321 -0.00091 0.00000 -0.04071 -0.02817 -0.42138 D6 1.63895 -0.00054 0.00000 -0.02043 -0.01474 1.62421 D7 -2.57427 -0.00082 0.00000 0.01805 0.01265 -2.56162 D8 2.87963 -0.00066 0.00000 -0.04917 -0.03397 2.84566 D9 -1.37139 -0.00029 0.00000 -0.02889 -0.02055 -1.39194 D10 0.69857 -0.00057 0.00000 0.00959 0.00685 0.70542 D11 2.89541 0.00026 0.00000 0.00896 0.00637 2.90178 D12 0.99060 0.00005 0.00000 -0.02222 -0.01584 0.97475 D13 -0.32967 0.00137 0.00000 0.03738 0.02624 -0.30343 D14 -0.15170 0.00033 0.00000 -0.00717 -0.00493 -0.15663 D15 -2.05652 0.00012 0.00000 -0.03836 -0.02714 -2.08366 D16 2.90640 0.00144 0.00000 0.02124 0.01494 2.92134 D17 0.03420 0.00018 0.00000 -0.04764 -0.03301 0.00120 D18 2.19766 0.00006 0.00000 -0.05700 -0.03960 2.15806 D19 -2.06665 0.00021 0.00000 -0.05725 -0.03935 -2.10600 D20 2.17327 0.00017 0.00000 -0.06963 -0.04879 2.12448 D21 -1.94646 0.00006 0.00000 -0.07899 -0.05538 -2.00184 D22 0.07242 0.00021 0.00000 -0.07924 -0.05513 0.01729 D23 -2.05891 0.00013 0.00000 -0.05452 -0.03799 -2.09689 D24 0.10455 0.00002 0.00000 -0.06388 -0.04458 0.05997 D25 2.12343 0.00017 0.00000 -0.06413 -0.04433 2.07910 D26 1.13599 0.00054 0.00000 0.00789 0.00567 1.14166 D27 -3.11072 0.00049 0.00000 0.01073 0.00765 -3.10308 D28 -0.95248 0.00061 0.00000 -0.00539 -0.00347 -0.95595 D29 -1.08301 0.00104 0.00000 0.07998 0.05607 -1.02694 D30 0.95346 0.00099 0.00000 0.08282 0.05805 1.01151 D31 3.11170 0.00111 0.00000 0.06670 0.04693 -3.12455 D32 -3.06514 0.00139 0.00000 0.03760 0.02634 -3.03880 D33 -1.02867 0.00134 0.00000 0.04044 0.02831 -1.00036 D34 1.12958 0.00146 0.00000 0.02433 0.01720 1.14677 D35 2.04457 -0.00367 0.00000 -0.16125 -0.11182 1.93274 D36 -1.69272 0.00022 0.00000 -0.04108 -0.02929 -1.72201 D37 1.62439 -0.00093 0.00000 0.06898 0.04787 1.67226 D38 0.04455 -0.00292 0.00000 -0.13262 -0.09166 -0.04711 D39 2.59045 0.00097 0.00000 -0.01244 -0.00913 2.58131 D40 -0.37563 -0.00017 0.00000 0.09761 0.06803 -0.30760 D41 -2.05860 -0.00294 0.00000 -0.13423 -0.09249 -2.15109 D42 0.48730 0.00096 0.00000 -0.01406 -0.00996 0.47734 D43 -2.47877 -0.00019 0.00000 0.09600 0.06720 -2.41157 D44 0.03579 -0.00136 0.00000 -0.03344 -0.02335 0.01244 D45 2.20389 -0.00101 0.00000 -0.03880 -0.02714 2.17676 D46 -2.06359 -0.00126 0.00000 -0.04218 -0.02955 -2.09314 D47 3.09650 -0.00031 0.00000 -0.00643 -0.00436 3.09214 D48 -1.01859 0.00004 0.00000 -0.01180 -0.00815 -1.02673 D49 0.99712 -0.00021 0.00000 -0.01517 -0.01056 0.98656 D50 -1.09497 -0.00013 0.00000 0.02585 0.01820 -1.07676 D51 1.07314 0.00023 0.00000 0.02048 0.01441 1.08755 D52 3.08884 -0.00002 0.00000 0.01711 0.01200 3.10084 D53 0.79622 -0.00014 0.00000 0.01864 0.01221 0.80843 D54 -1.27239 -0.00025 0.00000 -0.01658 -0.01247 -1.28486 D55 2.95837 0.00048 0.00000 0.02634 0.01699 2.97536 D56 1.37761 -0.00242 0.00000 -0.08035 -0.05693 1.32068 D57 -0.69100 -0.00253 0.00000 -0.11556 -0.08160 -0.77260 D58 -2.74342 -0.00180 0.00000 -0.07265 -0.05215 -2.79557 D59 -2.35237 0.00030 0.00000 0.02351 0.01836 -2.33400 D60 1.86221 0.00019 0.00000 -0.01170 -0.00631 1.85590 D61 -0.19022 0.00092 0.00000 0.03121 0.02315 -0.16707 D62 -0.00130 0.00000 0.00000 -0.13966 -0.09784 -0.09914 D63 -3.13191 -0.00006 0.00000 -0.14591 -0.10280 3.04848 D64 -0.41208 0.00217 0.00000 0.07377 0.05296 -0.35912 D65 2.74050 0.00211 0.00000 0.06752 0.04801 2.78851 D66 -2.96520 -0.00129 0.00000 -0.03103 -0.02258 -2.98779 D67 0.18738 -0.00135 0.00000 -0.03728 -0.02754 0.15984 D68 -0.76075 -0.00029 0.00000 0.02635 0.01796 -0.74278 D69 2.41525 -0.00080 0.00000 0.00169 -0.00026 2.41498 D70 -3.04218 0.00047 0.00000 0.01204 0.00837 -3.03381 D71 0.13381 -0.00004 0.00000 -0.01262 -0.00986 0.12395 D72 1.15923 0.00081 0.00000 0.06931 0.04858 1.20782 D73 -1.94796 0.00030 0.00000 0.04465 0.03036 -1.91760 D74 0.59669 0.00046 0.00000 0.02915 0.02047 0.61716 D75 -1.55339 0.00019 0.00000 0.03283 0.02299 -1.53040 D76 2.68767 0.00027 0.00000 0.03900 0.02736 2.71502 D77 -1.48506 0.00027 0.00000 0.01786 0.01257 -1.47249 D78 2.64805 0.00000 0.00000 0.02154 0.01509 2.66314 D79 0.60592 0.00008 0.00000 0.02771 0.01946 0.62538 D80 2.74769 0.00031 0.00000 0.01593 0.01125 2.75894 D81 0.59761 0.00004 0.00000 0.01961 0.01377 0.61139 D82 -1.44452 0.00012 0.00000 0.02578 0.01814 -1.42638 D83 -0.02531 -0.00066 0.00000 -0.00906 -0.00619 -0.03150 D84 -3.13721 -0.00116 0.00000 -0.03071 -0.02205 3.12393 D85 -0.09679 0.00090 0.00000 0.02703 0.01985 -0.07694 D86 3.05287 0.00085 0.00000 0.02240 0.01620 3.06906 Item Value Threshold Converged? Maximum Force 0.004596 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.155740 0.001800 NO RMS Displacement 0.036910 0.001200 NO Predicted change in Energy=-3.290406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134799 1.464987 1.232132 2 1 0 -3.001432 1.535595 0.557302 3 6 0 -1.796181 2.528651 2.083466 4 1 0 -2.388007 3.458513 2.039474 5 6 0 -1.227297 0.314334 1.130879 6 1 0 -1.721850 -0.589803 0.677187 7 6 0 -0.686794 2.446701 2.886889 8 1 0 -0.291330 3.350655 3.380923 9 6 0 0.077127 1.953566 -0.469744 10 1 0 0.394470 2.839643 0.070497 11 6 0 -0.031260 0.659514 0.173776 12 1 0 0.870076 0.472308 0.828981 13 6 0 -0.685162 -0.029636 2.516322 14 1 0 -1.544312 -0.376856 3.150804 15 1 0 0.038776 -0.881497 2.437941 16 6 0 -0.024369 1.162237 3.191968 17 1 0 1.062240 1.231680 2.908899 18 1 0 -0.054251 1.010236 4.308737 19 6 0 0.006011 -0.318583 -1.005754 20 6 0 0.393915 1.754191 -1.857106 21 8 0 0.720339 2.439161 -2.819312 22 8 0 -0.148414 -1.532249 -1.053536 23 8 0 0.282649 0.356505 -2.174585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100651 0.000000 3 C 1.403856 2.183567 0.000000 4 H 2.165655 2.504144 1.103103 0.000000 5 C 1.468950 2.228906 2.476742 3.472558 0.000000 6 H 2.168099 2.483751 3.421681 4.323015 1.126003 7 C 2.408049 3.408025 1.372204 2.153138 2.814730 8 H 3.401679 4.314154 2.150270 2.491420 3.893325 9 C 2.833321 3.272163 3.218522 3.825954 2.636399 10 H 3.104235 3.670105 2.991272 3.464397 3.183037 11 C 2.488731 3.120342 3.202427 4.107248 1.570255 12 H 3.190174 4.024048 3.593216 4.582337 2.124870 13 C 2.446322 3.413622 2.822510 3.910787 1.526983 14 H 2.724402 3.536512 3.105579 4.081291 2.158319 15 H 3.418244 4.315321 3.888680 4.988361 2.177467 16 C 2.895950 3.992964 2.497034 3.491119 2.532600 17 H 3.617601 4.704870 3.245619 4.197486 3.040536 18 H 3.741788 4.799494 3.208074 4.073087 3.458193 19 C 3.573839 3.863397 4.571424 5.410286 2.546927 20 C 4.002677 4.171994 4.574321 5.082041 3.691825 21 O 5.051239 5.105833 5.511634 5.857362 4.890009 22 O 4.260684 4.488450 5.389511 6.284123 3.057046 23 O 4.321864 4.431551 5.212557 5.874789 3.634255 6 7 8 9 10 6 H 0.000000 7 C 3.895443 0.000000 8 H 4.988365 1.103446 0.000000 9 C 3.319714 3.477606 4.112816 0.000000 10 H 4.075290 3.042302 3.419120 1.085218 0.000000 11 C 2.161553 3.314324 4.194719 1.449288 2.223708 12 H 2.805210 3.249162 4.018228 2.123577 2.530963 13 C 2.184244 2.503911 3.511269 3.664801 3.921789 14 H 2.489105 2.962679 3.939195 4.600902 4.857267 15 H 2.507018 3.435827 4.348482 4.061242 4.424725 16 C 3.503599 1.477067 2.212724 3.747618 3.568291 17 H 4.006182 2.129761 2.558323 3.592602 3.329863 18 H 4.304552 2.117828 2.528756 4.872475 4.637970 19 C 2.427212 4.824878 5.726662 2.335600 3.359109 20 C 4.048878 4.914569 5.518624 1.436968 2.212207 21 O 5.231101 5.877142 6.348008 2.483947 2.935570 22 O 2.521768 5.625731 6.597546 3.541552 4.546605 23 O 3.611942 5.561228 6.337039 2.345064 3.349458 11 12 13 14 15 11 C 0.000000 12 H 1.129932 0.000000 13 C 2.527852 2.349006 0.000000 14 H 3.496583 3.455606 1.123063 0.000000 15 H 2.739720 2.261106 1.120668 1.808039 0.000000 16 C 3.059782 2.619111 1.521087 2.163499 2.179310 17 H 3.000669 2.222528 2.190536 3.072462 2.394744 18 H 4.149873 3.640392 2.166134 2.342033 2.662177 19 C 1.532760 2.176780 3.600865 4.436652 3.489553 20 C 2.345969 3.014136 4.844927 5.777305 5.051772 21 O 3.562389 4.147405 6.044780 6.978601 6.255398 22 O 2.514726 2.932481 3.910221 4.578203 3.556533 23 O 2.388546 3.062661 4.805244 5.677621 4.782000 16 17 18 19 20 16 C 0.000000 17 H 1.125021 0.000000 18 H 1.127462 1.804201 0.000000 19 C 4.451362 4.340903 5.478432 0.000000 20 C 5.100835 4.840917 6.226712 2.274129 0.000000 21 O 6.190364 5.864068 7.311012 3.377041 1.225388 22 O 5.029906 4.980550 5.935240 1.224383 3.426446 23 O 5.435380 5.216848 6.524902 1.377839 1.437602 21 22 23 21 O 0.000000 22 O 4.432244 0.000000 23 O 2.223668 2.238294 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 1.382326 0.317546 1.437965 2 1 0 0.976343 0.454074 2.451854 3 6 0 2.238879 1.273960 0.870161 4 1 0 2.470121 2.190181 1.439286 5 6 0 0.900803 -0.793451 0.606320 6 1 0 0.485714 -1.643993 1.216371 7 6 0 2.701865 1.115051 -0.411766 8 1 0 3.181829 1.958444 -0.937044 9 6 0 -0.771396 1.057122 -0.247922 10 1 0 -0.228733 1.875502 -0.709950 11 6 0 -0.288894 -0.308622 -0.296601 12 1 0 0.074560 -0.557704 -1.337084 13 6 0 2.038210 -1.295714 -0.280085 14 1 0 2.829723 -1.735888 0.384013 15 1 0 1.664613 -2.116760 -0.945070 16 6 0 2.657200 -0.183935 -1.113454 17 1 0 2.106511 -0.058398 -2.086416 18 1 0 3.713735 -0.473783 -1.379714 19 6 0 -1.548394 -1.132003 -0.004953 20 6 0 -2.206685 1.037612 -0.181271 21 8 0 -3.127770 1.842928 -0.249418 22 8 0 -1.704467 -2.333203 0.173581 23 8 0 -2.655002 -0.311859 0.030010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4327347 0.5937029 0.4840279 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 452.2778017103 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012776 0.000505 0.001646 Ang= 1.48 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) = -0.130462978370E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9997 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 0.007228317 -0.010472387 0.001156717 2 1 0.000832595 0.000255822 -0.000631772 3 6 0.001349295 -0.001919854 -0.001648078 4 1 0.000653613 0.000369588 -0.000870593 5 6 -0.013857143 0.013736289 0.003827767 6 1 -0.002541133 -0.000003238 0.002083456 7 6 -0.005877077 0.000185091 0.002807653 8 1 0.000141156 -0.000886478 0.001056265 9 6 0.026665648 -0.002101964 -0.001389836 10 1 -0.008570926 0.004257184 -0.002292780 11 6 0.001462800 -0.007159188 -0.000598452 12 1 0.001878250 -0.000804312 -0.001150771 13 6 -0.000499936 0.000411724 0.001037297 14 1 0.000269270 -0.000812898 -0.000185847 15 1 0.000606778 0.000500988 -0.000091281 16 6 -0.000543659 0.000241574 -0.000878358 17 1 0.000219838 0.000165937 -0.000246993 18 1 0.000804086 0.000194633 0.000049525 19 6 0.000909904 0.000805688 -0.002076525 20 6 -0.010685368 0.005391831 -0.001652816 21 8 -0.000047786 0.001204568 0.000054811 22 8 -0.000411291 -0.000187616 -0.000238092 23 8 0.000012769 -0.003372984 0.001878703 ------------------------------------------------------------------- Cartesian Forces: Max 0.026665648 RMS 0.004921451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013306644 RMS 0.001663161 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 --- -0.05935 -0.00031 0.00300 0.00521 0.00694 Eigenvalues --- 0.00936 0.01042 0.01375 0.01548 0.01651 Eigenvalues --- 0.01900 0.02289 0.02378 0.02561 0.02670 Eigenvalues --- 0.02829 0.02922 0.03237 0.03353 0.03568 Eigenvalues --- 0.03678 0.03851 0.04179 0.04599 0.04831 Eigenvalues --- 0.05231 0.06056 0.06208 0.06373 0.06808 Eigenvalues --- 0.07663 0.08077 0.09379 0.09481 0.09796 Eigenvalues --- 0.10674 0.12939 0.13941 0.14366 0.18275 Eigenvalues --- 0.19733 0.22152 0.23144 0.25833 0.30737 Eigenvalues --- 0.32783 0.34877 0.37208 0.39094 0.39763 Eigenvalues --- 0.39811 0.39962 0.40442 0.40455 0.41263 Eigenvalues --- 0.41344 0.42313 0.43891 0.45445 0.55641 Eigenvalues --- 0.61792 0.93412 0.94954 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.61546 -0.52460 0.18730 0.15642 0.15188 D56 D63 R3 D62 D58 1 0.14503 0.12986 0.12613 0.12397 0.11255 RFO step: Lambda0=2.246177077D-03 Lambda=-4.75136227D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.05154584 RMS(Int)= 0.07118412 Iteration 2 RMS(Cart)= 0.00675187 RMS(Int)= 0.03743893 Iteration 3 RMS(Cart)= 0.00528479 RMS(Int)= 0.00528700 Iteration 4 RMS(Cart)= 0.00186706 RMS(Int)= 0.00475951 Iteration 5 RMS(Cart)= 0.00025311 RMS(Int)= 0.00475768 Iteration 6 RMS(Cart)= 0.00000264 RMS(Int)= 0.00475768 Iteration 7 RMS(Cart)= 0.00000022 RMS(Int)= 0.00475768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07993 -0.00025 0.00000 0.00190 0.00190 2.08183 R2 2.65290 -0.00118 0.00000 0.00699 0.00272 2.65562 R3 2.77591 -0.01331 0.00000 -0.06511 -0.06357 2.71235 R4 2.08456 0.00000 0.00000 0.00041 0.00041 2.08497 R5 2.59309 -0.00109 0.00000 0.03946 0.03359 2.62668 R6 2.12784 0.00028 0.00000 0.00563 0.00563 2.13346 R7 2.96735 0.00795 0.00000 -0.10792 -0.10446 2.86290 R8 2.88558 0.00061 0.00000 0.03799 0.03466 2.92024 R9 2.08521 -0.00020 0.00000 -0.00088 -0.00088 2.08433 R10 6.57172 0.00311 0.00000 -0.07538 -0.07105 6.50067 R11 2.79125 -0.00149 0.00000 -0.02396 -0.02117 2.77009 R12 2.05076 -0.00017 0.00000 -0.01937 -0.01937 2.03139 R13 2.73876 0.00562 0.00000 0.03164 0.03029 2.76904 R14 2.71548 -0.00199 0.00000 -0.01765 -0.01474 2.70074 R15 2.13526 0.00096 0.00000 -0.00165 -0.00165 2.13361 R16 2.89650 0.00055 0.00000 0.00134 0.00025 2.89675 R17 2.12228 -0.00006 0.00000 -0.00155 -0.00155 2.12073 R18 2.11776 0.00002 0.00000 0.00062 0.00062 2.11837 R19 2.87444 -0.00042 0.00000 0.03466 0.03130 2.90573 R20 2.12598 0.00028 0.00000 0.00272 0.00272 2.12870 R21 2.13059 0.00000 0.00000 -0.00041 -0.00041 2.13018 R22 2.31375 0.00025 0.00000 0.00064 0.00064 2.31439 R23 2.60374 -0.00094 0.00000 -0.02057 -0.02276 2.58098 R24 2.31565 0.00062 0.00000 -0.00068 -0.00068 2.31497 R25 2.71667 0.00311 0.00000 -0.00189 -0.00152 2.71515 A1 2.10962 -0.00039 0.00000 0.00404 0.00240 2.11202 A2 2.08797 -0.00094 0.00000 0.00577 0.00393 2.09190 A3 2.07863 0.00135 0.00000 -0.01239 -0.00913 2.06950 A4 2.07726 -0.00021 0.00000 -0.02188 -0.01984 2.05742 A5 2.09997 0.00047 0.00000 0.04556 0.04120 2.14117 A6 2.10301 -0.00024 0.00000 -0.02587 -0.02382 2.07919 A7 1.96644 -0.00128 0.00000 -0.01325 -0.01421 1.95223 A8 1.91812 0.00125 0.00000 0.04309 0.04008 1.95819 A9 1.91054 0.00086 0.00000 0.00113 0.00101 1.91155 A10 1.83948 0.00100 0.00000 0.01760 0.01424 1.85372 A11 1.91839 -0.00020 0.00000 -0.01452 -0.01519 1.90319 A12 1.90934 -0.00168 0.00000 -0.03451 -0.02682 1.88252 A13 2.09782 0.00061 0.00000 -0.00318 -0.00216 2.09565 A14 1.18201 -0.00109 0.00000 -0.04373 -0.04253 1.13948 A15 2.13583 -0.00050 0.00000 -0.01655 -0.01501 2.12082 A16 2.05962 -0.00090 0.00000 0.02873 0.02792 2.08754 A17 2.04788 -0.00009 0.00000 0.02125 0.01834 2.06621 A18 1.54833 0.00142 0.00000 -0.01476 -0.01418 1.53414 A19 1.00978 0.00114 0.00000 0.00927 0.01867 1.02845 A20 1.24676 -0.00072 0.00000 0.05573 0.05456 1.30132 A21 3.13843 0.00027 0.00000 -0.06981 -0.06206 3.07637 A22 2.12924 0.00177 0.00000 0.09690 0.10118 2.23042 A23 2.12875 -0.00088 0.00000 -0.07646 -0.06995 2.05880 A24 1.89790 0.00046 0.00000 0.01219 0.00669 1.90458 A25 2.12220 -0.00239 0.00000 -0.07583 -0.07153 2.05067 A26 1.79028 0.00080 0.00000 0.06431 0.07177 1.86205 A27 1.92549 0.00262 0.00000 0.05038 0.03310 1.95859 A28 1.92383 0.00063 0.00000 0.01367 0.00850 1.93233 A29 1.79903 -0.00079 0.00000 -0.03073 -0.02525 1.77379 A30 1.89770 -0.00078 0.00000 -0.01931 -0.01661 1.88108 A31 1.88665 -0.00029 0.00000 -0.00568 -0.00444 1.88221 A32 1.91465 -0.00001 0.00000 -0.01859 -0.01771 1.89694 A33 1.96140 0.00062 0.00000 0.03250 0.02874 1.99013 A34 1.87411 0.00006 0.00000 0.00486 0.00423 1.87834 A35 1.90038 -0.00022 0.00000 0.00282 0.00239 1.90276 A36 1.92416 -0.00019 0.00000 -0.01661 -0.01394 1.91022 A37 1.97667 -0.00205 0.00000 -0.02478 -0.02293 1.95374 A38 1.90447 0.00015 0.00000 0.00476 0.00449 1.90896 A39 1.88592 0.00098 0.00000 0.01577 0.01494 1.90087 A40 1.93499 0.00162 0.00000 0.00390 0.00287 1.93786 A41 1.89951 -0.00016 0.00000 0.01315 0.01318 1.91268 A42 1.85787 -0.00048 0.00000 -0.01175 -0.01152 1.84635 A43 2.29096 0.00023 0.00000 -0.00779 -0.00734 2.28362 A44 1.92307 -0.00008 0.00000 0.01615 0.01516 1.93823 A45 2.06905 -0.00014 0.00000 -0.00860 -0.00799 2.06106 A46 2.40281 -0.00074 0.00000 0.00667 0.00425 2.40705 A47 1.90821 -0.00087 0.00000 -0.00710 -0.00318 1.90503 A48 1.97216 0.00161 0.00000 0.00017 -0.00233 1.96982 A49 1.88027 0.00143 0.00000 0.00221 0.00087 1.88114 D1 -0.04284 0.00016 0.00000 -0.01146 -0.01156 -0.05440 D2 -3.10247 -0.00015 0.00000 0.02027 0.01917 -3.08330 D3 2.97171 0.00031 0.00000 -0.03446 -0.03445 2.93726 D4 -0.08792 0.00000 0.00000 -0.00272 -0.00372 -0.09164 D5 -0.42138 -0.00119 0.00000 -0.08574 -0.08433 -0.50571 D6 1.62421 0.00009 0.00000 -0.04374 -0.04876 1.57545 D7 -2.56162 -0.00067 0.00000 -0.05882 -0.05619 -2.61780 D8 2.84566 -0.00137 0.00000 -0.06292 -0.06162 2.78404 D9 -1.39194 -0.00009 0.00000 -0.02092 -0.02605 -1.41799 D10 0.70542 -0.00085 0.00000 -0.03600 -0.03347 0.67195 D11 2.90178 0.00047 0.00000 0.00605 0.00748 2.90926 D12 0.97475 0.00217 0.00000 -0.00800 -0.00667 0.96808 D13 -0.30343 0.00082 0.00000 0.03582 0.03648 -0.26695 D14 -0.15663 0.00015 0.00000 0.03801 0.03833 -0.11830 D15 -2.08366 0.00186 0.00000 0.02396 0.02418 -2.05947 D16 2.92134 0.00050 0.00000 0.06778 0.06734 2.98868 D17 0.00120 0.00013 0.00000 0.04731 0.05119 0.05239 D18 2.15806 0.00007 0.00000 0.07156 0.07443 2.23249 D19 -2.10600 0.00070 0.00000 0.10417 0.11174 -1.99425 D20 2.12448 -0.00012 0.00000 0.06549 0.06594 2.19043 D21 -2.00184 -0.00018 0.00000 0.08974 0.08918 -1.91266 D22 0.01729 0.00045 0.00000 0.12235 0.12650 0.14378 D23 -2.09689 -0.00066 0.00000 0.04082 0.04249 -2.05441 D24 0.05997 -0.00072 0.00000 0.06507 0.06572 0.12570 D25 2.07910 -0.00008 0.00000 0.09768 0.10304 2.18214 D26 1.14166 -0.00017 0.00000 0.02899 0.02859 1.17025 D27 -3.10308 -0.00028 0.00000 0.02141 0.02165 -3.08143 D28 -0.95595 -0.00009 0.00000 0.00919 0.01050 -0.94544 D29 -1.02694 0.00099 0.00000 0.05470 0.05567 -0.97126 D30 1.01151 0.00089 0.00000 0.04713 0.04873 1.06024 D31 -3.12455 0.00107 0.00000 0.03491 0.03759 -3.08696 D32 -3.03880 0.00085 0.00000 0.06124 0.06162 -2.97718 D33 -1.00036 0.00075 0.00000 0.05367 0.05468 -0.94567 D34 1.14677 0.00094 0.00000 0.04145 0.04354 1.19031 D35 1.93274 -0.00181 0.00000 -0.06543 -0.06085 1.87190 D36 -1.72201 0.00130 0.00000 0.02190 0.02173 -1.70029 D37 1.67226 0.00031 0.00000 -0.39760 -0.39690 1.27536 D38 -0.04711 -0.00227 0.00000 -0.03797 -0.03395 -0.08107 D39 2.58131 0.00084 0.00000 0.04936 0.04862 2.62994 D40 -0.30760 -0.00015 0.00000 -0.37015 -0.37001 -0.67760 D41 -2.15109 -0.00277 0.00000 -0.06216 -0.05504 -2.20613 D42 0.47734 0.00035 0.00000 0.02517 0.02753 0.50487 D43 -2.41157 -0.00064 0.00000 -0.39433 -0.39109 -2.80267 D44 0.01244 -0.00161 0.00000 -0.04315 -0.04202 -0.02958 D45 2.17676 -0.00084 0.00000 -0.05205 -0.05104 2.12572 D46 -2.09314 -0.00079 0.00000 -0.05494 -0.05418 -2.14732 D47 3.09214 -0.00124 0.00000 -0.01499 -0.01417 3.07796 D48 -1.02673 -0.00047 0.00000 -0.02388 -0.02319 -1.04993 D49 0.98656 -0.00042 0.00000 -0.02678 -0.02633 0.96022 D50 -1.07676 -0.00147 0.00000 0.01575 0.01530 -1.06146 D51 1.08755 -0.00070 0.00000 0.00685 0.00629 1.09384 D52 3.10084 -0.00066 0.00000 0.00395 0.00315 3.10399 D53 0.80843 -0.00062 0.00000 -0.01245 -0.01664 0.79179 D54 -1.28486 -0.00046 0.00000 -0.05658 -0.06804 -1.35290 D55 2.97536 0.00057 0.00000 -0.02426 -0.03954 2.93582 D56 1.32068 -0.00271 0.00000 -0.06227 -0.05942 1.26126 D57 -0.77260 -0.00255 0.00000 -0.10640 -0.11082 -0.88342 D58 -2.79557 -0.00151 0.00000 -0.07408 -0.08233 -2.87789 D59 -2.33400 -0.00055 0.00000 -0.02953 -0.00441 -2.33841 D60 1.85590 -0.00039 0.00000 -0.07365 -0.05581 1.80009 D61 -0.16707 0.00065 0.00000 -0.04133 -0.02731 -0.19438 D62 -0.09914 -0.00020 0.00000 0.37142 0.37305 0.27391 D63 3.04848 -0.00020 0.00000 0.43311 0.42810 -2.80660 D64 -0.35912 0.00188 0.00000 0.05107 0.05692 -0.30219 D65 2.78851 0.00187 0.00000 0.11276 0.11198 2.90049 D66 -2.98779 -0.00121 0.00000 -0.04264 -0.04923 -3.03702 D67 0.15984 -0.00122 0.00000 0.01905 0.00582 0.16566 D68 -0.74278 -0.00137 0.00000 -0.04943 -0.05239 -0.79518 D69 2.41498 -0.00201 0.00000 -0.03078 -0.04207 2.37291 D70 -3.03381 0.00049 0.00000 0.03411 0.03278 -3.00103 D71 0.12395 -0.00015 0.00000 0.05277 0.04310 0.16706 D72 1.20782 0.00051 0.00000 0.04220 0.04211 1.24993 D73 -1.91760 -0.00014 0.00000 0.06086 0.05243 -1.86517 D74 0.61716 -0.00027 0.00000 0.00862 0.00881 0.62597 D75 -1.53040 -0.00020 0.00000 0.01760 0.01743 -1.51297 D76 2.71502 -0.00045 0.00000 0.02174 0.02185 2.73688 D77 -1.47249 -0.00014 0.00000 -0.00661 -0.00579 -1.47828 D78 2.66314 -0.00007 0.00000 0.00237 0.00283 2.66597 D79 0.62538 -0.00033 0.00000 0.00652 0.00725 0.63263 D80 2.75894 0.00002 0.00000 -0.00457 -0.00428 2.75466 D81 0.61139 0.00010 0.00000 0.00440 0.00434 0.61573 D82 -1.42638 -0.00016 0.00000 0.00855 0.00876 -1.41762 D83 -0.03150 -0.00071 0.00000 -0.04525 -0.04322 -0.07472 D84 3.12393 -0.00127 0.00000 -0.02925 -0.03434 3.08959 D85 -0.07694 0.00104 0.00000 0.01694 0.02310 -0.05384 D86 3.06906 0.00104 0.00000 0.06203 0.06311 3.13217 Item Value Threshold Converged? Maximum Force 0.013307 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.268758 0.001800 NO RMS Displacement 0.054056 0.001200 NO Predicted change in Energy=-3.423236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101946 1.442016 1.180279 2 1 0 -2.937066 1.526528 0.466777 3 6 0 -1.776814 2.502458 2.043185 4 1 0 -2.350153 3.440198 1.947080 5 6 0 -1.214035 0.316435 1.110982 6 1 0 -1.729218 -0.600629 0.700889 7 6 0 -0.689967 2.459581 2.908617 8 1 0 -0.340774 3.381415 3.403442 9 6 0 0.082056 1.908607 -0.398050 10 1 0 0.345997 2.830832 0.087119 11 6 0 -0.029141 0.577175 0.203675 12 1 0 0.896833 0.330087 0.800578 13 6 0 -0.669759 0.000334 2.522317 14 1 0 -1.527860 -0.361070 3.148797 15 1 0 0.069273 -0.838777 2.442627 16 6 0 -0.008995 1.199795 3.221637 17 1 0 1.078586 1.282936 2.940282 18 1 0 -0.025920 1.042860 4.337776 19 6 0 -0.040109 -0.322801 -1.037168 20 6 0 0.388661 1.770545 -1.787101 21 8 0 0.672251 2.496692 -2.732077 22 8 0 -0.244992 -1.524689 -1.153079 23 8 0 0.263240 0.389325 -2.162448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101659 0.000000 3 C 1.405295 2.187164 0.000000 4 H 2.154604 2.489558 1.103318 0.000000 5 C 1.435312 2.201854 2.442216 3.427494 0.000000 6 H 2.130995 2.457336 3.381297 4.273972 1.128980 7 C 2.452809 3.447118 1.389980 2.154618 2.845911 8 H 3.435906 4.336513 2.164504 2.482348 3.925820 9 C 2.734720 3.163701 3.125329 3.709588 2.547947 10 H 3.019310 3.553006 2.905228 3.331667 3.131163 11 C 2.449128 3.070264 3.185101 4.077188 1.514980 12 H 3.220750 4.030095 3.662192 4.640061 2.133611 13 C 2.435298 3.419824 2.777726 3.871342 1.545323 14 H 2.730524 3.569611 3.079635 4.070618 2.170298 15 H 3.392600 4.305430 3.838156 4.940528 2.180522 16 C 2.933642 4.033560 2.492160 3.482086 2.585983 17 H 3.638502 4.722607 3.231922 4.170908 3.088134 18 H 3.799868 4.867580 3.234378 4.106667 3.514471 19 C 3.504686 3.751563 4.526235 5.329371 2.530073 20 C 3.887981 4.024918 4.460501 4.922697 3.616898 21 O 4.910707 4.919457 5.366664 5.649747 4.804238 22 O 4.206445 4.379625 5.364745 6.220353 3.074858 23 O 4.228012 4.295114 5.129765 5.746813 3.592074 6 7 8 9 10 6 H 0.000000 7 C 3.913948 0.000000 8 H 5.008817 1.102981 0.000000 9 C 3.283997 3.440006 4.098695 0.000000 10 H 4.056865 3.028514 3.431151 1.074968 0.000000 11 C 2.127135 3.361080 4.266074 1.465315 2.287637 12 H 2.787886 3.390650 4.197282 2.142964 2.658226 13 C 2.191167 2.489484 3.509462 3.568652 3.869583 14 H 2.467831 2.952258 3.934490 4.508147 4.803484 15 H 2.514942 3.416542 4.347566 3.951927 4.369328 16 C 3.543284 1.465867 2.214181 3.689559 3.551268 17 H 4.055423 2.124447 2.575406 3.539632 3.327642 18 H 4.339266 2.119092 2.537903 4.815519 4.626364 19 C 2.439491 4.871671 5.790564 2.324344 3.370238 20 C 4.037074 4.867029 5.483495 1.429171 2.153771 21 O 5.210154 5.802969 6.281207 2.478277 2.857615 22 O 2.548334 5.706994 6.696336 3.530517 4.567048 23 O 3.626099 5.559700 6.347958 2.335410 3.320897 11 12 13 14 15 11 C 0.000000 12 H 1.129059 0.000000 13 C 2.473710 2.351028 0.000000 14 H 3.435144 3.445427 1.122243 0.000000 15 H 2.650946 2.178859 1.120993 1.810446 0.000000 16 C 3.081584 2.727351 1.537649 2.179118 2.183749 17 H 3.035486 2.349316 2.208273 3.088656 2.401674 18 H 4.160248 3.724418 2.190269 2.374977 2.672304 19 C 1.532895 2.163662 3.629161 4.442654 3.519541 20 C 2.358363 3.004869 4.777550 5.707883 4.980077 21 O 3.577029 4.150213 5.970047 6.898695 6.185993 22 O 2.511017 2.925873 4.001832 4.637445 3.674008 23 O 2.391508 3.030589 4.792580 5.655127 4.769966 16 17 18 19 20 16 C 0.000000 17 H 1.126457 0.000000 18 H 1.127244 1.797376 0.000000 19 C 4.522907 4.432829 5.545742 0.000000 20 C 5.056812 4.802281 6.181870 2.264584 0.000000 21 O 6.131294 5.814978 7.251476 3.365965 1.225028 22 O 5.159133 5.137141 6.065458 1.224723 3.414977 23 O 5.451545 5.244156 6.539391 1.365796 1.436796 21 22 23 21 O 0.000000 22 O 4.416569 0.000000 23 O 2.220982 2.222741 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 1.292747 0.249261 1.441411 2 1 0 0.827976 0.384384 2.431048 3 6 0 2.182706 1.205278 0.922894 4 1 0 2.360208 2.119418 1.514631 5 6 0 0.852856 -0.815004 0.584698 6 1 0 0.463874 -1.695680 1.174359 7 6 0 2.736099 1.103958 -0.348143 8 1 0 3.248333 1.970702 -0.798629 9 6 0 -0.701783 1.016056 -0.265214 10 1 0 -0.177520 1.880383 -0.630785 11 6 0 -0.277133 -0.384964 -0.328183 12 1 0 0.031198 -0.661992 -1.378402 13 6 0 2.027964 -1.282269 -0.303453 14 1 0 2.793622 -1.760780 0.363047 15 1 0 1.653942 -2.068448 -1.009609 16 6 0 2.696242 -0.151787 -1.103313 17 1 0 2.166748 0.017925 -2.082977 18 1 0 3.749589 -0.450309 -1.371688 19 6 0 -1.586082 -1.118967 -0.015681 20 6 0 -2.128912 1.070814 -0.211980 21 8 0 -3.007552 1.924075 -0.237122 22 8 0 -1.808773 -2.304624 0.195447 23 8 0 -2.644449 -0.255684 -0.014476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4330775 0.6028169 0.4906962 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 453.5248097450 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.008355 0.006437 0.008788 Ang= -1.57 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) = -0.987137765583E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9998 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 -0.007152418 0.019766869 0.010701943 2 1 -0.000723259 0.001037546 0.000567688 3 6 0.009945622 0.003982210 0.006684708 4 1 -0.000530656 0.000463623 0.000791152 5 6 -0.006187928 -0.022867999 0.030343354 6 1 -0.002313557 -0.002304066 0.002073935 7 6 -0.023474432 0.001856820 -0.015052068 8 1 -0.000399140 -0.000885668 0.000710200 9 6 0.030129773 -0.004876151 -0.006769399 10 1 -0.006577450 0.004533401 0.009019598 11 6 0.018747042 0.016591747 -0.027378518 12 1 0.000998758 -0.000512232 0.000280341 13 6 0.001502265 0.002345866 0.005112055 14 1 0.000964850 0.000396842 0.000190269 15 1 -0.000069329 0.000363467 0.000748337 16 6 -0.004773925 -0.011995947 -0.007081816 17 1 -0.000628698 -0.000421563 -0.001572737 18 1 -0.000479266 -0.001116718 -0.000762992 19 6 0.001316093 -0.008587443 0.003632082 20 6 -0.013063073 0.003327093 -0.003505587 21 8 0.002457269 0.003248726 -0.002269106 22 8 -0.001577841 -0.003907505 0.001271419 23 8 0.001889298 -0.000438917 -0.007734859 ------------------------------------------------------------------- Cartesian Forces: Max 0.030343354 RMS 0.009435995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035930297 RMS 0.004617514 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 --- -0.05815 -0.01626 0.00303 0.00491 0.00712 Eigenvalues --- 0.00958 0.01054 0.01400 0.01599 0.01843 Eigenvalues --- 0.01991 0.02231 0.02511 0.02611 0.02705 Eigenvalues --- 0.03049 0.03111 0.03315 0.03506 0.03636 Eigenvalues --- 0.03687 0.03851 0.04159 0.04691 0.05170 Eigenvalues --- 0.05369 0.06137 0.06243 0.06383 0.06933 Eigenvalues --- 0.07640 0.08054 0.09402 0.09486 0.09758 Eigenvalues --- 0.10673 0.12889 0.13940 0.14423 0.18322 Eigenvalues --- 0.20097 0.22725 0.23336 0.25713 0.30736 Eigenvalues --- 0.32676 0.34870 0.37184 0.38992 0.39764 Eigenvalues --- 0.39817 0.39962 0.40445 0.40457 0.41271 Eigenvalues --- 0.41344 0.42367 0.43894 0.45451 0.55347 Eigenvalues --- 0.62067 0.93421 0.94968 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D56 D41 1 -0.59609 -0.49007 0.19842 0.17216 0.16380 D38 D58 D57 D37 R3 1 0.15649 0.14644 0.14086 0.13684 0.11817 RFO step: Lambda0=9.626837117D-03 Lambda=-2.66360498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.05557248 RMS(Int)= 0.00363374 Iteration 2 RMS(Cart)= 0.00248241 RMS(Int)= 0.00079916 Iteration 3 RMS(Cart)= 0.00001435 RMS(Int)= 0.00079910 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08183 0.00026 0.00000 -0.00297 -0.00297 2.07886 R2 2.65562 -0.00681 0.00000 -0.02188 -0.02111 2.63451 R3 2.71235 0.02006 0.00000 0.12171 0.12123 2.83357 R4 2.08497 0.00060 0.00000 0.00085 0.00085 2.08582 R5 2.62668 -0.01746 0.00000 -0.03606 -0.03496 2.59173 R6 2.13346 0.00217 0.00000 -0.00545 -0.00545 2.12801 R7 2.86290 0.03593 0.00000 0.03968 0.03878 2.90168 R8 2.92024 -0.00514 0.00000 -0.02260 -0.02240 2.89783 R9 2.08433 -0.00055 0.00000 0.00019 0.00019 2.08452 R10 6.50067 0.00588 0.00000 -0.21300 -0.21294 6.28773 R11 2.77009 0.00711 0.00000 0.02511 0.02514 2.79523 R12 2.03139 0.00635 0.00000 0.01010 0.01010 2.04150 R13 2.76904 -0.00064 0.00000 0.00185 0.00144 2.77049 R14 2.70074 0.00360 0.00000 0.00220 0.00248 2.70323 R15 2.13361 0.00108 0.00000 -0.00267 -0.00267 2.13094 R16 2.89675 0.00547 0.00000 -0.00278 -0.00273 2.89402 R17 2.12073 -0.00076 0.00000 0.00058 0.00058 2.12132 R18 2.11837 -0.00037 0.00000 0.00110 0.00110 2.11947 R19 2.90573 -0.01205 0.00000 -0.02821 -0.02833 2.87741 R20 2.12870 -0.00025 0.00000 -0.00063 -0.00063 2.12807 R21 2.13018 -0.00059 0.00000 0.00011 0.00011 2.13029 R22 2.31439 0.00398 0.00000 -0.00093 -0.00093 2.31346 R23 2.58098 0.00999 0.00000 0.03523 0.03489 2.61588 R24 2.31497 0.00424 0.00000 -0.00015 -0.00015 2.31482 R25 2.71515 0.00681 0.00000 0.00348 0.00329 2.71844 A1 2.11202 -0.00149 0.00000 0.00592 0.00619 2.11822 A2 2.09190 0.00150 0.00000 -0.01330 -0.01282 2.07908 A3 2.06950 -0.00007 0.00000 0.00401 0.00294 2.07244 A4 2.05742 0.00192 0.00000 0.01739 0.01719 2.07461 A5 2.14117 -0.00255 0.00000 -0.03199 -0.03142 2.10974 A6 2.07919 0.00077 0.00000 0.01442 0.01408 2.09327 A7 1.95223 0.00218 0.00000 -0.00063 0.00014 1.95237 A8 1.95819 -0.00337 0.00000 -0.01484 -0.01588 1.94232 A9 1.91155 -0.00075 0.00000 -0.01770 -0.01763 1.89393 A10 1.85372 0.00229 0.00000 0.01688 0.01730 1.87102 A11 1.90319 -0.00238 0.00000 0.01399 0.01353 1.91673 A12 1.88252 0.00209 0.00000 0.00421 0.00391 1.88643 A13 2.09565 -0.00421 0.00000 0.00015 0.00149 2.09714 A14 1.13948 0.00821 0.00000 0.07443 0.07465 1.21413 A15 2.12082 0.00309 0.00000 0.02153 0.02035 2.14117 A16 2.08754 -0.00389 0.00000 -0.04159 -0.04264 2.04489 A17 2.06621 0.00103 0.00000 -0.02271 -0.02342 2.04279 A18 1.53414 -0.00129 0.00000 0.00528 0.00495 1.53909 A19 1.02845 -0.00508 0.00000 -0.03771 -0.03339 0.99506 A20 1.30132 0.00061 0.00000 0.02963 0.02847 1.32979 A21 3.07637 -0.00414 0.00000 -0.03078 -0.03013 3.04624 A22 2.23042 -0.00524 0.00000 -0.03751 -0.03757 2.19285 A23 2.05880 0.00163 0.00000 0.01820 0.01838 2.07718 A24 1.90458 0.00350 0.00000 -0.00045 -0.00101 1.90358 A25 2.05067 0.00047 0.00000 0.04281 0.04187 2.09254 A26 1.86205 -0.00398 0.00000 -0.04045 -0.04079 1.82126 A27 1.95859 0.00384 0.00000 -0.01669 -0.01696 1.94163 A28 1.93233 0.00025 0.00000 0.00281 0.00352 1.93585 A29 1.77379 0.00061 0.00000 0.00997 0.01033 1.78412 A30 1.88108 -0.00098 0.00000 0.00185 0.00151 1.88260 A31 1.88221 0.00182 0.00000 0.00175 0.00208 1.88429 A32 1.89694 0.00188 0.00000 0.01264 0.01235 1.90928 A33 1.99013 -0.00459 0.00000 -0.02076 -0.02077 1.96936 A34 1.87834 -0.00077 0.00000 -0.00497 -0.00501 1.87333 A35 1.90276 0.00027 0.00000 0.01112 0.01106 1.91382 A36 1.91022 0.00155 0.00000 0.00085 0.00096 1.91118 A37 1.95374 0.00445 0.00000 0.01829 0.01864 1.97237 A38 1.90896 -0.00157 0.00000 -0.00932 -0.00916 1.89979 A39 1.90087 -0.00036 0.00000 -0.00855 -0.00895 1.89192 A40 1.93786 -0.00022 0.00000 -0.00091 -0.00135 1.93650 A41 1.91268 -0.00382 0.00000 -0.00488 -0.00456 1.90813 A42 1.84635 0.00131 0.00000 0.00432 0.00431 1.85066 A43 2.28362 -0.00112 0.00000 0.00346 0.00339 2.28700 A44 1.93823 -0.00180 0.00000 -0.01301 -0.01292 1.92531 A45 2.06106 0.00291 0.00000 0.00933 0.00929 2.07035 A46 2.40705 -0.00031 0.00000 0.00056 0.00037 2.40742 A47 1.90503 -0.00194 0.00000 -0.00078 -0.00039 1.90464 A48 1.96982 0.00229 0.00000 0.00059 0.00039 1.97021 A49 1.88114 -0.00046 0.00000 0.00133 0.00098 1.88212 D1 -0.05440 0.00129 0.00000 0.01033 0.01096 -0.04344 D2 -3.08330 -0.00023 0.00000 0.01115 0.01154 -3.07176 D3 2.93726 0.00103 0.00000 -0.01663 -0.01613 2.92113 D4 -0.09164 -0.00048 0.00000 -0.01580 -0.01555 -0.10719 D5 -0.50571 -0.00083 0.00000 0.02404 0.02426 -0.48145 D6 1.57545 0.00130 0.00000 0.03501 0.03554 1.61099 D7 -2.61780 0.00126 0.00000 0.01887 0.01911 -2.59870 D8 2.78404 -0.00032 0.00000 0.04900 0.04909 2.83312 D9 -1.41799 0.00181 0.00000 0.05996 0.06037 -1.35761 D10 0.67195 0.00177 0.00000 0.04383 0.04393 0.71588 D11 2.90926 0.00295 0.00000 0.00793 0.00896 2.91822 D12 0.96808 0.00281 0.00000 0.02438 0.02500 0.99308 D13 -0.26695 0.00010 0.00000 -0.02802 -0.02779 -0.29474 D14 -0.11830 0.00135 0.00000 0.00863 0.00939 -0.10890 D15 -2.05947 0.00121 0.00000 0.02508 0.02543 -2.03404 D16 2.98868 -0.00150 0.00000 -0.02733 -0.02736 2.96132 D17 0.05239 -0.00006 0.00000 0.05273 0.05232 0.10471 D18 2.23249 -0.00275 0.00000 0.05357 0.05211 2.28460 D19 -1.99425 -0.00428 0.00000 0.02148 0.02120 -1.97306 D20 2.19043 0.00213 0.00000 0.05427 0.05431 2.24473 D21 -1.91266 -0.00055 0.00000 0.05511 0.05409 -1.85856 D22 0.14378 -0.00208 0.00000 0.02302 0.02318 0.16696 D23 -2.05441 0.00156 0.00000 0.08111 0.08113 -1.97328 D24 0.12570 -0.00112 0.00000 0.08195 0.08092 0.20661 D25 2.18214 -0.00265 0.00000 0.04986 0.05001 2.23214 D26 1.17025 0.00098 0.00000 -0.01087 -0.01022 1.16003 D27 -3.08143 0.00205 0.00000 -0.00913 -0.00845 -3.08988 D28 -0.94544 0.00231 0.00000 -0.01284 -0.01235 -0.95780 D29 -0.97126 0.00030 0.00000 -0.00779 -0.00772 -0.97899 D30 1.06024 0.00136 0.00000 -0.00605 -0.00595 1.05429 D31 -3.08696 0.00162 0.00000 -0.00975 -0.00985 -3.09681 D32 -2.97718 -0.00228 0.00000 -0.03711 -0.03757 -3.01474 D33 -0.94567 -0.00122 0.00000 -0.03537 -0.03579 -0.98147 D34 1.19031 -0.00096 0.00000 -0.03907 -0.03970 1.15062 D35 1.87190 -0.00120 0.00000 0.11662 0.11745 1.98935 D36 -1.70029 -0.00445 0.00000 0.04443 0.04250 -1.65779 D37 1.27536 -0.00207 0.00000 -0.06156 -0.06263 1.21273 D38 -0.08107 -0.00078 0.00000 0.07349 0.07564 -0.00542 D39 2.62994 -0.00403 0.00000 0.00130 0.00069 2.63062 D40 -0.67760 -0.00165 0.00000 -0.10468 -0.10444 -0.78204 D41 -2.20613 0.00003 0.00000 0.10997 0.11206 -2.09407 D42 0.50487 -0.00323 0.00000 0.03778 0.03711 0.54198 D43 -2.80267 -0.00084 0.00000 -0.06821 -0.06802 -2.87069 D44 -0.02958 0.00090 0.00000 0.04431 0.04519 0.01561 D45 2.12572 0.00256 0.00000 0.04906 0.04967 2.17539 D46 -2.14732 0.00307 0.00000 0.04444 0.04505 -2.10227 D47 3.07796 -0.00201 0.00000 0.00937 0.00997 3.08793 D48 -1.04993 -0.00035 0.00000 0.01412 0.01444 -1.03548 D49 0.96022 0.00015 0.00000 0.00950 0.00983 0.97005 D50 -1.06146 -0.00708 0.00000 -0.04324 -0.04327 -1.10473 D51 1.09384 -0.00542 0.00000 -0.03848 -0.03879 1.05504 D52 3.10399 -0.00491 0.00000 -0.04310 -0.04341 3.06057 D53 0.79179 -0.00700 0.00000 -0.03887 -0.04174 0.75004 D54 -1.35290 -0.00212 0.00000 -0.01938 -0.02147 -1.37437 D55 2.93582 -0.00140 0.00000 -0.02767 -0.02994 2.90588 D56 1.26126 -0.00703 0.00000 0.01456 0.01220 1.27346 D57 -0.88342 -0.00214 0.00000 0.03406 0.03247 -0.85095 D58 -2.87789 -0.00143 0.00000 0.02577 0.02401 -2.85389 D59 -2.33841 -0.00643 0.00000 -0.02629 -0.02616 -2.36457 D60 1.80009 -0.00154 0.00000 -0.00680 -0.00589 1.79420 D61 -0.19438 -0.00083 0.00000 -0.01509 -0.01436 -0.20874 D62 0.27391 -0.00040 0.00000 0.13886 0.13853 0.41243 D63 -2.80660 -0.00140 0.00000 0.12998 0.12900 -2.67760 D64 -0.30219 0.00020 0.00000 -0.02310 -0.02262 -0.32481 D65 2.90049 -0.00080 0.00000 -0.03198 -0.03214 2.86834 D66 -3.03702 0.00180 0.00000 0.02929 0.02914 -3.00788 D67 0.16566 0.00080 0.00000 0.02041 0.01962 0.18528 D68 -0.79518 0.00274 0.00000 0.04105 0.04046 -0.75471 D69 2.37291 0.00304 0.00000 0.05133 0.04991 2.42283 D70 -3.00103 -0.00037 0.00000 -0.00825 -0.00780 -3.00883 D71 0.16706 -0.00007 0.00000 0.00203 0.00165 0.16871 D72 1.24993 -0.00055 0.00000 -0.01671 -0.01716 1.23276 D73 -1.86517 -0.00024 0.00000 -0.00643 -0.00772 -1.87289 D74 0.62597 0.00006 0.00000 -0.00795 -0.00745 0.61852 D75 -1.51297 -0.00092 0.00000 -0.00829 -0.00795 -1.52092 D76 2.73688 -0.00008 0.00000 -0.01007 -0.00966 2.72721 D77 -1.47828 0.00058 0.00000 -0.00443 -0.00419 -1.48247 D78 2.66597 -0.00040 0.00000 -0.00477 -0.00470 2.66128 D79 0.63263 0.00044 0.00000 -0.00654 -0.00641 0.62622 D80 2.75466 0.00047 0.00000 -0.00534 -0.00512 2.74953 D81 0.61573 -0.00052 0.00000 -0.00568 -0.00563 0.61010 D82 -1.41762 0.00033 0.00000 -0.00746 -0.00734 -1.42496 D83 -0.07472 0.00046 0.00000 0.01034 0.01034 -0.06439 D84 3.08959 0.00078 0.00000 0.01919 0.01850 3.10809 D85 -0.05384 -0.00040 0.00000 -0.01875 -0.01830 -0.07214 D86 3.13217 -0.00107 0.00000 -0.02522 -0.02523 3.10694 Item Value Threshold Converged? Maximum Force 0.035930 0.000450 NO RMS Force 0.004618 0.000300 NO Maximum Displacement 0.231272 0.001800 NO RMS Displacement 0.055277 0.001200 NO Predicted change in Energy=-8.622228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160842 1.423472 1.222249 2 1 0 -3.017450 1.469082 0.533530 3 6 0 -1.814966 2.510934 2.023109 4 1 0 -2.392206 3.447003 1.928946 5 6 0 -1.216379 0.262013 1.136280 6 1 0 -1.722836 -0.661755 0.738482 7 6 0 -0.697849 2.472752 2.817813 8 1 0 -0.315429 3.397925 3.281059 9 6 0 0.117262 1.915688 -0.359661 10 1 0 0.436131 2.792927 0.184261 11 6 0 -0.036723 0.570691 0.203063 12 1 0 0.874818 0.276493 0.798143 13 6 0 -0.655852 -0.014472 2.536598 14 1 0 -1.501308 -0.369798 3.183956 15 1 0 0.094136 -0.846481 2.479957 16 6 0 -0.008610 1.211326 3.166669 17 1 0 1.074009 1.293555 2.867780 18 1 0 -0.014420 1.101189 4.288562 19 6 0 -0.079688 -0.303556 -1.053593 20 6 0 0.437083 1.806878 -1.749683 21 8 0 0.774511 2.546708 -2.665816 22 8 0 -0.316604 -1.496262 -1.195232 23 8 0 0.253358 0.443542 -2.170332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100087 0.000000 3 C 1.394123 2.179511 0.000000 4 H 2.155836 2.500058 1.103766 0.000000 5 C 1.499463 2.250374 2.490465 3.486409 0.000000 6 H 2.184960 2.501699 3.424136 4.329798 1.126095 7 C 2.405652 3.406736 1.371482 2.147113 2.825561 8 H 3.397456 4.309323 2.148907 2.478633 3.904577 9 C 2.816820 3.289934 3.124966 3.725597 2.598284 10 H 3.114015 3.715074 2.920328 3.386920 3.169014 11 C 2.505565 3.130663 3.199884 4.098798 1.535501 12 H 3.272714 4.079466 3.705159 4.690873 2.118408 13 C 2.461745 3.433709 2.825754 3.919946 1.533468 14 H 2.738448 3.564397 3.121628 4.115425 2.161792 15 H 3.437942 4.339630 3.889166 4.991945 2.179834 16 C 2.908243 4.006617 2.501925 3.494530 2.546051 17 H 3.631653 4.713764 3.246791 4.187289 3.050909 18 H 3.756763 4.822220 3.218948 4.089560 3.476464 19 C 3.534584 3.780430 4.516485 5.320712 2.531300 20 C 3.965929 4.154632 4.449874 4.922113 3.667333 21 O 4.999500 5.077013 5.356555 5.652474 4.862038 22 O 4.215481 4.367661 5.353543 6.205198 3.055663 23 O 4.277644 4.365867 5.112438 5.729212 3.623088 6 7 8 9 10 6 H 0.000000 7 C 3.898634 0.000000 8 H 4.992643 1.103080 0.000000 9 C 3.351879 3.327322 3.954628 0.000000 10 H 4.111340 2.885137 3.243612 1.080313 0.000000 11 C 2.156055 3.300280 4.188673 1.466079 2.272065 12 H 2.762549 3.372818 4.162318 2.145078 2.627115 13 C 2.188756 2.503423 3.509210 3.565325 3.821963 14 H 2.472783 2.976524 3.951135 4.516684 4.770185 15 H 2.523539 3.429096 4.338719 3.961508 4.316534 16 C 3.513274 1.479171 2.210981 3.598190 3.404998 17 H 4.022373 2.128963 2.555329 3.423271 3.139470 18 H 4.316216 2.123997 2.525998 4.720882 4.462091 19 C 2.457595 4.803936 5.704887 2.333533 3.374397 20 C 4.117082 4.753261 5.329734 1.430485 2.170814 21 O 5.302850 5.678336 6.105559 2.479619 2.880636 22 O 2.532419 5.657116 6.632514 3.539466 4.568014 23 O 3.686221 5.468463 6.226521 2.337577 3.331235 11 12 13 14 15 11 C 0.000000 12 H 1.127643 0.000000 13 C 2.484174 2.334489 0.000000 14 H 3.451847 3.428669 1.122552 0.000000 15 H 2.685097 2.167726 1.121575 1.807839 0.000000 16 C 3.032188 2.695232 1.522659 2.174487 2.171796 17 H 2.976067 2.314625 2.193863 3.082039 2.385437 18 H 4.119857 3.695117 2.173824 2.365331 2.660122 19 C 1.531449 2.162513 3.647603 4.470147 3.579240 20 C 2.359209 3.004182 4.783726 5.730277 5.004776 21 O 3.576760 4.142819 5.972495 6.921357 6.201260 22 O 2.511146 2.921591 4.029560 4.674370 3.754723 23 O 2.394435 3.037427 4.815769 5.692871 4.828530 16 17 18 19 20 16 C 0.000000 17 H 1.126126 0.000000 18 H 1.127301 1.800084 0.000000 19 C 4.484477 4.388501 5.524146 0.000000 20 C 4.972308 4.689364 6.096085 2.281562 0.000000 21 O 6.034435 5.681617 7.146699 3.384217 1.224951 22 O 5.143158 5.121030 6.075365 1.224230 3.433102 23 O 5.398306 5.174801 6.497809 1.384262 1.438536 21 22 23 21 O 0.000000 22 O 4.438328 0.000000 23 O 2.222704 2.244664 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 1.360738 0.161137 1.476804 2 1 0 0.932098 0.204459 2.489021 3 6 0 2.172890 1.183585 0.988348 4 1 0 2.351706 2.070287 1.620869 5 6 0 0.884978 -0.897605 0.527538 6 1 0 0.521140 -1.814699 1.070355 7 6 0 2.635564 1.159157 -0.302504 8 1 0 3.094721 2.059856 -0.743753 9 6 0 -0.688347 1.015627 -0.256855 10 1 0 -0.141355 1.854735 -0.661545 11 6 0 -0.278470 -0.389747 -0.336310 12 1 0 0.014951 -0.664563 -1.389856 13 6 0 2.043117 -1.270965 -0.405650 14 1 0 2.839567 -1.765493 0.211791 15 1 0 1.687784 -2.023498 -1.157557 16 6 0 2.630212 -0.067033 -1.129774 17 1 0 2.070697 0.140771 -2.084720 18 1 0 3.691337 -0.295612 -1.434030 19 6 0 -1.579377 -1.126181 -0.003677 20 6 0 -2.115852 1.083228 -0.194025 21 8 0 -2.987972 1.942698 -0.228999 22 8 0 -1.802570 -2.313260 0.195739 23 8 0 -2.641378 -0.238621 0.020268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4022947 0.6091129 0.4948492 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 453.1819590728 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015771 -0.004163 -0.001928 Ang= -1.88 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) = -0.116048683250E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 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 0.018956895 -0.025033289 -0.005540989 2 1 -0.000196534 -0.001194006 0.000911506 3 6 -0.001289721 0.001412012 -0.003361083 4 1 -0.000794028 0.000241368 0.000400660 5 6 -0.026970892 0.023025883 0.019005405 6 1 -0.002074865 0.000705509 0.001652672 7 6 -0.000325564 -0.002941380 0.007111738 8 1 0.000762368 -0.000030410 0.000508965 9 6 0.028488053 -0.006204413 0.000952694 10 1 -0.006940578 0.002768703 0.005141233 11 6 0.003140433 0.008424137 -0.016054357 12 1 0.003777516 -0.000074039 -0.001219191 13 6 -0.002790325 -0.000381714 0.001772205 14 1 0.000772056 0.000290059 0.000668094 15 1 -0.000194844 -0.000053754 0.000175121 16 6 -0.004005341 0.001525072 -0.003224135 17 1 -0.000256711 -0.000017611 -0.001236251 18 1 -0.000033532 -0.000050175 -0.000261944 19 6 0.005743276 0.004022976 -0.007869604 20 6 -0.015141629 -0.001203331 -0.002872433 21 8 0.002214356 0.003075103 -0.001753474 22 8 -0.000948518 0.000095756 -0.000978197 23 8 -0.001891872 -0.008402458 0.006071364 ------------------------------------------------------------------- Cartesian Forces: Max 0.028488053 RMS 0.008104436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028585515 RMS 0.003258857 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 --- -0.05954 -0.01253 0.00315 0.00497 0.00713 Eigenvalues --- 0.00962 0.01056 0.01411 0.01614 0.01845 Eigenvalues --- 0.01996 0.02280 0.02561 0.02628 0.02708 Eigenvalues --- 0.03088 0.03183 0.03311 0.03552 0.03683 Eigenvalues --- 0.03784 0.03869 0.04196 0.04823 0.05111 Eigenvalues --- 0.05374 0.06180 0.06247 0.06484 0.06976 Eigenvalues --- 0.07757 0.08090 0.09433 0.09614 0.09806 Eigenvalues --- 0.10667 0.13019 0.13903 0.14439 0.18216 Eigenvalues --- 0.20807 0.23238 0.24954 0.28889 0.31580 Eigenvalues --- 0.32921 0.34842 0.37413 0.38960 0.39773 Eigenvalues --- 0.39885 0.39977 0.40453 0.40504 0.41317 Eigenvalues --- 0.41656 0.42411 0.43899 0.45583 0.55703 Eigenvalues --- 0.62394 0.93433 0.94991 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D38 D41 1 -0.57867 -0.51317 0.20802 0.16756 0.16268 D56 D58 D37 D57 D65 1 0.15718 0.14755 0.14722 0.13212 -0.11949 RFO step: Lambda0=4.278182678D-03 Lambda=-1.99649265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.06257000 RMS(Int)= 0.00510253 Iteration 2 RMS(Cart)= 0.00334531 RMS(Int)= 0.00103259 Iteration 3 RMS(Cart)= 0.00004157 RMS(Int)= 0.00103234 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00103234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07886 -0.00047 0.00000 0.00292 0.00292 2.08178 R2 2.63451 0.00265 0.00000 0.00848 0.00866 2.64317 R3 2.83357 -0.02859 0.00000 -0.10530 -0.10498 2.72859 R4 2.08582 0.00059 0.00000 -0.00126 -0.00126 2.08456 R5 2.59173 0.00235 0.00000 0.02260 0.02242 2.61415 R6 2.12801 -0.00023 0.00000 -0.00145 -0.00145 2.12656 R7 2.90168 0.02034 0.00000 0.08425 0.08425 2.98593 R8 2.89783 -0.00044 0.00000 -0.00053 -0.00122 2.89661 R9 2.08452 0.00045 0.00000 -0.00112 -0.00112 2.08340 R10 6.28773 0.00314 0.00000 -0.22300 -0.22211 6.06561 R11 2.79523 -0.00582 0.00000 -0.01104 -0.01141 2.78382 R12 2.04150 0.00279 0.00000 0.00489 0.00489 2.04638 R13 2.77049 -0.00706 0.00000 -0.01620 -0.01514 2.75535 R14 2.70323 0.00127 0.00000 0.00635 0.00723 2.71046 R15 2.13094 0.00243 0.00000 0.00375 0.00375 2.13469 R16 2.89402 0.00315 0.00000 0.00194 0.00175 2.89577 R17 2.12132 -0.00029 0.00000 -0.00055 -0.00055 2.12076 R18 2.11947 -0.00010 0.00000 -0.00098 -0.00098 2.11849 R19 2.87741 -0.00232 0.00000 0.00161 0.00021 2.87762 R20 2.12807 0.00008 0.00000 0.00069 0.00069 2.12876 R21 2.13029 -0.00026 0.00000 -0.00012 -0.00012 2.13017 R22 2.31346 0.00020 0.00000 -0.00027 -0.00027 2.31319 R23 2.61588 -0.00764 0.00000 -0.02775 -0.02882 2.58706 R24 2.31482 0.00378 0.00000 0.00015 0.00015 2.31497 R25 2.71844 0.00309 0.00000 0.00305 0.00262 2.72106 A1 2.11822 -0.00101 0.00000 -0.01307 -0.01306 2.10516 A2 2.07908 -0.00248 0.00000 0.00117 0.00122 2.08031 A3 2.07244 0.00372 0.00000 0.01515 0.01486 2.08730 A4 2.07461 0.00105 0.00000 0.00568 0.00604 2.08065 A5 2.10974 -0.00221 0.00000 -0.01053 -0.01124 2.09851 A6 2.09327 0.00124 0.00000 0.00531 0.00565 2.09892 A7 1.95237 -0.00203 0.00000 0.00208 0.00186 1.95423 A8 1.94232 -0.00071 0.00000 -0.03767 -0.03912 1.90320 A9 1.89393 0.00201 0.00000 0.01675 0.01732 1.91124 A10 1.87102 0.00123 0.00000 -0.00619 -0.00619 1.86483 A11 1.91673 -0.00108 0.00000 0.01030 0.00952 1.92624 A12 1.88643 0.00060 0.00000 0.01530 0.01648 1.90290 A13 2.09714 0.00170 0.00000 0.01335 0.01380 2.11094 A14 1.21413 -0.00185 0.00000 0.00881 0.00926 1.22339 A15 2.14117 -0.00264 0.00000 -0.01821 -0.01800 2.12316 A16 2.04489 -0.00118 0.00000 -0.03329 -0.03332 2.01158 A17 2.04279 0.00097 0.00000 0.00431 0.00362 2.04642 A18 1.53909 0.00156 0.00000 0.02201 0.02260 1.56169 A19 0.99506 -0.00342 0.00000 -0.05995 -0.05463 0.94043 A20 1.32979 0.00071 0.00000 0.05882 0.05759 1.38738 A21 3.04624 -0.00192 0.00000 -0.05991 -0.05888 2.98737 A22 2.19285 -0.00195 0.00000 -0.02855 -0.02699 2.16586 A23 2.07718 0.00200 0.00000 0.02581 0.02810 2.10528 A24 1.90358 0.00112 0.00000 -0.00380 -0.00595 1.89763 A25 2.09254 -0.00219 0.00000 -0.00253 -0.00338 2.08916 A26 1.82126 0.00084 0.00000 -0.00834 -0.00747 1.81379 A27 1.94163 0.00341 0.00000 0.02646 0.02479 1.96642 A28 1.93585 -0.00076 0.00000 -0.01094 -0.01124 1.92461 A29 1.78412 -0.00016 0.00000 0.00358 0.00475 1.78887 A30 1.88260 -0.00112 0.00000 -0.00860 -0.00821 1.87439 A31 1.88429 0.00054 0.00000 0.00669 0.00663 1.89092 A32 1.90928 0.00043 0.00000 0.00628 0.00663 1.91591 A33 1.96936 -0.00046 0.00000 -0.01360 -0.01414 1.95522 A34 1.87333 -0.00018 0.00000 -0.00246 -0.00257 1.87076 A35 1.91382 -0.00011 0.00000 -0.00321 -0.00274 1.91108 A36 1.91118 -0.00019 0.00000 0.00676 0.00665 1.91783 A37 1.97237 -0.00044 0.00000 0.00929 0.00998 1.98235 A38 1.89979 -0.00052 0.00000 -0.00162 -0.00198 1.89782 A39 1.89192 0.00076 0.00000 -0.00264 -0.00268 1.88924 A40 1.93650 0.00105 0.00000 -0.00341 -0.00380 1.93270 A41 1.90813 -0.00110 0.00000 -0.00482 -0.00484 1.90329 A42 1.85066 0.00030 0.00000 0.00282 0.00291 1.85357 A43 2.28700 0.00039 0.00000 0.00608 0.00597 2.29298 A44 1.92531 0.00119 0.00000 0.00176 0.00190 1.92721 A45 2.07035 -0.00154 0.00000 -0.00746 -0.00755 2.06280 A46 2.40742 -0.00067 0.00000 -0.00220 -0.00311 2.40431 A47 1.90464 -0.00152 0.00000 -0.00325 -0.00165 1.90299 A48 1.97021 0.00223 0.00000 0.00637 0.00546 1.97568 A49 1.88212 -0.00021 0.00000 0.00279 0.00243 1.88455 D1 -0.04344 -0.00017 0.00000 -0.00867 -0.00850 -0.05194 D2 -3.07176 -0.00101 0.00000 -0.01366 -0.01356 -3.08532 D3 2.92113 0.00106 0.00000 0.01269 0.01264 2.93377 D4 -0.10719 0.00022 0.00000 0.00770 0.00758 -0.09961 D5 -0.48145 0.00012 0.00000 0.05103 0.05109 -0.43037 D6 1.61099 -0.00017 0.00000 0.01870 0.01857 1.62956 D7 -2.59870 0.00141 0.00000 0.02555 0.02590 -2.57280 D8 2.83312 -0.00121 0.00000 0.03167 0.03175 2.86488 D9 -1.35761 -0.00150 0.00000 -0.00066 -0.00077 -1.35838 D10 0.71588 0.00008 0.00000 0.00619 0.00656 0.72245 D11 2.91822 -0.00027 0.00000 -0.00383 -0.00370 2.91451 D12 0.99308 0.00231 0.00000 0.03334 0.03339 1.02647 D13 -0.29474 0.00017 0.00000 -0.01300 -0.01283 -0.30757 D14 -0.10890 -0.00110 0.00000 -0.00888 -0.00882 -0.11773 D15 -2.03404 0.00148 0.00000 0.02829 0.02827 -2.00577 D16 2.96132 -0.00066 0.00000 -0.01806 -0.01795 2.94337 D17 0.10471 0.00297 0.00000 0.10904 0.10871 0.21342 D18 2.28460 0.00112 0.00000 0.08506 0.08478 2.36938 D19 -1.97306 0.00189 0.00000 0.08289 0.08266 -1.89040 D20 2.24473 0.00084 0.00000 0.08429 0.08405 2.32878 D21 -1.85856 -0.00102 0.00000 0.06032 0.06013 -1.79844 D22 0.16696 -0.00024 0.00000 0.05815 0.05800 0.22497 D23 -1.97328 0.00055 0.00000 0.10115 0.10068 -1.87259 D24 0.20661 -0.00131 0.00000 0.07718 0.07676 0.28338 D25 2.23214 -0.00053 0.00000 0.07501 0.07464 2.30678 D26 1.16003 -0.00136 0.00000 -0.00974 -0.00965 1.15038 D27 -3.08988 -0.00105 0.00000 -0.00558 -0.00537 -3.09525 D28 -0.95780 -0.00131 0.00000 -0.00167 -0.00178 -0.95958 D29 -0.97899 0.00052 0.00000 -0.02951 -0.02960 -1.00859 D30 1.05429 0.00083 0.00000 -0.02535 -0.02533 1.02896 D31 -3.09681 0.00058 0.00000 -0.02144 -0.02174 -3.11855 D32 -3.01474 -0.00070 0.00000 -0.03642 -0.03705 -3.05179 D33 -0.98147 -0.00039 0.00000 -0.03225 -0.03277 -1.01424 D34 1.15062 -0.00064 0.00000 -0.02834 -0.02918 1.12143 D35 1.98935 0.00098 0.00000 0.12210 0.12453 2.11387 D36 -1.65779 0.00143 0.00000 0.05905 0.05863 -1.59916 D37 1.21273 0.00063 0.00000 -0.04020 -0.04022 1.17251 D38 -0.00542 -0.00043 0.00000 0.09753 0.09965 0.09423 D39 2.63062 0.00002 0.00000 0.03448 0.03376 2.66438 D40 -0.78204 -0.00078 0.00000 -0.06477 -0.06509 -0.84714 D41 -2.09407 -0.00214 0.00000 0.08848 0.09158 -2.00248 D42 0.54198 -0.00168 0.00000 0.02543 0.02569 0.56767 D43 -2.87069 -0.00248 0.00000 -0.07382 -0.07317 -2.94385 D44 0.01561 -0.00195 0.00000 0.00676 0.00695 0.02257 D45 2.17539 -0.00128 0.00000 0.00761 0.00752 2.18291 D46 -2.10227 -0.00080 0.00000 0.00868 0.00850 -2.09377 D47 3.08793 -0.00149 0.00000 -0.00176 -0.00142 3.08651 D48 -1.03548 -0.00082 0.00000 -0.00091 -0.00084 -1.03633 D49 0.97005 -0.00034 0.00000 0.00016 0.00013 0.97018 D50 -1.10473 -0.00171 0.00000 -0.02646 -0.02591 -1.13064 D51 1.05504 -0.00104 0.00000 -0.02560 -0.02533 1.02971 D52 3.06057 -0.00056 0.00000 -0.02453 -0.02436 3.03622 D53 0.75004 -0.00184 0.00000 -0.05794 -0.05962 0.69042 D54 -1.37437 -0.00057 0.00000 -0.03420 -0.03651 -1.41088 D55 2.90588 0.00112 0.00000 -0.02166 -0.02492 2.88096 D56 1.27346 -0.00440 0.00000 -0.02648 -0.02729 1.24617 D57 -0.85095 -0.00313 0.00000 -0.00273 -0.00417 -0.85512 D58 -2.85389 -0.00144 0.00000 0.00981 0.00741 -2.84647 D59 -2.36457 -0.00121 0.00000 -0.03144 -0.02792 -2.39250 D60 1.79420 0.00007 0.00000 -0.00769 -0.00481 1.78939 D61 -0.20874 0.00175 0.00000 0.00485 0.00678 -0.20196 D62 0.41243 0.00077 0.00000 0.12706 0.12604 0.53847 D63 -2.67760 -0.00067 0.00000 0.10079 0.09897 -2.57863 D64 -0.32481 0.00145 0.00000 -0.00059 0.00176 -0.32306 D65 2.86834 0.00002 0.00000 -0.02687 -0.02531 2.84303 D66 -3.00788 -0.00022 0.00000 0.02110 0.01998 -2.98790 D67 0.18528 -0.00166 0.00000 -0.00517 -0.00709 0.17819 D68 -0.75471 -0.00058 0.00000 0.02578 0.02526 -0.72945 D69 2.42283 -0.00176 0.00000 0.01314 0.01142 2.43424 D70 -3.00883 0.00019 0.00000 0.01069 0.01081 -2.99802 D71 0.16871 -0.00099 0.00000 -0.00195 -0.00303 0.16568 D72 1.23276 0.00158 0.00000 0.02483 0.02456 1.25732 D73 -1.87289 0.00040 0.00000 0.01218 0.01072 -1.86217 D74 0.61852 -0.00026 0.00000 -0.01328 -0.01360 0.60492 D75 -1.52092 -0.00005 0.00000 -0.01536 -0.01540 -1.53632 D76 2.72721 -0.00036 0.00000 -0.01389 -0.01384 2.71337 D77 -1.48247 -0.00056 0.00000 -0.01055 -0.01086 -1.49333 D78 2.66128 -0.00035 0.00000 -0.01262 -0.01267 2.64861 D79 0.62622 -0.00066 0.00000 -0.01115 -0.01110 0.61512 D80 2.74953 -0.00016 0.00000 -0.00965 -0.01004 2.73950 D81 0.61010 0.00005 0.00000 -0.01173 -0.01184 0.59826 D82 -1.42496 -0.00026 0.00000 -0.01026 -0.01028 -1.43523 D83 -0.06439 0.00025 0.00000 0.00022 0.00034 -0.06404 D84 3.10809 -0.00080 0.00000 -0.01093 -0.01173 3.09637 D85 -0.07214 0.00115 0.00000 0.00322 0.00415 -0.06799 D86 3.10694 0.00017 0.00000 -0.01568 -0.01542 3.09152 Item Value Threshold Converged? Maximum Force 0.028586 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.239354 0.001800 NO RMS Displacement 0.063151 0.001200 NO Predicted change in Energy=-7.383139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138296 1.349817 1.212038 2 1 0 -3.007761 1.357760 0.535608 3 6 0 -1.804162 2.486136 1.956025 4 1 0 -2.392225 3.409695 1.821683 5 6 0 -1.232616 0.225675 1.181666 6 1 0 -1.732148 -0.707179 0.798768 7 6 0 -0.672836 2.489694 2.752104 8 1 0 -0.278704 3.429359 3.173014 9 6 0 0.139307 1.908760 -0.298414 10 1 0 0.493422 2.730941 0.310922 11 6 0 -0.043907 0.547845 0.191796 12 1 0 0.875978 0.206262 0.751429 13 6 0 -0.663894 -0.011457 2.585183 14 1 0 -1.503848 -0.331411 3.257174 15 1 0 0.076695 -0.852594 2.557171 16 6 0 -0.006311 1.238847 3.153654 17 1 0 1.077223 1.292668 2.850275 18 1 0 -0.015200 1.179830 4.279310 19 6 0 -0.118947 -0.264490 -1.105377 20 6 0 0.437723 1.856938 -1.700382 21 8 0 0.800056 2.629186 -2.579612 22 8 0 -0.396056 -1.439185 -1.309574 23 8 0 0.216652 0.516759 -2.178323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101631 0.000000 3 C 1.398707 2.177032 0.000000 4 H 2.163156 2.498662 1.103099 0.000000 5 C 1.443909 2.202305 2.456822 3.448520 0.000000 6 H 2.137050 2.441396 3.397306 4.293100 1.125327 7 C 2.412197 3.412625 1.383348 2.160644 2.811656 8 H 3.409986 4.323793 2.167430 2.508676 3.890887 9 C 2.789508 3.302004 3.031984 3.627157 2.627848 10 H 3.105713 3.767545 2.836403 3.327170 3.164453 11 C 2.463842 3.091698 3.157209 4.044912 1.580085 12 H 3.256643 4.056594 3.719143 4.699848 2.152127 13 C 2.431554 3.401357 2.816739 3.908240 1.532820 14 H 2.722431 3.538640 3.117971 4.104354 2.166020 15 H 3.400909 4.299564 3.878932 4.980323 2.183798 16 C 2.885749 3.984596 2.494456 3.489887 2.533590 17 H 3.609245 4.695638 3.244445 4.192478 3.042710 18 H 3.734245 4.796080 3.210058 4.081969 3.462356 19 C 3.471911 3.697265 4.447254 5.218726 2.590576 20 C 3.921127 4.137656 4.334888 4.777510 3.709078 21 O 4.964605 5.081396 5.232056 5.492836 4.904675 22 O 4.143967 4.248364 5.296701 6.107462 3.110928 23 O 4.211212 4.297621 5.005493 5.583490 3.670781 6 7 8 9 10 6 H 0.000000 7 C 3.893285 0.000000 8 H 4.986030 1.102486 0.000000 9 C 3.398425 3.209785 3.812842 0.000000 10 H 4.124540 2.716197 3.045577 1.082898 0.000000 11 C 2.189443 3.274371 4.152820 1.458068 2.251404 12 H 2.763863 3.408165 4.193533 2.131515 2.591216 13 C 2.194648 2.506730 3.511855 3.556332 3.745983 14 H 2.497416 2.984009 3.956192 4.512265 4.695476 15 H 2.526864 3.430843 4.340587 3.972828 4.249826 16 C 3.508706 1.473132 2.207468 3.519483 3.249185 17 H 4.012560 2.122549 2.551107 3.342678 2.976200 18 H 4.315424 2.116739 2.520656 4.637970 4.291008 19 C 2.534592 4.772052 5.654615 2.332574 3.369496 20 C 4.186740 4.632316 5.170664 1.434313 2.193702 21 O 5.381156 5.533178 5.907343 2.481827 2.908533 22 O 2.601169 5.657732 6.618919 3.538049 4.561483 23 O 3.762833 5.384493 6.112726 2.340450 3.342984 11 12 13 14 15 11 C 0.000000 12 H 1.129628 0.000000 13 C 2.534858 2.404425 0.000000 14 H 3.507288 3.497345 1.122260 0.000000 15 H 2.751505 2.240699 1.121057 1.805479 0.000000 16 C 3.041628 2.759592 1.522771 2.172336 2.176420 17 H 2.979800 2.371904 2.191461 3.076545 2.385187 18 H 4.136182 3.766693 2.170261 2.354715 2.665512 19 C 1.532376 2.158521 3.739148 4.577584 3.714620 20 C 2.350750 2.988006 4.803179 5.756382 5.059512 21 O 3.567205 4.119728 5.982579 6.938384 6.247606 22 O 2.515236 2.928020 4.156836 4.827997 3.939455 23 O 2.384600 3.019034 4.872921 5.764038 4.931492 16 17 18 19 20 16 C 0.000000 17 H 1.126490 0.000000 18 H 1.127237 1.802293 0.000000 19 C 4.517969 4.416191 5.575991 0.000000 20 C 4.913336 4.629886 6.034926 2.272525 0.000000 21 O 5.954293 5.598819 7.057626 3.375099 1.225029 22 O 5.219594 5.190175 6.183843 1.224089 3.422330 23 O 5.385266 5.160369 6.495724 1.369011 1.439923 21 22 23 21 O 0.000000 22 O 4.426660 0.000000 23 O 2.227945 2.226174 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 1.322259 0.020724 1.460422 2 1 0 0.895410 -0.033587 2.474543 3 6 0 2.078112 1.128871 1.064091 4 1 0 2.202078 1.973642 1.762533 5 6 0 0.936678 -0.966881 0.480200 6 1 0 0.592511 -1.924641 0.960415 7 6 0 2.554317 1.219925 -0.231513 8 1 0 2.962653 2.167371 -0.620207 9 6 0 -0.647527 0.995760 -0.257310 10 1 0 -0.061094 1.806887 -0.670635 11 6 0 -0.281558 -0.411948 -0.359215 12 1 0 -0.016923 -0.671287 -1.426347 13 6 0 2.113079 -1.236623 -0.464711 14 1 0 2.937239 -1.717760 0.125827 15 1 0 1.803432 -1.966803 -1.257001 16 6 0 2.630497 0.041093 -1.111667 17 1 0 2.068543 0.262534 -2.062536 18 1 0 3.707311 -0.107563 -1.410057 19 6 0 -1.598751 -1.121712 -0.028438 20 6 0 -2.075971 1.095345 -0.174344 21 8 0 -2.926868 1.976153 -0.203465 22 8 0 -1.855003 -2.302941 0.165027 23 8 0 -2.627874 -0.220226 0.020734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3956931 0.6182950 0.5003858 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 453.9162019735 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.020536 0.003214 -0.000892 Ang= -2.38 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) = -0.141020414303E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9997 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 -0.009162692 0.006720885 -0.000080403 2 1 -0.000778403 0.000733092 0.000162698 3 6 0.008845405 0.002855513 0.004393162 4 1 0.000205949 -0.000131199 0.000164368 5 6 0.005894072 -0.002896367 0.002932913 6 1 0.001651835 -0.001412165 0.000315720 7 6 -0.015872239 -0.000574437 -0.003320252 8 1 -0.000220165 0.000102651 -0.000345913 9 6 0.029297121 -0.005719016 0.000332937 10 1 -0.006544992 0.002925969 0.001503206 11 6 -0.001218692 -0.001695814 -0.002024883 12 1 -0.000953674 -0.001400202 0.001714084 13 6 0.001924214 0.000591278 -0.002445863 14 1 0.000124031 0.000091584 -0.000172481 15 1 0.000213583 0.000634792 -0.000457194 16 6 0.000788675 -0.002514191 -0.000576325 17 1 -0.000036249 -0.000333813 -0.001072920 18 1 0.000460710 -0.000028076 0.000195092 19 6 -0.003215054 -0.003419536 0.006139665 20 6 -0.013564289 0.004622998 -0.001666484 21 8 0.000912406 0.000939788 -0.000374358 22 8 -0.001216139 -0.003040095 0.000968298 23 8 0.002464586 0.002946361 -0.006285069 ------------------------------------------------------------------- Cartesian Forces: Max 0.029297121 RMS 0.005206373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010597086 RMS 0.001807621 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06658 -0.00919 0.00311 0.00480 0.00713 Eigenvalues --- 0.00963 0.01057 0.01417 0.01661 0.01823 Eigenvalues --- 0.02041 0.02273 0.02622 0.02641 0.02704 Eigenvalues --- 0.03122 0.03221 0.03495 0.03555 0.03701 Eigenvalues --- 0.03824 0.03871 0.04244 0.04841 0.05432 Eigenvalues --- 0.06068 0.06266 0.06427 0.06593 0.07333 Eigenvalues --- 0.07903 0.08548 0.09415 0.09629 0.09883 Eigenvalues --- 0.10784 0.12990 0.13869 0.14753 0.18103 Eigenvalues --- 0.20891 0.23261 0.24958 0.29887 0.32419 Eigenvalues --- 0.33708 0.35093 0.37521 0.38943 0.39776 Eigenvalues --- 0.39925 0.40000 0.40457 0.40562 0.41345 Eigenvalues --- 0.42005 0.42433 0.43901 0.45619 0.55790 Eigenvalues --- 0.62852 0.93442 0.95048 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.56363 -0.54677 0.22577 0.18522 0.18521 D58 D56 D57 D37 D65 1 0.12429 0.12341 0.11429 0.10850 -0.10838 RFO step: Lambda0=1.062707612D-04 Lambda=-1.35006658D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.08325265 RMS(Int)= 0.01745100 Iteration 2 RMS(Cart)= 0.00963005 RMS(Int)= 0.00508723 Iteration 3 RMS(Cart)= 0.00084527 RMS(Int)= 0.00506771 Iteration 4 RMS(Cart)= 0.00000736 RMS(Int)= 0.00506770 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00506770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08178 0.00052 0.00000 -0.00100 -0.00100 2.08078 R2 2.64317 0.00081 0.00000 0.00331 -0.00050 2.64268 R3 2.72859 0.01060 0.00000 0.04196 0.04261 2.77121 R4 2.08456 -0.00024 0.00000 0.00226 0.00226 2.08682 R5 2.61415 -0.00787 0.00000 -0.04502 -0.04966 2.56449 R6 2.12656 0.00033 0.00000 -0.00086 -0.00086 2.12570 R7 2.98593 -0.00048 0.00000 0.03402 0.03389 3.01982 R8 2.89661 -0.00316 0.00000 -0.01595 -0.02078 2.87583 R9 2.08340 -0.00012 0.00000 0.00093 0.00093 2.08433 R10 6.06561 0.00106 0.00000 -0.09505 -0.08712 5.97849 R11 2.78382 0.00270 0.00000 0.01587 0.01454 2.79836 R12 2.04638 0.00093 0.00000 -0.00550 -0.00550 2.04088 R13 2.75535 0.00034 0.00000 -0.03153 -0.02007 2.73528 R14 2.71046 -0.00082 0.00000 -0.02283 -0.01609 2.69436 R15 2.13469 0.00050 0.00000 0.00122 0.00122 2.13591 R16 2.89577 -0.00065 0.00000 -0.00449 -0.00632 2.88945 R17 2.12076 -0.00022 0.00000 0.00005 0.00005 2.12081 R18 2.11849 -0.00032 0.00000 0.00004 0.00004 2.11853 R19 2.87762 -0.00214 0.00000 0.00314 -0.00426 2.87336 R20 2.12876 0.00024 0.00000 0.00160 0.00160 2.13036 R21 2.13017 0.00019 0.00000 -0.00020 -0.00020 2.12997 R22 2.31319 0.00303 0.00000 0.00214 0.00214 2.31533 R23 2.58706 0.00944 0.00000 0.03796 0.02916 2.61622 R24 2.31497 0.00113 0.00000 0.00076 0.00076 2.31572 R25 2.72106 0.00346 0.00000 0.02616 0.02282 2.74388 A1 2.10516 0.00050 0.00000 -0.00064 -0.00040 2.10476 A2 2.08031 0.00235 0.00000 0.01237 0.01250 2.09281 A3 2.08730 -0.00290 0.00000 -0.01178 -0.01218 2.07511 A4 2.08065 -0.00059 0.00000 -0.01308 -0.01014 2.07051 A5 2.09851 0.00154 0.00000 0.01919 0.01334 2.11184 A6 2.09892 -0.00091 0.00000 -0.00507 -0.00215 2.09676 A7 1.95423 0.00056 0.00000 0.01122 0.01156 1.96579 A8 1.90320 0.00230 0.00000 0.08081 0.07597 1.97917 A9 1.91124 -0.00013 0.00000 -0.00272 0.00133 1.91258 A10 1.86483 -0.00082 0.00000 -0.04314 -0.04417 1.82066 A11 1.92624 0.00013 0.00000 0.01197 0.00737 1.93361 A12 1.90290 -0.00211 0.00000 -0.06003 -0.05565 1.84725 A13 2.11094 -0.00175 0.00000 -0.00527 -0.00505 2.10589 A14 1.22339 0.00314 0.00000 0.07496 0.07704 1.30043 A15 2.12316 0.00151 0.00000 0.00123 0.00605 2.12921 A16 2.01158 -0.00003 0.00000 -0.00414 -0.00592 2.00565 A17 2.04642 0.00028 0.00000 0.00551 0.00024 2.04666 A18 1.56169 -0.00308 0.00000 -0.08578 -0.08500 1.47670 A19 0.94043 -0.00163 0.00000 -0.08627 -0.07175 0.86867 A20 1.38738 0.00021 0.00000 0.08140 0.07270 1.46008 A21 2.98737 -0.00432 0.00000 -0.14273 -0.13476 2.85261 A22 2.16586 -0.00068 0.00000 0.00540 0.00835 2.17421 A23 2.10528 -0.00111 0.00000 0.02115 0.03300 2.13828 A24 1.89763 0.00371 0.00000 0.03656 0.01688 1.91451 A25 2.08916 -0.00013 0.00000 -0.03616 -0.03236 2.05680 A26 1.81379 -0.00130 0.00000 -0.01969 -0.01400 1.79979 A27 1.96642 -0.00014 0.00000 0.03404 0.01711 1.98353 A28 1.92461 0.00074 0.00000 0.01343 0.00811 1.93272 A29 1.78887 0.00032 0.00000 -0.00203 0.00757 1.79643 A30 1.87439 0.00070 0.00000 0.01695 0.01874 1.89313 A31 1.89092 0.00024 0.00000 0.00973 0.01021 1.90112 A32 1.91591 -0.00057 0.00000 -0.01140 -0.00913 1.90678 A33 1.95522 0.00033 0.00000 0.00561 0.00106 1.95627 A34 1.87076 0.00027 0.00000 0.00318 0.00252 1.87328 A35 1.91108 -0.00085 0.00000 -0.01490 -0.01282 1.89826 A36 1.91783 0.00057 0.00000 0.00764 0.00826 1.92609 A37 1.98235 0.00025 0.00000 0.00099 0.00205 1.98440 A38 1.89782 0.00008 0.00000 -0.00311 -0.00429 1.89353 A39 1.88924 -0.00004 0.00000 0.00467 0.00518 1.89442 A40 1.93270 -0.00035 0.00000 -0.00566 -0.00597 1.92673 A41 1.90329 -0.00013 0.00000 -0.00037 -0.00071 1.90258 A42 1.85357 0.00019 0.00000 0.00397 0.00413 1.85770 A43 2.29298 -0.00098 0.00000 -0.00434 -0.00452 2.28845 A44 1.92721 -0.00162 0.00000 -0.00792 -0.00766 1.91955 A45 2.06280 0.00261 0.00000 0.01256 0.01238 2.07518 A46 2.40431 0.00048 0.00000 0.00744 0.00091 2.40522 A47 1.90299 -0.00200 0.00000 -0.01733 -0.00422 1.89878 A48 1.97568 0.00153 0.00000 0.00989 0.00337 1.97905 A49 1.88455 -0.00014 0.00000 -0.00463 -0.00762 1.87693 D1 -0.05194 0.00000 0.00000 -0.01118 -0.01103 -0.06297 D2 -3.08532 -0.00038 0.00000 -0.02178 -0.02252 -3.10784 D3 2.93377 -0.00017 0.00000 -0.01041 -0.01053 2.92324 D4 -0.09961 -0.00055 0.00000 -0.02100 -0.02202 -0.12163 D5 -0.43037 -0.00014 0.00000 0.01995 0.01972 -0.41064 D6 1.62956 0.00066 0.00000 0.02516 0.02248 1.65204 D7 -2.57280 -0.00060 0.00000 -0.00102 0.00127 -2.57152 D8 2.86488 0.00018 0.00000 0.02032 0.02036 2.88524 D9 -1.35838 0.00098 0.00000 0.02553 0.02312 -1.33526 D10 0.72245 -0.00028 0.00000 -0.00065 0.00191 0.72436 D11 2.91451 0.00074 0.00000 0.01319 0.01423 2.92875 D12 1.02647 -0.00116 0.00000 -0.02129 -0.01959 1.00687 D13 -0.30757 0.00132 0.00000 0.03552 0.03590 -0.27167 D14 -0.11773 0.00034 0.00000 0.00295 0.00305 -0.11468 D15 -2.00577 -0.00156 0.00000 -0.03152 -0.03078 -2.03655 D16 2.94337 0.00091 0.00000 0.02529 0.02472 2.96809 D17 0.21342 -0.00024 0.00000 0.10913 0.11129 0.32471 D18 2.36938 -0.00045 0.00000 0.08592 0.08980 2.45918 D19 -1.89040 -0.00045 0.00000 0.11077 0.11198 -1.77841 D20 2.32878 0.00124 0.00000 0.14275 0.14089 2.46967 D21 -1.79844 0.00104 0.00000 0.11954 0.11940 -1.67904 D22 0.22497 0.00103 0.00000 0.14439 0.14158 0.36655 D23 -1.87259 -0.00020 0.00000 0.10013 0.10016 -1.77243 D24 0.28338 -0.00041 0.00000 0.07692 0.07867 0.36205 D25 2.30678 -0.00041 0.00000 0.10178 0.10085 2.40763 D26 1.15038 0.00017 0.00000 0.00362 0.00344 1.15382 D27 -3.09525 0.00032 0.00000 0.00667 0.00716 -3.08808 D28 -0.95958 0.00087 0.00000 0.01218 0.01196 -0.94762 D29 -1.00859 -0.00053 0.00000 -0.01673 -0.01722 -1.02581 D30 1.02896 -0.00039 0.00000 -0.01368 -0.01349 1.01547 D31 -3.11855 0.00016 0.00000 -0.00817 -0.00869 -3.12725 D32 -3.05179 0.00163 0.00000 0.06428 0.06254 -2.98924 D33 -1.01424 0.00178 0.00000 0.06733 0.06627 -0.94796 D34 1.12143 0.00233 0.00000 0.07285 0.07107 1.19250 D35 2.11387 -0.00123 0.00000 0.08467 0.08913 2.20301 D36 -1.59916 -0.00047 0.00000 0.08926 0.09054 -1.50862 D37 1.17251 -0.00194 0.00000 -0.16186 -0.15611 1.01639 D38 0.09423 -0.00037 0.00000 0.06367 0.06593 0.16016 D39 2.66438 0.00039 0.00000 0.06827 0.06734 2.73172 D40 -0.84714 -0.00109 0.00000 -0.18286 -0.17931 -1.02645 D41 -2.00248 0.00098 0.00000 0.10484 0.10989 -1.89260 D42 0.56767 0.00174 0.00000 0.10944 0.11129 0.67896 D43 -2.94385 0.00026 0.00000 -0.14169 -0.13536 -3.07921 D44 0.02257 0.00001 0.00000 -0.02051 -0.01970 0.00286 D45 2.18291 -0.00022 0.00000 -0.02950 -0.02921 2.15370 D46 -2.09377 0.00003 0.00000 -0.02399 -0.02386 -2.11762 D47 3.08651 0.00047 0.00000 0.00056 0.00102 3.08753 D48 -1.03633 0.00025 0.00000 -0.00843 -0.00849 -1.04482 D49 0.97018 0.00050 0.00000 -0.00292 -0.00314 0.96705 D50 -1.13064 -0.00128 0.00000 -0.05255 -0.05260 -1.18324 D51 1.02971 -0.00150 0.00000 -0.06154 -0.06211 0.96760 D52 3.03622 -0.00125 0.00000 -0.05603 -0.05675 2.97946 D53 0.69042 -0.00123 0.00000 -0.09545 -0.09860 0.59182 D54 -1.41088 0.00002 0.00000 -0.05246 -0.06250 -1.47338 D55 2.88096 -0.00124 0.00000 -0.07626 -0.09136 2.78960 D56 1.24617 -0.00299 0.00000 -0.13672 -0.13031 1.11586 D57 -0.85512 -0.00174 0.00000 -0.09373 -0.09421 -0.94934 D58 -2.84647 -0.00300 0.00000 -0.11753 -0.12307 -2.96954 D59 -2.39250 0.00070 0.00000 -0.00275 0.01865 -2.37384 D60 1.78939 0.00195 0.00000 0.04024 0.05475 1.84415 D61 -0.20196 0.00069 0.00000 0.01644 0.02589 -0.17606 D62 0.53847 0.00081 0.00000 0.23157 0.22563 0.76410 D63 -2.57863 0.00050 0.00000 0.23165 0.22161 -2.35702 D64 -0.32306 0.00235 0.00000 0.08115 0.09100 -0.23206 D65 2.84303 0.00204 0.00000 0.08123 0.08697 2.93001 D66 -2.98790 -0.00126 0.00000 -0.04181 -0.04617 -3.03407 D67 0.17819 -0.00157 0.00000 -0.04173 -0.05019 0.12800 D68 -0.72945 0.00022 0.00000 0.00140 0.00141 -0.72805 D69 2.43424 -0.00053 0.00000 -0.01614 -0.02010 2.41415 D70 -2.99802 0.00025 0.00000 0.02662 0.02572 -2.97230 D71 0.16568 -0.00051 0.00000 0.00907 0.00421 0.16989 D72 1.25732 -0.00101 0.00000 0.00569 0.00515 1.26247 D73 -1.86217 -0.00176 0.00000 -0.01186 -0.01635 -1.87852 D74 0.60492 0.00020 0.00000 0.00356 0.00179 0.60671 D75 -1.53632 0.00018 0.00000 0.01124 0.01044 -1.52588 D76 2.71337 0.00022 0.00000 0.00990 0.00927 2.72264 D77 -1.49333 0.00026 0.00000 -0.00224 -0.00306 -1.49640 D78 2.64861 0.00024 0.00000 0.00544 0.00559 2.65420 D79 0.61512 0.00028 0.00000 0.00410 0.00442 0.61954 D80 2.73950 0.00010 0.00000 -0.00177 -0.00331 2.73619 D81 0.59826 0.00008 0.00000 0.00591 0.00534 0.60360 D82 -1.43523 0.00013 0.00000 0.00457 0.00417 -1.43106 D83 -0.06404 -0.00066 0.00000 -0.03622 -0.03432 -0.09836 D84 3.09637 -0.00126 0.00000 -0.05096 -0.05262 3.04375 D85 -0.06799 0.00158 0.00000 0.05117 0.05338 -0.01461 D86 3.09152 0.00136 0.00000 0.05116 0.05044 -3.14122 Item Value Threshold Converged? Maximum Force 0.010597 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.341094 0.001800 NO RMS Displacement 0.079641 0.001200 NO Predicted change in Energy=-8.786341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195496 1.336704 1.233322 2 1 0 -3.092057 1.322815 0.594255 3 6 0 -1.850050 2.486786 1.949999 4 1 0 -2.459719 3.397556 1.814832 5 6 0 -1.247291 0.218991 1.187218 6 1 0 -1.718871 -0.733817 0.819653 7 6 0 -0.726021 2.525823 2.709391 8 1 0 -0.350288 3.482679 3.109158 9 6 0 0.254581 1.826679 -0.216101 10 1 0 0.566025 2.613916 0.454445 11 6 0 -0.024110 0.465250 0.188794 12 1 0 0.855068 0.025763 0.746842 13 6 0 -0.627140 0.019154 2.562510 14 1 0 -1.425421 -0.316119 3.276558 15 1 0 0.137230 -0.799125 2.507941 16 6 0 0.002160 1.296012 3.096910 17 1 0 1.068963 1.385858 2.743719 18 1 0 0.042104 1.242616 4.222065 19 6 0 -0.165244 -0.266612 -1.146269 20 6 0 0.510763 1.868114 -1.618081 21 8 0 0.874608 2.690384 -2.450646 22 8 0 -0.552475 -1.399375 -1.407162 23 8 0 0.232829 0.559803 -2.183215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101100 0.000000 3 C 1.398444 2.176109 0.000000 4 H 2.157563 2.488817 1.104296 0.000000 5 C 1.466459 2.230066 2.467396 3.459358 0.000000 6 H 2.164568 2.483179 3.415724 4.313639 1.124872 7 C 2.398362 3.393988 1.357071 2.136789 2.812508 8 H 3.395403 4.301982 2.141201 2.476334 3.892316 9 C 2.888560 3.480020 3.091472 3.736278 2.609517 10 H 3.140687 3.881759 2.844338 3.408794 3.092044 11 C 2.562301 3.211248 3.243841 4.144226 1.598019 12 H 3.355767 4.157574 3.849920 4.847413 2.156660 13 C 2.441807 3.413118 2.821327 3.915478 1.521825 14 H 2.738549 3.557882 3.129911 4.122838 2.164120 15 H 3.409990 4.311973 3.880437 4.983641 2.167433 16 C 2.881720 3.979721 2.482746 3.481531 2.523495 17 H 3.597278 4.683829 3.219110 4.166697 3.024782 18 H 3.734741 4.794831 3.207879 4.086276 3.452629 19 C 3.514967 3.757916 4.472878 5.240120 2.617593 20 C 3.966955 4.262874 4.322891 4.790391 3.698657 21 O 4.982931 5.184216 5.179853 5.460049 4.883061 22 O 4.142198 4.226756 5.296836 6.085177 3.135712 23 O 4.262987 4.399022 5.013492 5.593482 3.696853 6 7 8 9 10 6 H 0.000000 7 C 3.896423 0.000000 8 H 4.989358 1.102979 0.000000 9 C 3.394620 3.163682 3.763715 0.000000 10 H 4.069576 2.600370 2.939707 1.079987 0.000000 11 C 2.169784 3.330472 4.211864 1.447445 2.244014 12 H 2.684665 3.549893 4.357028 2.128648 2.620607 13 C 2.190067 2.512914 3.517311 3.430052 3.549700 14 H 2.509376 2.981186 3.951556 4.428618 4.529380 15 H 2.509919 3.441084 4.351205 3.785369 4.006190 16 C 3.502579 1.480828 2.214923 3.364724 3.006233 17 H 3.995882 2.126656 2.558218 3.101303 2.646101 18 H 4.310885 2.127162 2.531880 4.481473 4.043503 19 C 2.548899 4.793566 5.674512 2.328805 3.375571 20 C 4.205219 4.548542 5.069026 1.425796 2.203325 21 O 5.398717 5.405097 5.748001 2.474593 2.922435 22 O 2.600414 5.690633 6.653757 3.532335 4.563237 23 O 3.807861 5.359311 6.073915 2.339869 3.359710 11 12 13 14 15 11 C 0.000000 12 H 1.130274 0.000000 13 C 2.489412 2.343851 0.000000 14 H 3.479726 3.423007 1.122285 0.000000 15 H 2.646340 2.072969 1.121080 1.807193 0.000000 16 C 3.024565 2.804248 1.520516 2.160839 2.180534 17 H 2.927451 2.425516 2.185745 3.066365 2.387021 18 H 4.108036 3.770786 2.167688 2.340356 2.667580 19 C 1.529030 2.170343 3.748340 4.599119 3.705173 20 C 2.349237 3.017559 4.710713 5.698874 4.927245 21 O 3.567290 4.162273 5.875581 6.865133 6.108026 22 O 2.510593 2.941416 4.216171 4.885971 4.020451 23 O 2.387757 3.042632 4.853221 5.772880 4.884953 16 17 18 19 20 16 C 0.000000 17 H 1.127336 0.000000 18 H 1.127129 1.805676 0.000000 19 C 4.524863 4.402946 5.580302 0.000000 20 C 4.776727 4.423738 5.892215 2.288372 0.000000 21 O 5.786261 5.359197 6.878530 3.395072 1.225429 22 O 5.278201 5.255131 6.246747 1.225221 3.442593 23 O 5.336191 5.065192 6.444395 1.384442 1.451999 21 22 23 21 O 0.000000 22 O 4.455509 0.000000 23 O 2.241155 2.248853 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 1.368341 -0.127179 1.484315 2 1 0 0.992553 -0.270973 2.509268 3 6 0 2.109336 1.011027 1.151062 4 1 0 2.257768 1.789645 1.919952 5 6 0 0.930694 -1.026814 0.412109 6 1 0 0.581999 -2.023847 0.798987 7 6 0 2.543262 1.215596 -0.118387 8 1 0 2.948583 2.195050 -0.423262 9 6 0 -0.601883 0.949413 -0.333085 10 1 0 0.057565 1.729832 -0.683009 11 6 0 -0.315415 -0.466918 -0.416983 12 1 0 -0.070502 -0.763412 -1.479823 13 6 0 2.055948 -1.202656 -0.597263 14 1 0 2.906552 -1.743335 -0.103640 15 1 0 1.697101 -1.845720 -1.442554 16 6 0 2.563921 0.129769 -1.125067 17 1 0 1.955914 0.456830 -2.016271 18 1 0 3.622107 0.000354 -1.491011 19 6 0 -1.648011 -1.108982 -0.029845 20 6 0 -2.004470 1.147101 -0.170100 21 8 0 -2.791257 2.086013 -0.137144 22 8 0 -1.940051 -2.273109 0.216506 23 8 0 -2.638687 -0.143725 0.029491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3647203 0.6247076 0.5064890 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 453.8729463538 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.021730 -0.003849 0.011232 Ang= -2.84 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) = -0.179017545595E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.010303324 -0.012912933 -0.008532983 2 1 0.000358267 -0.001125143 0.000631690 3 6 -0.016009940 0.002998411 -0.011213320 4 1 -0.000890940 0.000126121 -0.000017000 5 6 -0.003466424 0.008309032 -0.004724292 6 1 -0.001735775 0.000321474 0.001026345 7 6 0.013001441 -0.003784060 0.012869874 8 1 0.000955615 -0.000473904 0.000988483 9 6 0.021719096 -0.001180157 0.006801771 10 1 -0.002864030 0.003922530 0.001715567 11 6 -0.008305206 0.001041264 0.002768822 12 1 -0.000969501 -0.002265162 -0.001151984 13 6 -0.001458987 0.000745379 0.006324993 14 1 -0.000478397 -0.000958753 -0.000325725 15 1 0.000671696 0.000035225 0.001774130 16 6 0.001602477 0.002227420 0.000169872 17 1 -0.000447678 0.000208122 -0.001008478 18 1 0.000431794 0.000507908 -0.000455292 19 6 -0.001965866 0.002384408 -0.003141745 20 6 -0.011744862 -0.002648053 -0.012142565 21 8 0.000432811 -0.001906155 0.000718812 22 8 0.002022179 0.003135334 -0.000533377 23 8 -0.001161096 0.001291691 0.007456402 ------------------------------------------------------------------- Cartesian Forces: Max 0.021719096 RMS 0.005742083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018839874 RMS 0.002514494 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 --- -0.06725 -0.00677 0.00309 0.00521 0.00724 Eigenvalues --- 0.00976 0.01074 0.01420 0.01655 0.01984 Eigenvalues --- 0.02049 0.02304 0.02631 0.02683 0.02849 Eigenvalues --- 0.03091 0.03190 0.03547 0.03566 0.03735 Eigenvalues --- 0.03824 0.03984 0.04239 0.04779 0.05357 Eigenvalues --- 0.06053 0.06296 0.06418 0.06559 0.07285 Eigenvalues --- 0.07898 0.08474 0.09262 0.09582 0.09881 Eigenvalues --- 0.10705 0.12720 0.13793 0.14687 0.17867 Eigenvalues --- 0.20875 0.22981 0.24746 0.29897 0.32434 Eigenvalues --- 0.34580 0.35479 0.37507 0.38847 0.39778 Eigenvalues --- 0.39936 0.40033 0.40459 0.40563 0.41388 Eigenvalues --- 0.42189 0.42531 0.43901 0.45616 0.56005 Eigenvalues --- 0.62739 0.93433 0.95093 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 0.55912 0.55402 -0.23528 -0.19579 -0.19375 D58 D56 D36 D57 D65 1 -0.10978 -0.10502 -0.10485 -0.10226 0.09619 RFO step: Lambda0=2.644624024D-04 Lambda=-1.36580205D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09610571 RMS(Int)= 0.02874183 Iteration 2 RMS(Cart)= 0.02289654 RMS(Int)= 0.00633769 Iteration 3 RMS(Cart)= 0.00149761 RMS(Int)= 0.00628880 Iteration 4 RMS(Cart)= 0.00001473 RMS(Int)= 0.00628877 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00628877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08078 -0.00064 0.00000 0.00114 0.00114 2.08191 R2 2.64268 0.00283 0.00000 0.00756 0.00662 2.64929 R3 2.77121 -0.01336 0.00000 -0.02218 -0.02230 2.74890 R4 2.08682 0.00060 0.00000 -0.00213 -0.00213 2.08469 R5 2.56449 0.01884 0.00000 0.06524 0.06412 2.62861 R6 2.12570 0.00012 0.00000 0.00647 0.00647 2.13217 R7 3.01982 -0.00447 0.00000 0.04171 0.03750 3.05732 R8 2.87583 0.00755 0.00000 0.02669 0.02030 2.89614 R9 2.08433 0.00027 0.00000 -0.00195 -0.00195 2.08238 R10 5.97849 -0.00059 0.00000 0.00745 0.01814 5.99664 R11 2.79836 -0.00265 0.00000 -0.02309 -0.02774 2.77062 R12 2.04088 0.00310 0.00000 0.00008 0.00008 2.04096 R13 2.73528 0.00013 0.00000 0.00786 0.02775 2.76303 R14 2.69436 0.00507 0.00000 0.01726 0.02744 2.72180 R15 2.13591 -0.00044 0.00000 -0.00263 -0.00263 2.13327 R16 2.88945 -0.00115 0.00000 0.00004 -0.00242 2.88703 R17 2.12081 0.00042 0.00000 -0.00145 -0.00145 2.11936 R18 2.11853 0.00035 0.00000 0.00167 0.00167 2.12020 R19 2.87336 0.00248 0.00000 -0.02260 -0.03399 2.83937 R20 2.13036 -0.00009 0.00000 0.00207 0.00207 2.13242 R21 2.12997 -0.00046 0.00000 -0.00142 -0.00142 2.12854 R22 2.31533 -0.00342 0.00000 -0.00521 -0.00521 2.31012 R23 2.61622 -0.00409 0.00000 -0.00367 -0.01856 2.59765 R24 2.31572 -0.00164 0.00000 -0.00384 -0.00384 2.31189 R25 2.74388 -0.00473 0.00000 -0.02805 -0.03491 2.70897 A1 2.10476 -0.00064 0.00000 -0.00595 -0.00423 2.10053 A2 2.09281 -0.00261 0.00000 -0.01156 -0.00984 2.08296 A3 2.07511 0.00345 0.00000 0.02361 0.01926 2.09437 A4 2.07051 0.00137 0.00000 0.01379 0.01660 2.08711 A5 2.11184 -0.00381 0.00000 -0.02326 -0.02868 2.08316 A6 2.09676 0.00242 0.00000 0.01049 0.01313 2.10990 A7 1.96579 -0.00212 0.00000 -0.03639 -0.03481 1.93097 A8 1.97917 -0.00263 0.00000 -0.08625 -0.09305 1.88612 A9 1.91258 0.00195 0.00000 -0.00137 0.00496 1.91754 A10 1.82066 0.00119 0.00000 0.04142 0.03958 1.86024 A11 1.93361 0.00025 0.00000 -0.01034 -0.01863 1.91498 A12 1.84725 0.00150 0.00000 0.10212 0.10606 1.95331 A13 2.10589 0.00178 0.00000 -0.00077 0.00020 2.10610 A14 1.30043 -0.00419 0.00000 -0.03744 -0.03601 1.26442 A15 2.12921 -0.00130 0.00000 0.00672 0.01114 2.14035 A16 2.00565 0.00060 0.00000 0.01102 0.00785 2.01350 A17 2.04666 -0.00044 0.00000 -0.00447 -0.01027 2.03639 A18 1.47670 0.00253 0.00000 0.00576 0.01032 1.48702 A19 0.86867 -0.00044 0.00000 -0.02924 -0.01052 0.85815 A20 1.46008 -0.00037 0.00000 0.04960 0.03370 1.49378 A21 2.85261 -0.00091 0.00000 -0.14983 -0.15018 2.70243 A22 2.17421 0.00011 0.00000 0.04359 0.04300 2.21721 A23 2.13828 0.00016 0.00000 0.01728 0.02831 2.16659 A24 1.91451 0.00065 0.00000 0.01026 -0.02198 1.89253 A25 2.05680 0.00170 0.00000 0.00516 0.00892 2.06572 A26 1.79979 0.00006 0.00000 -0.03720 -0.03288 1.76691 A27 1.98353 -0.00047 0.00000 0.00973 -0.00914 1.97439 A28 1.93272 -0.00046 0.00000 0.02434 0.02116 1.95388 A29 1.79643 -0.00147 0.00000 -0.00995 0.00253 1.79896 A30 1.89313 0.00064 0.00000 0.01132 0.01171 1.90484 A31 1.90112 -0.00065 0.00000 -0.01081 -0.01128 1.88985 A32 1.90678 0.00134 0.00000 0.01374 0.01639 1.92317 A33 1.95627 -0.00001 0.00000 0.00346 -0.00051 1.95577 A34 1.87328 -0.00037 0.00000 -0.00754 -0.00793 1.86536 A35 1.89826 0.00145 0.00000 0.02732 0.03024 1.92850 A36 1.92609 -0.00176 0.00000 -0.02652 -0.02695 1.89913 A37 1.98440 -0.00012 0.00000 0.00047 0.00091 1.98531 A38 1.89353 -0.00020 0.00000 -0.00695 -0.00855 1.88498 A39 1.89442 -0.00021 0.00000 0.00001 0.00132 1.89574 A40 1.92673 0.00026 0.00000 -0.00320 -0.00266 1.92406 A41 1.90258 0.00013 0.00000 0.00282 0.00201 1.90458 A42 1.85770 0.00015 0.00000 0.00741 0.00749 1.86519 A43 2.28845 0.00121 0.00000 0.00697 0.00618 2.29463 A44 1.91955 0.00075 0.00000 0.00442 0.00599 1.92554 A45 2.07518 -0.00196 0.00000 -0.01139 -0.01217 2.06301 A46 2.40522 0.00246 0.00000 0.00118 -0.00915 2.39607 A47 1.89878 -0.00308 0.00000 -0.00730 0.01335 1.91213 A48 1.97905 0.00062 0.00000 0.00611 -0.00416 1.97488 A49 1.87693 0.00346 0.00000 0.01267 0.00787 1.88480 D1 -0.06297 -0.00052 0.00000 -0.01769 -0.01696 -0.07993 D2 -3.10784 -0.00049 0.00000 -0.03044 -0.03108 -3.13892 D3 2.92324 0.00069 0.00000 0.02606 0.02703 2.95028 D4 -0.12163 0.00071 0.00000 0.01331 0.01292 -0.10871 D5 -0.41064 0.00087 0.00000 -0.03506 -0.03660 -0.44724 D6 1.65204 -0.00096 0.00000 -0.06808 -0.06881 1.58323 D7 -2.57152 0.00060 0.00000 0.00507 0.00726 -2.56426 D8 2.88524 -0.00051 0.00000 -0.07898 -0.08062 2.80462 D9 -1.33526 -0.00233 0.00000 -0.11201 -0.11284 -1.44810 D10 0.72436 -0.00077 0.00000 -0.03885 -0.03677 0.68759 D11 2.92875 -0.00112 0.00000 0.01067 0.01212 2.94086 D12 1.00687 0.00055 0.00000 0.01761 0.02182 1.02869 D13 -0.27167 -0.00020 0.00000 0.04103 0.04137 -0.23030 D14 -0.11468 -0.00103 0.00000 -0.00242 -0.00234 -0.11702 D15 -2.03655 0.00064 0.00000 0.00453 0.00736 -2.02919 D16 2.96809 -0.00011 0.00000 0.02795 0.02691 2.99500 D17 0.32471 0.00345 0.00000 0.18116 0.17975 0.50446 D18 2.45918 0.00394 0.00000 0.18685 0.18683 2.64602 D19 -1.77841 0.00452 0.00000 0.18235 0.17692 -1.60149 D20 2.46967 0.00010 0.00000 0.11401 0.11075 2.58042 D21 -1.67904 0.00060 0.00000 0.11970 0.11784 -1.56120 D22 0.36655 0.00117 0.00000 0.11520 0.10793 0.47447 D23 -1.77243 0.00156 0.00000 0.16490 0.16327 -1.60915 D24 0.36205 0.00206 0.00000 0.17059 0.17036 0.53241 D25 2.40763 0.00263 0.00000 0.16609 0.16045 2.56808 D26 1.15382 0.00008 0.00000 0.02702 0.02696 1.18078 D27 -3.08808 0.00002 0.00000 0.01958 0.02015 -3.06793 D28 -0.94762 -0.00128 0.00000 -0.00214 -0.00301 -0.95063 D29 -1.02581 0.00123 0.00000 0.08170 0.08000 -0.94581 D30 1.01547 0.00117 0.00000 0.07425 0.07319 1.08867 D31 -3.12725 -0.00014 0.00000 0.05254 0.05003 -3.07721 D32 -2.98924 -0.00107 0.00000 -0.01577 -0.01782 -3.00706 D33 -0.94796 -0.00113 0.00000 -0.02321 -0.02463 -0.97259 D34 1.19250 -0.00243 0.00000 -0.04493 -0.04779 1.14471 D35 2.20301 -0.00008 0.00000 -0.00059 0.00101 2.20401 D36 -1.50862 0.00145 0.00000 0.04531 0.04563 -1.46299 D37 1.01639 -0.00106 0.00000 -0.29720 -0.28784 0.72855 D38 0.16016 -0.00042 0.00000 0.01531 0.01509 0.17525 D39 2.73172 0.00111 0.00000 0.06120 0.05971 2.79143 D40 -1.02645 -0.00140 0.00000 -0.28130 -0.27376 -1.30021 D41 -1.89260 -0.00121 0.00000 0.01604 0.02042 -1.87218 D42 0.67896 0.00032 0.00000 0.06193 0.06505 0.74401 D43 -3.07921 -0.00219 0.00000 -0.28057 -0.26843 2.93555 D44 0.00286 -0.00180 0.00000 -0.07585 -0.07487 -0.07201 D45 2.15370 -0.00170 0.00000 -0.08483 -0.08398 2.06972 D46 -2.11762 -0.00173 0.00000 -0.07977 -0.07899 -2.19661 D47 3.08753 -0.00084 0.00000 -0.04636 -0.04641 3.04113 D48 -1.04482 -0.00074 0.00000 -0.05534 -0.05552 -1.10034 D49 0.96705 -0.00078 0.00000 -0.05028 -0.05053 0.91652 D50 -1.18324 0.00110 0.00000 -0.03147 -0.03363 -1.21687 D51 0.96760 0.00121 0.00000 -0.04045 -0.04275 0.92485 D52 2.97946 0.00117 0.00000 -0.03539 -0.03776 2.94171 D53 0.59182 0.00119 0.00000 -0.12380 -0.12866 0.46316 D54 -1.47338 0.00026 0.00000 -0.09728 -0.10802 -1.58140 D55 2.78960 0.00051 0.00000 -0.11573 -0.13264 2.65696 D56 1.11586 -0.00036 0.00000 -0.16210 -0.15726 0.95860 D57 -0.94934 -0.00129 0.00000 -0.13559 -0.13662 -1.08596 D58 -2.96954 -0.00104 0.00000 -0.15404 -0.16124 -3.13078 D59 -2.37384 0.00241 0.00000 0.05235 0.06858 -2.30526 D60 1.84415 0.00148 0.00000 0.07886 0.08922 1.93337 D61 -0.17606 0.00172 0.00000 0.06042 0.06460 -0.11146 D62 0.76410 0.00168 0.00000 0.30445 0.29459 1.05869 D63 -2.35702 0.00124 0.00000 0.30537 0.29136 -2.06566 D64 -0.23206 0.00149 0.00000 0.14045 0.14749 -0.08457 D65 2.93001 0.00105 0.00000 0.14137 0.14426 3.07426 D66 -3.03407 -0.00120 0.00000 -0.07504 -0.07420 -3.10826 D67 0.12800 -0.00164 0.00000 -0.07412 -0.07742 0.05057 D68 -0.72805 -0.00028 0.00000 -0.02296 -0.02077 -0.74882 D69 2.41415 -0.00040 0.00000 -0.02062 -0.02079 2.39336 D70 -2.97230 -0.00104 0.00000 -0.02836 -0.02804 -3.00034 D71 0.16989 -0.00116 0.00000 -0.02603 -0.02806 0.14183 D72 1.26247 -0.00006 0.00000 -0.05605 -0.05881 1.20366 D73 -1.87852 -0.00018 0.00000 -0.05371 -0.05883 -1.93735 D74 0.60671 0.00013 0.00000 0.05370 0.05119 0.65789 D75 -1.52588 0.00028 0.00000 0.06485 0.06366 -1.46222 D76 2.72264 -0.00013 0.00000 0.05606 0.05494 2.77758 D77 -1.49640 -0.00002 0.00000 0.04670 0.04510 -1.45130 D78 2.65420 0.00013 0.00000 0.05785 0.05757 2.71177 D79 0.61954 -0.00027 0.00000 0.04906 0.04885 0.66839 D80 2.73619 0.00058 0.00000 0.05486 0.05279 2.78898 D81 0.60360 0.00073 0.00000 0.06601 0.06527 0.66887 D82 -1.43106 0.00033 0.00000 0.05722 0.05655 -1.37451 D83 -0.09836 0.00007 0.00000 -0.01878 -0.01705 -0.11540 D84 3.04375 -0.00003 0.00000 -0.01678 -0.01707 3.02668 D85 -0.01461 0.00092 0.00000 0.05658 0.05668 0.04207 D86 -3.14122 0.00056 0.00000 0.05727 0.05442 -3.08680 Item Value Threshold Converged? Maximum Force 0.018840 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.385482 0.001800 NO RMS Displacement 0.096972 0.001200 NO Predicted change in Energy=-1.319117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088943 1.286878 1.146550 2 1 0 -2.943255 1.232563 0.453047 3 6 0 -1.816746 2.472307 1.843773 4 1 0 -2.416558 3.375045 1.638171 5 6 0 -1.165052 0.166295 1.228678 6 1 0 -1.674971 -0.792718 0.923179 7 6 0 -0.730820 2.518898 2.711805 8 1 0 -0.382141 3.479176 3.124815 9 6 0 0.379231 1.796103 -0.171783 10 1 0 0.658842 2.580078 0.516450 11 6 0 0.024286 0.417298 0.160994 12 1 0 0.879838 -0.132000 0.651577 13 6 0 -0.631248 0.035161 2.659281 14 1 0 -1.479211 -0.276125 3.324005 15 1 0 0.139506 -0.778454 2.711929 16 6 0 -0.018763 1.315444 3.152563 17 1 0 1.051384 1.396034 2.803791 18 1 0 0.004503 1.303536 4.278637 19 6 0 -0.254199 -0.207191 -1.205198 20 6 0 0.458320 1.912763 -1.605185 21 8 0 0.731562 2.780973 -2.422653 22 8 0 -0.713340 -1.295725 -1.519368 23 8 0 0.097921 0.663517 -2.208919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101701 0.000000 3 C 1.401946 2.177178 0.000000 4 H 2.170130 2.504428 1.103169 0.000000 5 C 1.454657 2.213715 2.474013 3.468433 0.000000 6 H 2.132132 2.435432 3.395288 4.293182 1.128296 7 C 2.410892 3.413432 1.391003 2.174257 2.814776 8 H 3.410700 4.329540 2.170932 2.521866 3.896597 9 C 2.844151 3.427376 3.056474 3.685841 2.646200 10 H 3.101567 3.846417 2.811039 3.368727 3.108088 11 C 2.488619 3.091319 3.231749 4.109506 1.617861 12 H 3.327443 4.064172 3.933868 4.913142 2.145601 13 C 2.445410 3.412714 2.830219 3.922349 1.532569 14 H 2.748829 3.558365 3.139888 4.129370 2.164446 15 H 3.417893 4.318582 3.892051 4.993793 2.189625 16 C 2.882803 3.980818 2.506793 3.504962 2.517113 17 H 3.552467 4.637873 3.210323 4.159541 2.984264 18 H 3.767329 4.830057 3.257536 4.138206 3.458819 19 C 3.336053 3.471843 4.349424 5.058949 2.625433 20 C 3.801621 4.033573 4.169451 4.574118 3.703547 21 O 4.788192 4.916453 4.979111 5.172415 4.875029 22 O 3.958439 3.905788 5.169747 5.889575 3.145362 23 O 4.053409 4.081499 4.833424 5.336206 3.695863 6 7 8 9 10 6 H 0.000000 7 C 3.880387 0.000000 8 H 4.976714 1.101947 0.000000 9 C 3.481477 3.173283 3.778886 0.000000 10 H 4.121634 2.598940 2.948828 1.080029 0.000000 11 C 2.220932 3.390213 4.280714 1.462132 2.281804 12 H 2.652803 3.723711 4.555227 2.155484 2.724421 13 C 2.188330 2.486287 3.484252 3.483806 3.568285 14 H 2.463565 2.957538 3.917337 4.468609 4.539993 15 H 2.547971 3.410277 4.309292 3.873190 4.045933 16 C 3.486764 1.466149 2.194208 3.382412 3.001256 17 H 3.969930 2.108444 2.549026 3.076667 2.605375 18 H 4.298140 2.114891 2.492831 4.493248 4.026384 19 C 2.625152 4.796003 5.688118 2.341446 3.400969 20 C 4.273544 4.518612 5.053011 1.440314 2.233126 21 O 5.455022 5.345083 5.701072 2.482040 2.946859 22 O 2.672786 5.696883 6.669168 3.545292 4.587950 23 O 3.882500 5.323794 6.050381 2.347725 3.378680 11 12 13 14 15 11 C 0.000000 12 H 1.128880 0.000000 13 C 2.610975 2.518373 0.000000 14 H 3.570151 3.567598 1.121516 0.000000 15 H 2.819639 2.282771 1.121963 1.802003 0.000000 16 C 3.123780 3.026138 1.502528 2.166886 2.145604 17 H 2.999538 2.645060 2.168896 3.077443 2.359736 18 H 4.211982 3.997817 2.152967 2.368134 2.609115 19 C 1.527750 2.176994 3.890385 4.692450 3.978093 20 C 2.354610 3.074362 4.785208 5.730809 5.097230 21 O 3.572455 4.237722 5.934879 6.874405 6.275666 22 O 2.510410 2.933508 4.386240 5.008433 4.347274 23 O 2.383807 3.070289 4.962448 5.829539 5.127938 16 17 18 19 20 16 C 0.000000 17 H 1.128429 0.000000 18 H 1.126377 1.810991 0.000000 19 C 4.622113 4.510750 5.694003 0.000000 20 C 4.818772 4.478593 5.932661 2.271977 0.000000 21 O 5.813244 5.416277 6.900632 3.373877 1.223399 22 O 5.396997 5.389760 6.394397 1.222464 3.416803 23 O 5.402233 5.154894 6.519719 1.374619 1.433527 21 22 23 21 O 0.000000 22 O 4.418499 0.000000 23 O 2.220541 2.229855 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 1.187012 -0.166471 1.430577 2 1 0 0.698488 -0.362245 2.398441 3 6 0 1.924123 1.009774 1.234187 4 1 0 1.950268 1.775088 2.028286 5 6 0 0.946932 -1.069072 0.315365 6 1 0 0.665596 -2.096067 0.688438 7 6 0 2.529715 1.237455 0.002802 8 1 0 2.951201 2.225703 -0.242151 9 6 0 -0.586749 0.924566 -0.506587 10 1 0 0.098884 1.711113 -0.785360 11 6 0 -0.326527 -0.514204 -0.514033 12 1 0 -0.096866 -0.896107 -1.551229 13 6 0 2.202324 -1.162360 -0.558738 14 1 0 3.003132 -1.681820 0.030046 15 1 0 1.999066 -1.796184 -1.461929 16 6 0 2.675900 0.189571 -1.012167 17 1 0 2.108551 0.513625 -1.932198 18 1 0 3.761461 0.121300 -1.304778 19 6 0 -1.653487 -1.107810 -0.044107 20 6 0 -1.982302 1.133511 -0.218004 21 8 0 -2.746692 2.083240 -0.115888 22 8 0 -1.967760 -2.249984 0.257706 23 8 0 -2.615727 -0.128777 0.027765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3745470 0.6289253 0.5090765 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 454.0682624956 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.005694 0.014722 -0.003263 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) = -0.221237093439E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002574597 0.000630145 0.003572558 2 1 0.000902401 0.000423525 -0.000585625 3 6 0.014968495 -0.004976668 0.008274353 4 1 0.001118747 -0.000965683 0.000998540 5 6 -0.003638447 0.007888993 -0.005682297 6 1 0.005173934 0.000481328 -0.001387913 7 6 -0.020236957 0.007400152 -0.014967890 8 1 -0.001280379 0.000904293 0.000262107 9 6 0.007985635 -0.015358323 -0.003849032 10 1 0.000630087 -0.000620954 0.000306657 11 6 -0.001789760 0.004857905 0.014720890 12 1 -0.001611995 -0.000295959 -0.000029921 13 6 0.002740822 -0.009548244 -0.014122103 14 1 -0.000917580 0.000539145 -0.000154199 15 1 -0.000570639 -0.001116690 -0.001787185 16 6 0.004789629 0.004564532 0.005044535 17 1 0.000964584 0.000071503 -0.000634262 18 1 0.001535003 0.000439859 0.000980858 19 6 -0.002153384 -0.000096421 0.007412098 20 6 -0.006562923 0.004200465 0.008112466 21 8 0.002644761 0.004278840 -0.002673783 22 8 -0.000981045 -0.004461056 -0.000496054 23 8 -0.001136393 0.000759312 -0.003314798 ------------------------------------------------------------------- Cartesian Forces: Max 0.020236957 RMS 0.005849961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015957070 RMS 0.002896888 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 --- -0.06624 -0.00299 0.00303 0.00525 0.00723 Eigenvalues --- 0.00986 0.01077 0.01446 0.01659 0.02003 Eigenvalues --- 0.02066 0.02215 0.02627 0.02644 0.02911 Eigenvalues --- 0.03019 0.03201 0.03550 0.03612 0.03750 Eigenvalues --- 0.03800 0.04128 0.04246 0.04621 0.05098 Eigenvalues --- 0.06035 0.06155 0.06404 0.06551 0.07294 Eigenvalues --- 0.07837 0.08601 0.09065 0.09637 0.09955 Eigenvalues --- 0.10595 0.12429 0.13716 0.14624 0.17650 Eigenvalues --- 0.20818 0.22802 0.24660 0.29897 0.32262 Eigenvalues --- 0.34539 0.35719 0.37567 0.38718 0.39777 Eigenvalues --- 0.39930 0.40021 0.40458 0.40562 0.41507 Eigenvalues --- 0.42168 0.42567 0.43916 0.45613 0.55921 Eigenvalues --- 0.62529 0.93431 0.95109 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.55255 -0.54916 0.23452 0.19827 0.19582 D23 D24 D17 D36 D18 1 0.11530 0.11127 0.10542 0.10412 0.10138 RFO step: Lambda0=1.394339810D-03 Lambda=-1.28677303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.05886088 RMS(Int)= 0.00741883 Iteration 2 RMS(Cart)= 0.00640569 RMS(Int)= 0.00344682 Iteration 3 RMS(Cart)= 0.00014636 RMS(Int)= 0.00344603 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00344603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08191 -0.00035 0.00000 0.00121 0.00121 2.08312 R2 2.64929 -0.00048 0.00000 0.00089 -0.00181 2.64748 R3 2.74890 -0.00110 0.00000 -0.05168 -0.05258 2.69632 R4 2.08469 -0.00158 0.00000 0.00094 0.00094 2.08562 R5 2.62861 -0.01596 0.00000 -0.06283 -0.06470 2.56392 R6 2.13217 -0.00237 0.00000 -0.00039 -0.00039 2.13178 R7 3.05732 -0.01388 0.00000 0.04686 0.04437 3.10168 R8 2.89614 -0.00973 0.00000 -0.03349 -0.03625 2.85989 R9 2.08238 0.00048 0.00000 0.00097 0.00097 2.08335 R10 5.99664 -0.00338 0.00000 0.11627 0.12251 6.11914 R11 2.77062 0.00492 0.00000 0.04505 0.04249 2.81311 R12 2.04096 -0.00009 0.00000 -0.00314 -0.00314 2.03782 R13 2.76303 -0.00602 0.00000 -0.02694 -0.01473 2.74830 R14 2.72180 -0.00466 0.00000 -0.00244 0.00341 2.72521 R15 2.13327 -0.00109 0.00000 -0.00348 -0.00348 2.12979 R16 2.88703 -0.00266 0.00000 -0.00308 -0.00462 2.88241 R17 2.11936 0.00045 0.00000 0.00081 0.00081 2.12017 R18 2.12020 0.00033 0.00000 -0.00122 -0.00122 2.11898 R19 2.83937 0.00694 0.00000 0.02779 0.02319 2.86255 R20 2.13242 0.00112 0.00000 0.00093 0.00093 2.13335 R21 2.12854 0.00101 0.00000 -0.00353 -0.00353 2.12501 R22 2.31012 0.00447 0.00000 0.00217 0.00217 2.31230 R23 2.59765 0.00411 0.00000 -0.00242 -0.01101 2.58664 R24 2.31189 0.00541 0.00000 0.00375 0.00375 2.31564 R25 2.70897 0.00269 0.00000 0.01721 0.01330 2.72227 A1 2.10053 0.00058 0.00000 -0.01725 -0.01637 2.08416 A2 2.08296 0.00077 0.00000 -0.00146 -0.00075 2.08221 A3 2.09437 -0.00148 0.00000 0.01632 0.01451 2.10887 A4 2.08711 -0.00141 0.00000 -0.00804 -0.00652 2.08059 A5 2.08316 0.00443 0.00000 0.00983 0.00681 2.08997 A6 2.10990 -0.00304 0.00000 -0.00114 0.00037 2.11027 A7 1.93097 0.00135 0.00000 0.00092 0.00026 1.93123 A8 1.88612 0.00366 0.00000 0.05760 0.05724 1.94336 A9 1.91754 0.00112 0.00000 0.03166 0.03547 1.95301 A10 1.86024 -0.00171 0.00000 -0.02269 -0.02294 1.83729 A11 1.91498 -0.00003 0.00000 0.01015 0.00676 1.92175 A12 1.95331 -0.00441 0.00000 -0.07895 -0.08035 1.87296 A13 2.10610 0.00077 0.00000 0.03249 0.02980 2.13590 A14 1.26442 0.00217 0.00000 0.05125 0.05138 1.31580 A15 2.14035 -0.00042 0.00000 -0.01313 -0.01021 2.13014 A16 2.01350 0.00215 0.00000 0.04812 0.04389 2.05740 A17 2.03639 -0.00032 0.00000 -0.01914 -0.01942 2.01697 A18 1.48702 -0.00526 0.00000 -0.10311 -0.10101 1.38601 A19 0.85815 0.00202 0.00000 0.01144 0.01851 0.87667 A20 1.49378 -0.00138 0.00000 -0.00536 -0.01404 1.47974 A21 2.70243 -0.00495 0.00000 -0.13702 -0.14069 2.56173 A22 2.21721 0.00040 0.00000 0.02504 0.02173 2.23895 A23 2.16659 -0.00329 0.00000 -0.00158 0.00202 2.16861 A24 1.89253 0.00336 0.00000 -0.00103 -0.01978 1.87275 A25 2.06572 0.00316 0.00000 0.01404 0.01731 2.08303 A26 1.76691 0.00044 0.00000 0.03588 0.03716 1.80407 A27 1.97439 -0.00548 0.00000 -0.07802 -0.08824 1.88615 A28 1.95388 0.00026 0.00000 -0.00112 -0.00460 1.94928 A29 1.79896 0.00085 0.00000 0.01731 0.02442 1.82338 A30 1.90484 0.00059 0.00000 0.01026 0.01062 1.91546 A31 1.88985 -0.00035 0.00000 0.00562 0.00545 1.89530 A32 1.92317 -0.00136 0.00000 0.00827 0.01006 1.93323 A33 1.95577 0.00016 0.00000 -0.02113 -0.02404 1.93173 A34 1.86536 0.00034 0.00000 0.00043 -0.00003 1.86532 A35 1.92850 -0.00113 0.00000 -0.00649 -0.00453 1.92397 A36 1.89913 0.00232 0.00000 0.01422 0.01401 1.91314 A37 1.98531 -0.00240 0.00000 0.01054 0.00950 1.99481 A38 1.88498 0.00026 0.00000 -0.01874 -0.01919 1.86580 A39 1.89574 0.00114 0.00000 0.01253 0.01359 1.90933 A40 1.92406 0.00030 0.00000 -0.00666 -0.00595 1.91811 A41 1.90458 0.00149 0.00000 -0.00356 -0.00383 1.90075 A42 1.86519 -0.00071 0.00000 0.00594 0.00587 1.87106 A43 2.29463 -0.00026 0.00000 0.00399 0.00368 2.29832 A44 1.92554 -0.00105 0.00000 -0.00560 -0.00506 1.92048 A45 2.06301 0.00132 0.00000 0.00162 0.00133 2.06434 A46 2.39607 -0.00073 0.00000 -0.00964 -0.01569 2.38038 A47 1.91213 -0.00135 0.00000 -0.00040 0.01166 1.92379 A48 1.97488 0.00207 0.00000 0.01015 0.00412 1.97901 A49 1.88480 -0.00165 0.00000 -0.00351 -0.00606 1.87875 D1 -0.07993 0.00093 0.00000 0.03168 0.03149 -0.04844 D2 -3.13892 0.00130 0.00000 0.02281 0.02192 -3.11700 D3 2.95028 -0.00038 0.00000 0.00664 0.00687 2.95715 D4 -0.10871 -0.00001 0.00000 -0.00224 -0.00270 -0.11141 D5 -0.44724 0.00032 0.00000 -0.01481 -0.01548 -0.46272 D6 1.58323 0.00114 0.00000 -0.00806 -0.00899 1.57424 D7 -2.56426 -0.00127 0.00000 -0.04902 -0.04860 -2.61287 D8 2.80462 0.00163 0.00000 0.01101 0.01011 2.81473 D9 -1.44810 0.00245 0.00000 0.01775 0.01660 -1.43150 D10 0.68759 0.00004 0.00000 -0.02320 -0.02301 0.66458 D11 2.94086 0.00038 0.00000 0.05011 0.05086 2.99173 D12 1.02869 -0.00316 0.00000 -0.02858 -0.02685 1.00185 D13 -0.23030 0.00179 0.00000 0.05909 0.05895 -0.17135 D14 -0.11702 0.00067 0.00000 0.04144 0.04146 -0.07556 D15 -2.02919 -0.00287 0.00000 -0.03725 -0.03626 -2.06544 D16 2.99500 0.00208 0.00000 0.05042 0.04954 3.04454 D17 0.50446 -0.00332 0.00000 0.02060 0.02167 0.52613 D18 2.64602 -0.00082 0.00000 0.05494 0.05658 2.70260 D19 -1.60149 -0.00227 0.00000 0.05362 0.05043 -1.55106 D20 2.58042 -0.00075 0.00000 0.03948 0.03918 2.61960 D21 -1.56120 0.00175 0.00000 0.07382 0.07409 -1.48711 D22 0.47447 0.00031 0.00000 0.07250 0.06794 0.54242 D23 -1.60915 -0.00441 0.00000 -0.00799 -0.00747 -1.61662 D24 0.53241 -0.00191 0.00000 0.02634 0.02745 0.55985 D25 2.56808 -0.00335 0.00000 0.02503 0.02130 2.58938 D26 1.18078 0.00021 0.00000 0.02171 0.02148 1.20226 D27 -3.06793 -0.00034 0.00000 0.03004 0.03029 -3.03764 D28 -0.95063 0.00178 0.00000 0.03962 0.03870 -0.91192 D29 -0.94581 -0.00217 0.00000 -0.00648 -0.00744 -0.95324 D30 1.08867 -0.00273 0.00000 0.00185 0.00138 1.09004 D31 -3.07721 -0.00061 0.00000 0.01144 0.00979 -3.06742 D32 -3.00706 0.00271 0.00000 0.06422 0.06290 -2.94417 D33 -0.97259 0.00215 0.00000 0.07255 0.07172 -0.90088 D34 1.14471 0.00427 0.00000 0.08213 0.08013 1.22484 D35 2.20401 0.00299 0.00000 0.02603 0.02610 2.23011 D36 -1.46299 0.00308 0.00000 0.06998 0.06805 -1.39494 D37 0.72855 0.00172 0.00000 -0.14214 -0.13503 0.59351 D38 0.17525 0.00158 0.00000 -0.02351 -0.02593 0.14933 D39 2.79143 0.00167 0.00000 0.02044 0.01603 2.80747 D40 -1.30021 0.00031 0.00000 -0.19168 -0.18706 -1.48727 D41 -1.87218 0.00419 0.00000 0.04118 0.04165 -1.83053 D42 0.74401 0.00428 0.00000 0.08514 0.08360 0.82761 D43 2.93555 0.00292 0.00000 -0.12698 -0.11948 2.81606 D44 -0.07201 -0.00007 0.00000 -0.05974 -0.05956 -0.13157 D45 2.06972 -0.00111 0.00000 -0.07493 -0.07487 1.99485 D46 -2.19661 -0.00120 0.00000 -0.07131 -0.07121 -2.26782 D47 3.04113 0.00130 0.00000 -0.05028 -0.05122 2.98991 D48 -1.10034 0.00026 0.00000 -0.06547 -0.06653 -1.16686 D49 0.91652 0.00017 0.00000 -0.06185 -0.06286 0.85366 D50 -1.21687 0.00095 0.00000 -0.05227 -0.05231 -1.26918 D51 0.92485 -0.00008 0.00000 -0.06746 -0.06762 0.85723 D52 2.94171 -0.00018 0.00000 -0.06385 -0.06395 2.87775 D53 0.46316 0.00067 0.00000 -0.04046 -0.04017 0.42299 D54 -1.58140 -0.00244 0.00000 -0.09824 -0.10042 -1.68182 D55 2.65696 -0.00374 0.00000 -0.11968 -0.12496 2.53201 D56 0.95860 0.00169 0.00000 -0.06588 -0.06307 0.89553 D57 -1.08596 -0.00141 0.00000 -0.12366 -0.12332 -1.20928 D58 -3.13078 -0.00271 0.00000 -0.14510 -0.14786 3.00455 D59 -2.30526 0.00561 0.00000 0.13299 0.13883 -2.16643 D60 1.93337 0.00251 0.00000 0.07520 0.07858 2.01195 D61 -0.11146 0.00120 0.00000 0.05377 0.05405 -0.05741 D62 1.05869 0.00171 0.00000 0.20912 0.20207 1.26076 D63 -2.06566 0.00184 0.00000 0.19929 0.19038 -1.87528 D64 -0.08457 0.00252 0.00000 0.15448 0.15667 0.07210 D65 3.07426 0.00265 0.00000 0.14466 0.14498 -3.06394 D66 -3.10826 -0.00156 0.00000 -0.03958 -0.03685 3.13807 D67 0.05057 -0.00143 0.00000 -0.04940 -0.04853 0.00204 D68 -0.74882 0.00055 0.00000 -0.05071 -0.04780 -0.79662 D69 2.39336 0.00005 0.00000 -0.06249 -0.05947 2.33388 D70 -3.00034 -0.00054 0.00000 -0.03092 -0.03154 -3.03189 D71 0.14183 -0.00103 0.00000 -0.04270 -0.04322 0.09861 D72 1.20366 -0.00156 0.00000 -0.04346 -0.04459 1.15907 D73 -1.93735 -0.00205 0.00000 -0.05524 -0.05626 -1.99361 D74 0.65789 -0.00123 0.00000 0.00136 0.00013 0.65803 D75 -1.46222 -0.00011 0.00000 0.02323 0.02280 -1.43942 D76 2.77758 -0.00030 0.00000 0.02198 0.02136 2.79895 D77 -1.45130 -0.00010 0.00000 0.01302 0.01220 -1.43910 D78 2.71177 0.00102 0.00000 0.03490 0.03487 2.74664 D79 0.66839 0.00083 0.00000 0.03364 0.03343 0.70182 D80 2.78898 -0.00124 0.00000 0.00778 0.00653 2.79551 D81 0.66887 -0.00012 0.00000 0.02966 0.02919 0.69806 D82 -1.37451 -0.00031 0.00000 0.02840 0.02776 -1.34676 D83 -0.11540 0.00027 0.00000 0.01586 0.01711 -0.09830 D84 3.02668 -0.00015 0.00000 0.00584 0.00721 3.03389 D85 0.04207 0.00080 0.00000 0.02090 0.01952 0.06159 D86 -3.08680 0.00091 0.00000 0.01384 0.01097 -3.07583 Item Value Threshold Converged? Maximum Force 0.015957 0.000450 NO RMS Force 0.002897 0.000300 NO Maximum Displacement 0.285978 0.001800 NO RMS Displacement 0.061642 0.001200 NO Predicted change in Energy=-8.808990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094090 1.287698 1.144722 2 1 0 -2.929880 1.243965 0.427297 3 6 0 -1.852858 2.474816 1.848515 4 1 0 -2.475737 3.361417 1.638669 5 6 0 -1.179908 0.194740 1.219306 6 1 0 -1.677103 -0.762968 0.890408 7 6 0 -0.808592 2.545228 2.711859 8 1 0 -0.494396 3.491411 3.182433 9 6 0 0.530564 1.747844 -0.126486 10 1 0 0.779136 2.547280 0.553215 11 6 0 0.083140 0.401103 0.191630 12 1 0 0.904590 -0.210339 0.662343 13 6 0 -0.606690 0.032245 2.610476 14 1 0 -1.424231 -0.314948 3.295927 15 1 0 0.187125 -0.759614 2.623392 16 6 0 -0.027492 1.341045 3.106643 17 1 0 1.016155 1.478544 2.698777 18 1 0 0.055990 1.300935 4.227331 19 6 0 -0.300221 -0.201528 -1.156119 20 6 0 0.488659 1.885963 -1.561361 21 8 0 0.740092 2.766509 -2.375602 22 8 0 -0.827898 -1.265325 -1.451288 23 8 0 0.023792 0.663834 -2.165949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102341 0.000000 3 C 1.400987 2.166756 0.000000 4 H 2.165628 2.481385 1.103664 0.000000 5 C 1.426832 2.188733 2.459169 3.447156 0.000000 6 H 2.108030 2.410747 3.381140 4.267115 1.128088 7 C 2.385331 3.378220 1.356765 2.144125 2.808983 8 H 3.401122 4.309683 2.158291 2.515117 3.897670 9 C 2.952374 3.540514 3.179593 3.841515 2.673761 10 H 3.192468 3.933355 2.934355 3.526362 3.133045 11 C 2.536684 3.137554 3.285368 4.171958 1.641339 12 H 3.386575 4.107726 4.027478 5.013708 2.195320 13 C 2.436587 3.410535 2.845993 3.939687 1.513386 14 H 2.764935 3.595306 3.171988 4.167472 2.152169 15 H 3.403218 4.307305 3.901731 5.004339 2.179685 16 C 2.850054 3.951224 2.490037 3.497249 2.490807 17 H 3.482116 4.559149 3.153845 4.106379 2.942733 18 H 3.758390 4.833106 3.268098 4.166101 3.435014 19 C 3.275611 3.392898 4.312924 5.023772 2.563887 20 C 3.788325 4.006661 4.178122 4.604868 3.657384 21 O 4.755224 4.862415 4.965041 5.177822 4.819104 22 O 3.854924 3.774116 5.091944 5.802582 3.063947 23 O 3.979344 3.973117 4.787211 5.291476 3.623382 6 7 8 9 10 6 H 0.000000 7 C 3.875069 0.000000 8 H 4.975130 1.102461 0.000000 9 C 3.494573 3.238111 3.878081 0.000000 10 H 4.135765 2.679669 3.070187 1.078369 0.000000 11 C 2.223018 3.426954 4.339176 1.454337 2.285001 12 H 2.650010 3.837794 4.691585 2.143975 2.762628 13 C 2.176415 2.523119 3.507930 3.424557 3.532455 14 H 2.459917 2.983413 3.919928 4.448510 4.535376 15 H 2.545307 3.452718 4.341452 3.737261 3.946094 16 C 3.472721 1.488633 2.201775 3.306060 2.936944 17 H 3.943122 2.113691 2.562678 2.879311 2.408695 18 H 4.289331 2.142994 2.488558 4.402348 3.946573 19 C 2.529681 4.771201 5.700748 2.355928 3.412152 20 C 4.209339 4.514189 5.103670 1.442117 2.234536 21 O 5.382087 5.322560 5.739442 2.477923 2.937270 22 O 2.541072 5.643800 6.648994 3.560857 4.597450 23 O 3.777582 5.293914 6.071976 2.364594 3.392900 11 12 13 14 15 11 C 0.000000 12 H 1.127037 0.000000 13 C 2.542192 2.477506 0.000000 14 H 3.524423 3.517117 1.121944 0.000000 15 H 2.696579 2.159206 1.121316 1.801804 0.000000 16 C 3.064805 3.041409 1.514797 2.174631 2.166186 17 H 2.883952 2.647987 2.175593 3.086856 2.387954 18 H 4.134890 3.963989 2.159383 2.381101 2.614513 19 C 1.525306 2.181388 3.786266 4.593144 3.851450 20 C 2.332859 3.084209 4.694709 5.665369 4.960056 21 O 3.552100 4.256501 5.843886 6.807783 6.142415 22 O 2.511205 2.929496 4.269724 4.877999 4.229542 23 O 2.372916 3.088564 4.859079 5.734708 4.999067 16 17 18 19 20 16 C 0.000000 17 H 1.128919 0.000000 18 H 1.124509 1.813819 0.000000 19 C 4.541481 4.406326 5.600518 0.000000 20 C 4.727960 4.311962 5.834245 2.268076 0.000000 21 O 5.716305 5.242555 6.798134 3.373223 1.225385 22 O 5.311172 5.305882 6.293938 1.223615 3.417024 23 O 5.316152 5.031312 6.425026 1.368793 1.440565 21 22 23 21 O 0.000000 22 O 4.423645 0.000000 23 O 2.231207 2.226605 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 1.175871 -0.213435 1.418851 2 1 0 0.664990 -0.416506 2.374318 3 6 0 1.934384 0.956145 1.279195 4 1 0 1.970001 1.677813 2.113463 5 6 0 0.920783 -1.057828 0.297342 6 1 0 0.608280 -2.087109 0.637202 7 6 0 2.542474 1.226980 0.096956 8 1 0 3.032079 2.193401 -0.107342 9 6 0 -0.595139 0.931882 -0.647132 10 1 0 0.095404 1.728782 -0.872926 11 6 0 -0.335743 -0.498299 -0.598238 12 1 0 -0.133096 -0.920082 -1.623541 13 6 0 2.120115 -1.154809 -0.620555 14 1 0 2.929352 -1.725154 -0.092730 15 1 0 1.865863 -1.732795 -1.547182 16 6 0 2.614979 0.225191 -1.001765 17 1 0 2.000203 0.631140 -1.857169 18 1 0 3.676463 0.144401 -1.364041 19 6 0 -1.620700 -1.099834 -0.038241 20 6 0 -1.959237 1.134994 -0.225608 21 8 0 -2.706377 2.093741 -0.070190 22 8 0 -1.905452 -2.241114 0.298846 23 8 0 -2.575203 -0.127603 0.093235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3614881 0.6421640 0.5218772 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 455.4473092774 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008450 -0.002871 0.001764 Ang= -1.04 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) = -0.251923747218E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010352147 0.006689241 -0.010450944 2 1 -0.000772447 -0.000219961 -0.000345994 3 6 -0.008536247 0.004134195 -0.006061422 4 1 -0.000491066 -0.000463015 0.000297147 5 6 0.008920693 -0.009462340 -0.006987826 6 1 0.004218858 -0.001048034 -0.002180593 7 6 0.015051272 -0.006792826 0.013090251 8 1 -0.001352063 0.000568107 -0.000414391 9 6 -0.008975542 -0.017939786 -0.006384295 10 1 0.004032053 -0.000940530 0.001467197 11 6 -0.002521503 0.002669665 0.010835383 12 1 -0.004779968 -0.000598816 0.002626801 13 6 0.003692152 0.001993690 0.003175924 14 1 -0.000407808 0.000351557 0.000790538 15 1 0.000051214 -0.000165043 -0.000519868 16 6 0.000127734 0.008105203 0.002511268 17 1 0.000264365 -0.000668735 -0.000132079 18 1 0.000538380 0.001402735 -0.000008766 19 6 0.000309067 -0.003154996 0.005814946 20 6 -0.001769427 0.009019386 -0.001656733 21 8 0.000825766 -0.001583850 0.000002230 22 8 -0.000464902 -0.003113426 0.000069122 23 8 0.002391567 0.011217578 -0.005537895 ------------------------------------------------------------------- Cartesian Forces: Max 0.017939786 RMS 0.005530784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014568649 RMS 0.002596042 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06442 -0.00230 0.00341 0.00533 0.00853 Eigenvalues --- 0.01002 0.01127 0.01454 0.01680 0.01959 Eigenvalues --- 0.02122 0.02292 0.02592 0.02642 0.02860 Eigenvalues --- 0.02949 0.03142 0.03547 0.03598 0.03729 Eigenvalues --- 0.03811 0.04117 0.04253 0.04442 0.05213 Eigenvalues --- 0.06014 0.06102 0.06414 0.06621 0.07230 Eigenvalues --- 0.07787 0.08397 0.08923 0.09661 0.09965 Eigenvalues --- 0.10619 0.12405 0.13690 0.14582 0.17597 Eigenvalues --- 0.21181 0.22674 0.24735 0.30048 0.32270 Eigenvalues --- 0.34596 0.35763 0.37782 0.38760 0.39777 Eigenvalues --- 0.39929 0.40019 0.40453 0.40558 0.41561 Eigenvalues --- 0.42208 0.42667 0.43945 0.45671 0.56190 Eigenvalues --- 0.62272 0.93448 0.95106 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.54573 -0.53649 0.24045 0.20351 0.19137 D36 D24 D23 D18 D17 1 0.11531 0.11477 0.11235 0.11192 0.10949 RFO step: Lambda0=1.270982780D-03 Lambda=-8.74819426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.04645537 RMS(Int)= 0.00286469 Iteration 2 RMS(Cart)= 0.00383703 RMS(Int)= 0.00066514 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00066512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08312 0.00082 0.00000 -0.00115 -0.00115 2.08197 R2 2.64748 0.00372 0.00000 0.00995 0.01021 2.65770 R3 2.69632 0.01252 0.00000 0.03987 0.03994 2.73626 R4 2.08562 -0.00015 0.00000 -0.00060 -0.00060 2.08502 R5 2.56392 0.01457 0.00000 0.02171 0.02186 2.58578 R6 2.13178 -0.00033 0.00000 -0.00283 -0.00283 2.12895 R7 3.10168 -0.01187 0.00000 0.02436 0.02476 3.12644 R8 2.85989 0.00668 0.00000 0.01013 0.00973 2.86962 R9 2.08335 -0.00007 0.00000 0.00229 0.00229 2.08564 R10 6.11914 0.00163 0.00000 0.23274 0.23298 6.35212 R11 2.81311 -0.00663 0.00000 -0.05262 -0.05300 2.76011 R12 2.03782 0.00116 0.00000 0.00129 0.00129 2.03911 R13 2.74830 -0.00285 0.00000 -0.01642 -0.01421 2.73408 R14 2.72521 0.00129 0.00000 0.00121 0.00246 2.72767 R15 2.12979 -0.00206 0.00000 -0.00781 -0.00781 2.12198 R16 2.88241 0.00036 0.00000 0.01405 0.01345 2.89586 R17 2.12017 0.00067 0.00000 0.00022 0.00022 2.12038 R18 2.11898 0.00015 0.00000 0.00091 0.00091 2.11989 R19 2.86255 0.00179 0.00000 -0.00842 -0.01001 2.85254 R20 2.13335 0.00021 0.00000 0.00363 0.00363 2.13698 R21 2.12501 -0.00002 0.00000 0.00031 0.00031 2.12533 R22 2.31230 0.00289 0.00000 0.00037 0.00037 2.31266 R23 2.58664 0.00998 0.00000 0.02103 0.01949 2.60613 R24 2.31564 -0.00097 0.00000 0.00016 0.00016 2.31581 R25 2.72227 -0.00429 0.00000 -0.01504 -0.01543 2.70685 A1 2.08416 0.00245 0.00000 0.01405 0.01431 2.09847 A2 2.08221 0.00219 0.00000 0.00877 0.00916 2.09137 A3 2.10887 -0.00458 0.00000 -0.02077 -0.02156 2.08732 A4 2.08059 -0.00013 0.00000 -0.00410 -0.00380 2.07680 A5 2.08997 -0.00048 0.00000 0.01047 0.00985 2.09982 A6 2.11027 0.00059 0.00000 -0.00584 -0.00558 2.10469 A7 1.93123 0.00017 0.00000 0.02952 0.02956 1.96079 A8 1.94336 -0.00062 0.00000 -0.01321 -0.01431 1.92905 A9 1.95301 0.00104 0.00000 0.00215 0.00205 1.95506 A10 1.83729 -0.00155 0.00000 -0.04919 -0.04894 1.78835 A11 1.92175 0.00149 0.00000 -0.00358 -0.00404 1.91771 A12 1.87296 -0.00068 0.00000 0.03125 0.03247 1.90543 A13 2.13590 -0.00116 0.00000 -0.02655 -0.02569 2.11021 A14 1.31580 -0.00105 0.00000 -0.02389 -0.02306 1.29274 A15 2.13014 0.00296 0.00000 0.02037 0.01945 2.14959 A16 2.05740 0.00141 0.00000 0.05328 0.05330 2.11070 A17 2.01697 -0.00179 0.00000 0.00656 0.00642 2.02339 A18 1.38601 0.00051 0.00000 -0.03223 -0.03148 1.35453 A19 0.87667 -0.00001 0.00000 -0.00056 -0.00011 0.87656 A20 1.47974 -0.00158 0.00000 -0.01528 -0.01698 1.46276 A21 2.56173 -0.00130 0.00000 -0.09346 -0.09298 2.46875 A22 2.23895 -0.00191 0.00000 -0.00991 -0.01127 2.22768 A23 2.16861 -0.00171 0.00000 -0.01617 -0.01747 2.15114 A24 1.87275 0.00358 0.00000 0.01767 0.01410 1.88685 A25 2.08303 0.00345 0.00000 0.00137 0.00171 2.08474 A26 1.80407 -0.00140 0.00000 -0.04055 -0.04020 1.76387 A27 1.88615 -0.00226 0.00000 -0.00153 -0.00270 1.88345 A28 1.94928 -0.00011 0.00000 0.03680 0.03667 1.98595 A29 1.82338 -0.00134 0.00000 -0.01210 -0.01156 1.81182 A30 1.91546 0.00169 0.00000 0.01859 0.01823 1.93369 A31 1.89530 -0.00026 0.00000 0.00325 0.00356 1.89886 A32 1.93323 -0.00060 0.00000 -0.01684 -0.01665 1.91658 A33 1.93173 0.00142 0.00000 0.01827 0.01752 1.94925 A34 1.86532 0.00040 0.00000 0.00549 0.00536 1.87069 A35 1.92397 -0.00012 0.00000 -0.01023 -0.01018 1.91379 A36 1.91314 -0.00087 0.00000 -0.00061 -0.00018 1.91296 A37 1.99481 0.00035 0.00000 -0.01865 -0.01904 1.97577 A38 1.86580 0.00028 0.00000 0.01524 0.01520 1.88099 A39 1.90933 -0.00083 0.00000 0.00995 0.01004 1.91937 A40 1.91811 -0.00119 0.00000 -0.01411 -0.01421 1.90390 A41 1.90075 0.00146 0.00000 0.01487 0.01536 1.91611 A42 1.87106 -0.00014 0.00000 -0.00697 -0.00707 1.86399 A43 2.29832 -0.00062 0.00000 -0.00728 -0.00688 2.29144 A44 1.92048 -0.00075 0.00000 0.00708 0.00627 1.92675 A45 2.06434 0.00136 0.00000 0.00016 0.00056 2.06490 A46 2.38038 0.00112 0.00000 -0.00449 -0.00568 2.37470 A47 1.92379 -0.00048 0.00000 0.00095 0.00273 1.92652 A48 1.97901 -0.00063 0.00000 0.00370 0.00250 1.98150 A49 1.87875 -0.00082 0.00000 -0.00549 -0.00651 1.87223 D1 -0.04844 -0.00045 0.00000 0.01913 0.01947 -0.02898 D2 -3.11700 -0.00019 0.00000 0.01124 0.01182 -3.10518 D3 2.95715 0.00024 0.00000 0.03740 0.03754 2.99469 D4 -0.11141 0.00050 0.00000 0.02951 0.02990 -0.08151 D5 -0.46272 0.00154 0.00000 -0.02866 -0.02815 -0.49087 D6 1.57424 -0.00066 0.00000 -0.07926 -0.07942 1.49482 D7 -2.61287 -0.00125 0.00000 -0.04702 -0.04648 -2.65935 D8 2.81473 0.00083 0.00000 -0.04732 -0.04656 2.76817 D9 -1.43150 -0.00137 0.00000 -0.09793 -0.09783 -1.52933 D10 0.66458 -0.00196 0.00000 -0.06568 -0.06490 0.59968 D11 2.99173 -0.00063 0.00000 0.01946 0.01960 3.01133 D12 1.00185 -0.00170 0.00000 -0.02990 -0.03051 0.97134 D13 -0.17135 0.00009 0.00000 0.04195 0.04213 -0.12923 D14 -0.07556 -0.00033 0.00000 0.01134 0.01174 -0.06382 D15 -2.06544 -0.00140 0.00000 -0.03802 -0.03837 -2.10381 D16 3.04454 0.00038 0.00000 0.03383 0.03427 3.07881 D17 0.52613 0.00146 0.00000 0.05672 0.05603 0.58215 D18 2.70260 0.00246 0.00000 0.07229 0.07191 2.77450 D19 -1.55106 0.00275 0.00000 0.07322 0.07248 -1.47858 D20 2.61960 0.00038 0.00000 0.05514 0.05524 2.67484 D21 -1.48711 0.00139 0.00000 0.07071 0.07112 -1.41599 D22 0.54242 0.00167 0.00000 0.07164 0.07169 0.61411 D23 -1.61662 0.00101 0.00000 0.04148 0.04083 -1.57579 D24 0.55985 0.00201 0.00000 0.05704 0.05671 0.61656 D25 2.58938 0.00230 0.00000 0.05797 0.05728 2.64666 D26 1.20226 0.00040 0.00000 0.00775 0.00781 1.21007 D27 -3.03764 0.00039 0.00000 0.00673 0.00691 -3.03073 D28 -0.91192 -0.00015 0.00000 0.00695 0.00710 -0.90482 D29 -0.95324 -0.00162 0.00000 -0.02919 -0.02899 -0.98223 D30 1.09004 -0.00164 0.00000 -0.03021 -0.02989 1.06015 D31 -3.06742 -0.00218 0.00000 -0.02998 -0.02970 -3.09712 D32 -2.94417 -0.00018 0.00000 0.01371 0.01352 -2.93065 D33 -0.90088 -0.00019 0.00000 0.01269 0.01262 -0.88826 D34 1.22484 -0.00074 0.00000 0.01291 0.01281 1.23765 D35 2.23011 -0.00115 0.00000 -0.01027 -0.01057 2.21954 D36 -1.39494 -0.00225 0.00000 -0.00113 -0.00163 -1.39657 D37 0.59351 0.00127 0.00000 -0.04618 -0.04506 0.54845 D38 0.14933 0.00064 0.00000 0.03091 0.03079 0.18012 D39 2.80747 -0.00046 0.00000 0.04005 0.03973 2.84719 D40 -1.48727 0.00307 0.00000 -0.00500 -0.00370 -1.49097 D41 -1.83053 0.00238 0.00000 0.03809 0.03889 -1.79164 D42 0.82761 0.00129 0.00000 0.04724 0.04783 0.87544 D43 2.81606 0.00481 0.00000 0.00218 0.00440 2.82046 D44 -0.13157 0.00003 0.00000 -0.07702 -0.07704 -0.20861 D45 1.99485 -0.00105 0.00000 -0.09586 -0.09632 1.89852 D46 -2.26782 -0.00149 0.00000 -0.09082 -0.09111 -2.35893 D47 2.98991 0.00070 0.00000 -0.05637 -0.05594 2.93397 D48 -1.16686 -0.00038 0.00000 -0.07522 -0.07522 -1.24208 D49 0.85366 -0.00082 0.00000 -0.07017 -0.07001 0.78365 D50 -1.26918 0.00244 0.00000 -0.01134 -0.01040 -1.27958 D51 0.85723 0.00136 0.00000 -0.03018 -0.02968 0.82755 D52 2.87775 0.00093 0.00000 -0.02514 -0.02447 2.85328 D53 0.42299 0.00257 0.00000 -0.03734 -0.03704 0.38594 D54 -1.68182 0.00188 0.00000 -0.01453 -0.01469 -1.69651 D55 2.53201 0.00072 0.00000 -0.04827 -0.04878 2.48323 D56 0.89553 0.00287 0.00000 -0.05048 -0.05016 0.84537 D57 -1.20928 0.00218 0.00000 -0.02767 -0.02781 -1.23709 D58 3.00455 0.00102 0.00000 -0.06141 -0.06190 2.94265 D59 -2.16643 0.00352 0.00000 0.06629 0.06723 -2.09920 D60 2.01195 0.00283 0.00000 0.08910 0.08958 2.10153 D61 -0.05741 0.00167 0.00000 0.05536 0.05549 -0.00192 D62 1.26076 -0.00118 0.00000 0.09795 0.09779 1.35855 D63 -1.87528 -0.00297 0.00000 0.05652 0.05623 -1.81905 D64 0.07210 0.00134 0.00000 0.13240 0.13245 0.20455 D65 -3.06394 -0.00045 0.00000 0.09097 0.09089 -2.97305 D66 3.13807 0.00070 0.00000 0.02179 0.02163 -3.12348 D67 0.00204 -0.00110 0.00000 -0.01964 -0.01993 -0.01790 D68 -0.79662 0.00094 0.00000 -0.07894 -0.07866 -0.87527 D69 2.33388 -0.00012 0.00000 -0.08347 -0.08319 2.25070 D70 -3.03189 -0.00107 0.00000 -0.07224 -0.07213 -3.10402 D71 0.09861 -0.00212 0.00000 -0.07676 -0.07667 0.02195 D72 1.15907 -0.00104 0.00000 -0.11807 -0.11829 1.04079 D73 -1.99361 -0.00209 0.00000 -0.12259 -0.12282 -2.11643 D74 0.65803 -0.00007 0.00000 0.05277 0.05278 0.71080 D75 -1.43942 0.00020 0.00000 0.05614 0.05612 -1.38330 D76 2.79895 0.00019 0.00000 0.06395 0.06397 2.86292 D77 -1.43910 -0.00058 0.00000 0.04357 0.04371 -1.39539 D78 2.74664 -0.00032 0.00000 0.04694 0.04705 2.79369 D79 0.70182 -0.00032 0.00000 0.05475 0.05490 0.75672 D80 2.79551 -0.00047 0.00000 0.04329 0.04329 2.83880 D81 0.69806 -0.00021 0.00000 0.04666 0.04664 0.74470 D82 -1.34676 -0.00021 0.00000 0.05447 0.05448 -1.29227 D83 -0.09830 0.00137 0.00000 0.06520 0.06543 -0.03287 D84 3.03389 0.00046 0.00000 0.06130 0.06150 3.09539 D85 0.06159 -0.00026 0.00000 -0.02972 -0.02972 0.03187 D86 -3.07583 -0.00162 0.00000 -0.06083 -0.06114 -3.13697 Item Value Threshold Converged? Maximum Force 0.014569 0.000450 NO RMS Force 0.002596 0.000300 NO Maximum Displacement 0.197356 0.001800 NO RMS Displacement 0.047558 0.001200 NO Predicted change in Energy=-4.904483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070188 1.304562 1.098457 2 1 0 -2.865429 1.273181 0.336602 3 6 0 -1.856411 2.473122 1.851256 4 1 0 -2.477506 3.361898 1.647066 5 6 0 -1.149170 0.194379 1.224285 6 1 0 -1.607794 -0.781665 0.898391 7 6 0 -0.841935 2.528198 2.767847 8 1 0 -0.587056 3.474649 3.275153 9 6 0 0.597296 1.690790 -0.152146 10 1 0 0.839905 2.487816 0.533597 11 6 0 0.113449 0.365636 0.168997 12 1 0 0.885343 -0.294691 0.647597 13 6 0 -0.605048 0.063306 2.635918 14 1 0 -1.434455 -0.271431 3.313450 15 1 0 0.187712 -0.729836 2.665705 16 6 0 -0.035198 1.368057 3.137393 17 1 0 0.997772 1.512613 2.700494 18 1 0 0.087415 1.325558 4.254557 19 6 0 -0.323921 -0.202273 -1.185440 20 6 0 0.459303 1.886030 -1.575629 21 8 0 0.714816 2.781397 -2.372380 22 8 0 -0.838110 -1.271758 -1.484640 23 8 0 -0.080645 0.710319 -2.190392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101734 0.000000 3 C 1.406392 2.179943 0.000000 4 H 2.167836 2.496105 1.103347 0.000000 5 C 1.447968 2.212993 2.466972 3.460693 0.000000 6 H 2.146201 2.473791 3.400500 4.299538 1.126590 7 C 2.406813 3.403021 1.368333 2.150884 2.814904 8 H 3.412764 4.321172 2.154484 2.497434 3.909246 9 C 2.971305 3.521894 3.262874 3.934994 2.680289 10 H 3.191833 3.904312 3.001094 3.606806 3.113411 11 C 2.552205 3.118564 3.339437 4.227922 1.654439 12 H 3.390582 4.077159 4.077597 5.067380 2.170484 13 C 2.459906 3.443831 2.826450 3.919776 1.518537 14 H 2.791793 3.646250 3.138253 4.131087 2.159393 15 H 3.419526 4.331105 3.885963 4.988317 2.172354 16 C 2.881402 3.982919 2.488401 3.487312 2.505681 17 H 3.467302 4.535376 3.128921 4.075184 2.919982 18 H 3.823174 4.906363 3.297154 4.186229 3.462839 19 C 3.245949 3.309507 4.327561 5.036302 2.577818 20 C 3.726548 3.884077 4.177409 4.603129 3.645324 21 O 4.688710 4.736186 4.954326 5.165641 4.806569 22 O 3.850693 3.728761 5.117545 5.828033 3.095899 23 O 3.889465 3.802307 4.753498 5.244226 3.614964 6 7 8 9 10 6 H 0.000000 7 C 3.877705 0.000000 8 H 4.980674 1.103672 0.000000 9 C 3.475498 3.361398 4.041191 0.000000 10 H 4.100465 2.796800 3.244408 1.079053 0.000000 11 C 2.193398 3.513325 4.450266 1.446815 2.272514 12 H 2.552601 3.930350 4.824928 2.159790 2.785213 13 C 2.176804 2.479761 3.470765 3.444943 3.519360 14 H 2.474449 2.913192 3.840921 4.470871 4.529210 15 H 2.519907 3.418390 4.318494 3.737309 3.914656 16 C 3.479583 1.460587 2.182030 3.365305 2.966382 17 H 3.911555 2.102492 2.586793 2.886119 2.381467 18 H 4.310217 2.126109 2.456163 4.451113 3.970218 19 C 2.515229 4.832420 5.786699 2.345213 3.397964 20 C 4.184526 4.579452 5.210437 1.443420 2.226171 21 O 5.365433 5.376757 5.836959 2.476424 2.923447 22 O 2.551753 5.702922 6.726591 3.551425 4.585130 23 O 3.754835 5.335577 6.145743 2.361223 3.380388 11 12 13 14 15 11 C 0.000000 12 H 1.122902 0.000000 13 C 2.587148 2.510546 0.000000 14 H 3.562225 3.533946 1.122059 0.000000 15 H 2.727476 2.179174 1.121797 1.805861 0.000000 16 C 3.136610 3.132286 1.509498 2.162600 2.161790 17 H 2.916515 2.737403 2.161873 3.078028 2.384531 18 H 4.196895 4.033864 2.166282 2.398363 2.599838 19 C 1.532421 2.197927 3.840877 4.634445 3.920639 20 C 2.339857 3.143213 4.710869 5.669572 4.990534 21 O 3.557548 4.314124 5.849197 6.802044 6.163514 22 O 2.514168 2.910563 4.337707 4.937403 4.309449 23 O 2.392321 3.161860 4.897641 5.752297 5.072252 16 17 18 19 20 16 C 0.000000 17 H 1.130843 0.000000 18 H 1.124675 1.810760 0.000000 19 C 4.608274 4.448392 5.665424 0.000000 20 C 4.767117 4.326039 5.868858 2.264221 0.000000 21 O 5.737391 5.236786 6.813912 3.374921 1.225472 22 O 5.382981 5.351498 6.367183 1.223809 3.415140 23 O 5.368425 5.072221 6.476429 1.379107 1.432401 21 22 23 21 O 0.000000 22 O 4.430319 0.000000 23 O 2.226037 2.236173 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 1.111089 -0.187424 1.418284 2 1 0 0.536269 -0.355190 2.343083 3 6 0 1.931451 0.947745 1.290477 4 1 0 1.967303 1.677467 2.117275 5 6 0 0.910173 -1.056586 0.277756 6 1 0 0.578158 -2.089868 0.579911 7 6 0 2.612811 1.179911 0.126783 8 1 0 3.160569 2.125064 -0.030503 9 6 0 -0.622258 0.892837 -0.739770 10 1 0 0.084015 1.678685 -0.958805 11 6 0 -0.361294 -0.526647 -0.638599 12 1 0 -0.136334 -1.017093 -1.623366 13 6 0 2.149971 -1.147078 -0.594407 14 1 0 2.944304 -1.709758 -0.036338 15 1 0 1.919593 -1.732578 -1.523140 16 6 0 2.666833 0.219821 -0.972591 17 1 0 2.041019 0.630238 -1.820364 18 1 0 3.720227 0.135423 -1.357472 19 6 0 -1.648894 -1.092847 -0.030472 20 6 0 -1.952047 1.141510 -0.236496 21 8 0 -2.675946 2.121196 -0.102453 22 8 0 -1.954042 -2.231509 0.298226 23 8 0 -2.570279 -0.085918 0.167217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3626675 0.6331346 0.5176362 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 454.5260900515 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003852 0.003325 0.004471 Ang= 0.78 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) = -0.270180943265E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9994 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 0.007633799 -0.007892441 -0.000533816 2 1 0.000599920 -0.000364550 0.000293334 3 6 0.000010971 -0.000403763 -0.001517536 4 1 -0.000168425 -0.000595318 0.000555653 5 6 -0.004507982 0.007711653 -0.007864415 6 1 0.000378717 0.000662415 -0.000699375 7 6 -0.006279884 0.012648589 -0.002379291 8 1 -0.001453267 0.000951401 -0.000243297 9 6 -0.014122557 -0.011245881 -0.002786187 10 1 0.006108077 -0.000978362 0.001697546 11 6 -0.002670764 0.001021501 0.006745369 12 1 -0.001808955 -0.000088332 0.001209212 13 6 0.002736948 -0.004085988 -0.003640098 14 1 -0.000881926 -0.000463352 -0.000325046 15 1 -0.000072732 -0.000386266 0.000233725 16 6 0.009373295 -0.005382302 0.004226772 17 1 0.000926857 0.000576949 0.000139292 18 1 0.000312015 0.000005380 0.000405078 19 6 0.000050200 -0.000929633 0.003629727 20 6 0.003955049 0.008696704 -0.000823939 21 8 -0.000560409 0.000209887 -0.000439324 22 8 0.000489288 -0.000101215 -0.000315848 23 8 -0.000048235 0.000432923 0.002432465 ------------------------------------------------------------------- Cartesian Forces: Max 0.014122557 RMS 0.004164408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011607272 RMS 0.001846227 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06298 -0.00323 0.00411 0.00536 0.00861 Eigenvalues --- 0.01000 0.01182 0.01459 0.01696 0.01972 Eigenvalues --- 0.02124 0.02263 0.02569 0.02664 0.02890 Eigenvalues --- 0.02928 0.03116 0.03545 0.03595 0.03719 Eigenvalues --- 0.03814 0.03917 0.04169 0.04457 0.05211 Eigenvalues --- 0.05998 0.06092 0.06405 0.06736 0.07153 Eigenvalues --- 0.07769 0.08262 0.08846 0.09687 0.10021 Eigenvalues --- 0.10581 0.12468 0.13737 0.14538 0.17587 Eigenvalues --- 0.22058 0.22870 0.24883 0.30143 0.32428 Eigenvalues --- 0.34612 0.35723 0.37814 0.38871 0.39777 Eigenvalues --- 0.39937 0.40036 0.40450 0.40551 0.41561 Eigenvalues --- 0.42306 0.42672 0.43991 0.45656 0.56167 Eigenvalues --- 0.62097 0.93455 0.95116 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.54168 -0.50677 0.23995 0.20920 0.19620 D24 D18 D23 D17 A21 1 0.12393 0.12290 0.12240 0.12137 -0.11578 RFO step: Lambda0=1.047245799D-03 Lambda=-7.02602433D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.04940375 RMS(Int)= 0.00208043 Iteration 2 RMS(Cart)= 0.00227026 RMS(Int)= 0.00058468 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00058467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 -0.00063 0.00000 0.00217 0.00217 2.08415 R2 2.65770 0.00265 0.00000 0.01603 0.01604 2.67374 R3 2.73626 -0.00873 0.00000 -0.05576 -0.05600 2.68026 R4 2.08502 -0.00049 0.00000 0.00062 0.00062 2.08564 R5 2.58578 0.00066 0.00000 -0.01862 -0.01837 2.56740 R6 2.12895 -0.00053 0.00000 0.00390 0.00390 2.13284 R7 3.12644 -0.01051 0.00000 -0.01244 -0.01252 3.11392 R8 2.86962 -0.00004 0.00000 0.00164 0.00147 2.87109 R9 2.08564 0.00037 0.00000 -0.00231 -0.00231 2.08333 R10 6.35212 -0.00227 0.00000 0.21708 0.21688 6.56901 R11 2.76011 0.01161 0.00000 0.08505 0.08589 2.84600 R12 2.03911 0.00173 0.00000 0.00550 0.00550 2.04461 R13 2.73408 -0.00116 0.00000 -0.02768 -0.02869 2.70539 R14 2.72767 0.00006 0.00000 -0.00268 -0.00281 2.72486 R15 2.12198 -0.00068 0.00000 -0.00226 -0.00226 2.11972 R16 2.89586 -0.00331 0.00000 -0.00134 -0.00137 2.89448 R17 2.12038 0.00059 0.00000 0.00236 0.00236 2.12275 R18 2.11989 0.00023 0.00000 -0.00010 -0.00010 2.11979 R19 2.85254 0.00331 0.00000 0.01261 0.01316 2.86570 R20 2.13698 0.00087 0.00000 -0.00003 -0.00003 2.13695 R21 2.12533 0.00044 0.00000 -0.00370 -0.00370 2.12163 R22 2.31266 -0.00004 0.00000 -0.00047 -0.00047 2.31220 R23 2.60613 0.00021 0.00000 0.00153 0.00178 2.60792 R24 2.31581 0.00032 0.00000 -0.00179 -0.00179 2.31401 R25 2.70685 -0.00061 0.00000 0.01386 0.01407 2.72091 A1 2.09847 -0.00101 0.00000 -0.02054 -0.02039 2.07808 A2 2.09137 -0.00185 0.00000 -0.00339 -0.00326 2.08811 A3 2.08732 0.00289 0.00000 0.02441 0.02413 2.11145 A4 2.07680 0.00025 0.00000 -0.01741 -0.01750 2.05930 A5 2.09982 -0.00051 0.00000 0.02200 0.02217 2.12199 A6 2.10469 0.00026 0.00000 -0.00412 -0.00422 2.10047 A7 1.96079 -0.00035 0.00000 0.00237 0.00238 1.96317 A8 1.92905 -0.00017 0.00000 0.00392 0.00447 1.93352 A9 1.95506 0.00225 0.00000 0.01287 0.01236 1.96742 A10 1.78835 0.00015 0.00000 -0.00296 -0.00317 1.78518 A11 1.91771 -0.00049 0.00000 -0.00719 -0.00658 1.91113 A12 1.90543 -0.00166 0.00000 -0.01100 -0.01153 1.89390 A13 2.11021 0.00186 0.00000 0.03160 0.03062 2.14083 A14 1.29274 -0.00177 0.00000 -0.02047 -0.02184 1.27090 A15 2.14959 -0.00201 0.00000 -0.04017 -0.04206 2.10753 A16 2.11070 0.00184 0.00000 0.08710 0.08584 2.19654 A17 2.02339 0.00015 0.00000 0.00857 0.01141 2.03480 A18 1.35453 -0.00159 0.00000 -0.07878 -0.07819 1.27634 A19 0.87656 0.00134 0.00000 -0.00850 -0.00849 0.86807 A20 1.46276 -0.00033 0.00000 -0.00574 -0.00655 1.45620 A21 2.46875 -0.00146 0.00000 -0.01227 -0.01182 2.45693 A22 2.22768 0.00043 0.00000 -0.00889 -0.00966 2.21803 A23 2.15114 -0.00208 0.00000 -0.02055 -0.02057 2.13057 A24 1.88685 0.00174 0.00000 0.02559 0.02622 1.91307 A25 2.08474 0.00184 0.00000 0.01157 0.01081 2.09555 A26 1.76387 -0.00060 0.00000 -0.06242 -0.06201 1.70186 A27 1.88345 -0.00220 0.00000 0.02492 0.02540 1.90885 A28 1.98595 0.00058 0.00000 0.03738 0.03738 2.02333 A29 1.81182 -0.00009 0.00000 -0.00568 -0.00606 1.80576 A30 1.93369 0.00030 0.00000 -0.00528 -0.00513 1.92856 A31 1.89886 -0.00110 0.00000 -0.01203 -0.01120 1.88766 A32 1.91658 0.00036 0.00000 0.00627 0.00642 1.92300 A33 1.94925 0.00039 0.00000 0.00348 0.00176 1.95101 A34 1.87069 -0.00001 0.00000 -0.00365 -0.00389 1.86679 A35 1.91379 0.00029 0.00000 -0.00021 0.00003 1.91382 A36 1.91296 0.00004 0.00000 0.00571 0.00641 1.91937 A37 1.97577 -0.00194 0.00000 -0.00486 -0.00519 1.97058 A38 1.88099 0.00007 0.00000 -0.02085 -0.02043 1.86057 A39 1.91937 0.00090 0.00000 0.00419 0.00398 1.92334 A40 1.90390 0.00076 0.00000 0.00791 0.00753 1.91143 A41 1.91611 0.00076 0.00000 0.00931 0.00968 1.92579 A42 1.86399 -0.00050 0.00000 0.00434 0.00423 1.86822 A43 2.29144 0.00051 0.00000 -0.00020 0.00002 2.29146 A44 1.92675 -0.00041 0.00000 -0.00087 -0.00167 1.92508 A45 2.06490 -0.00011 0.00000 0.00144 0.00166 2.06656 A46 2.37470 0.00189 0.00000 0.01293 0.01331 2.38801 A47 1.92652 -0.00283 0.00000 -0.02344 -0.02425 1.90227 A48 1.98150 0.00094 0.00000 0.01031 0.01072 1.99222 A49 1.87223 0.00161 0.00000 0.00660 0.00595 1.87818 D1 -0.02898 0.00026 0.00000 0.03347 0.03353 0.00455 D2 -3.10518 0.00015 0.00000 0.02557 0.02536 -3.07982 D3 2.99469 0.00047 0.00000 0.03797 0.03815 3.03284 D4 -0.08151 0.00037 0.00000 0.03007 0.02998 -0.05154 D5 -0.49087 0.00048 0.00000 -0.05852 -0.05844 -0.54931 D6 1.49482 0.00035 0.00000 -0.05836 -0.05819 1.43664 D7 -2.65935 -0.00034 0.00000 -0.06075 -0.06117 -2.72052 D8 2.76817 0.00021 0.00000 -0.06181 -0.06193 2.70624 D9 -1.52933 0.00008 0.00000 -0.06165 -0.06168 -1.59101 D10 0.59968 -0.00061 0.00000 -0.06404 -0.06466 0.53503 D11 3.01133 -0.00007 0.00000 0.04494 0.04540 3.05673 D12 0.97134 -0.00125 0.00000 -0.04528 -0.04399 0.92735 D13 -0.12923 0.00115 0.00000 0.05370 0.05321 -0.07602 D14 -0.06382 -0.00017 0.00000 0.03739 0.03751 -0.02631 D15 -2.10381 -0.00135 0.00000 -0.05284 -0.05189 -2.15570 D16 3.07881 0.00105 0.00000 0.04615 0.04531 3.12412 D17 0.58215 -0.00083 0.00000 0.02872 0.02893 0.61108 D18 2.77450 0.00062 0.00000 0.03332 0.03336 2.80787 D19 -1.47858 -0.00015 0.00000 0.00830 0.00832 -1.47026 D20 2.67484 -0.00124 0.00000 0.03167 0.03203 2.70687 D21 -1.41599 0.00022 0.00000 0.03628 0.03647 -1.37952 D22 0.61411 -0.00055 0.00000 0.01125 0.01142 0.62553 D23 -1.57579 -0.00242 0.00000 0.01739 0.01828 -1.55751 D24 0.61656 -0.00096 0.00000 0.02200 0.02272 0.63928 D25 2.64666 -0.00173 0.00000 -0.00303 -0.00233 2.64434 D26 1.21007 0.00044 0.00000 0.02262 0.02272 1.23279 D27 -3.03073 0.00000 0.00000 0.01482 0.01516 -3.01556 D28 -0.90482 0.00057 0.00000 0.02873 0.02903 -0.87579 D29 -0.98223 -0.00038 0.00000 0.01551 0.01551 -0.96672 D30 1.06015 -0.00082 0.00000 0.00771 0.00796 1.06811 D31 -3.09712 -0.00025 0.00000 0.02162 0.02182 -3.07530 D32 -2.93065 0.00057 0.00000 0.02853 0.02853 -2.90212 D33 -0.88826 0.00013 0.00000 0.02073 0.02098 -0.86728 D34 1.23765 0.00069 0.00000 0.03464 0.03484 1.27249 D35 2.21954 0.00261 0.00000 0.03835 0.03728 2.25682 D36 -1.39657 0.00176 0.00000 0.04563 0.04471 -1.35186 D37 0.54845 0.00365 0.00000 0.07571 0.07464 0.62309 D38 0.18012 0.00140 0.00000 0.01375 0.01268 0.19279 D39 2.84719 0.00055 0.00000 0.02103 0.02011 2.86730 D40 -1.49097 0.00244 0.00000 0.05111 0.05003 -1.44093 D41 -1.79164 0.00209 0.00000 0.04635 0.04770 -1.74394 D42 0.87544 0.00124 0.00000 0.05363 0.05513 0.93056 D43 2.82046 0.00312 0.00000 0.08371 0.08506 2.90552 D44 -0.20861 -0.00086 0.00000 -0.08685 -0.08589 -0.29451 D45 1.89852 -0.00107 0.00000 -0.09434 -0.09348 1.80504 D46 -2.35893 -0.00114 0.00000 -0.09863 -0.09777 -2.45670 D47 2.93397 0.00030 0.00000 -0.07850 -0.07856 2.85541 D48 -1.24208 0.00010 0.00000 -0.08599 -0.08615 -1.32823 D49 0.78365 0.00002 0.00000 -0.09029 -0.09044 0.69321 D50 -1.27958 0.00166 0.00000 -0.01571 -0.01569 -1.29527 D51 0.82755 0.00145 0.00000 -0.02320 -0.02327 0.80428 D52 2.85328 0.00138 0.00000 -0.02749 -0.02756 2.82572 D53 0.38594 0.00070 0.00000 -0.03583 -0.03574 0.35020 D54 -1.69651 -0.00049 0.00000 0.00937 0.00988 -1.68663 D55 2.48323 -0.00111 0.00000 -0.00083 -0.00053 2.48270 D56 0.84537 0.00224 0.00000 -0.04974 -0.04988 0.79549 D57 -1.23709 0.00105 0.00000 -0.00453 -0.00426 -1.24135 D58 2.94265 0.00043 0.00000 -0.01474 -0.01467 2.92798 D59 -2.09920 0.00199 0.00000 -0.02663 -0.02693 -2.12613 D60 2.10153 0.00079 0.00000 0.01857 0.01869 2.12022 D61 -0.00192 0.00018 0.00000 0.00837 0.00828 0.00636 D62 1.35855 -0.00076 0.00000 0.01850 0.01910 1.37765 D63 -1.81905 -0.00083 0.00000 0.01076 0.01126 -1.80779 D64 0.20455 -0.00043 0.00000 0.05643 0.05620 0.26075 D65 -2.97305 -0.00050 0.00000 0.04868 0.04837 -2.92468 D66 -3.12348 0.00013 0.00000 0.03584 0.03574 -3.08775 D67 -0.01790 0.00006 0.00000 0.02809 0.02790 0.01001 D68 -0.87527 0.00064 0.00000 -0.04905 -0.04935 -0.92463 D69 2.25070 0.00054 0.00000 -0.01926 -0.01969 2.23100 D70 -3.10402 -0.00026 0.00000 -0.07340 -0.07324 3.10593 D71 0.02195 -0.00036 0.00000 -0.04361 -0.04357 -0.02162 D72 1.04079 -0.00106 0.00000 -0.11182 -0.11153 0.92925 D73 -2.11643 -0.00116 0.00000 -0.08203 -0.08187 -2.19830 D74 0.71080 -0.00109 0.00000 0.04063 0.04115 0.75195 D75 -1.38330 -0.00045 0.00000 0.06467 0.06508 -1.31822 D76 2.86292 -0.00072 0.00000 0.04958 0.04988 2.91280 D77 -1.39539 -0.00016 0.00000 0.05363 0.05405 -1.34134 D78 2.79369 0.00048 0.00000 0.07768 0.07798 2.87167 D79 0.75672 0.00021 0.00000 0.06259 0.06279 0.81951 D80 2.83880 -0.00034 0.00000 0.05483 0.05499 2.89379 D81 0.74470 0.00030 0.00000 0.07888 0.07892 0.82362 D82 -1.29227 0.00003 0.00000 0.06379 0.06373 -1.22855 D83 -0.03287 0.00035 0.00000 0.06065 0.06091 0.02804 D84 3.09539 0.00027 0.00000 0.08606 0.08624 -3.10156 D85 0.03187 -0.00029 0.00000 -0.05604 -0.05570 -0.02383 D86 -3.13697 -0.00030 0.00000 -0.06166 -0.06132 3.08489 Item Value Threshold Converged? Maximum Force 0.011607 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.219830 0.001800 NO RMS Displacement 0.050430 0.001200 NO Predicted change in Energy=-3.509860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051287 1.307080 1.106218 2 1 0 -2.823946 1.297996 0.319284 3 6 0 -1.882593 2.472583 1.890458 4 1 0 -2.540359 3.334723 1.685141 5 6 0 -1.158226 0.211643 1.225063 6 1 0 -1.630419 -0.765677 0.915653 7 6 0 -0.900734 2.565474 2.824879 8 1 0 -0.703385 3.490933 3.390546 9 6 0 0.612267 1.645943 -0.166616 10 1 0 0.856242 2.441623 0.524767 11 6 0 0.086900 0.353640 0.155117 12 1 0 0.796577 -0.352124 0.661557 13 6 0 -0.579616 0.075116 2.623235 14 1 0 -1.399241 -0.271047 3.308955 15 1 0 0.215102 -0.716420 2.637553 16 6 0 -0.012462 1.387729 3.128256 17 1 0 0.977967 1.591095 2.621838 18 1 0 0.188220 1.327488 4.231247 19 6 0 -0.345404 -0.204100 -1.204342 20 6 0 0.507149 1.871203 -1.586961 21 8 0 0.830608 2.747795 -2.378426 22 8 0 -0.828132 -1.283911 -1.517529 23 8 0 -0.105082 0.721069 -2.199756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102883 0.000000 3 C 1.414880 2.175865 0.000000 4 H 2.164643 2.468653 1.103674 0.000000 5 C 1.418332 2.185228 2.465625 3.446099 0.000000 6 H 2.123621 2.457419 3.391188 4.270056 1.128652 7 C 2.420976 3.403418 1.358610 2.139888 2.857663 8 H 3.435725 4.328788 2.162830 2.511430 3.956001 9 C 2.971440 3.487796 3.337546 4.027409 2.669950 10 H 3.174744 3.859261 3.060603 3.698783 3.085662 11 C 2.526952 3.064602 3.373460 4.257971 1.647813 12 H 3.325810 3.993524 4.082538 5.076978 2.111072 13 C 2.446404 3.441024 2.825342 3.917853 1.519314 14 H 2.787060 3.664671 3.126223 4.115884 2.152599 15 H 3.402361 4.320654 3.889501 4.991134 2.177718 16 C 2.872621 3.975276 2.491274 3.501947 2.513583 17 H 3.399139 4.454459 3.081354 4.036862 2.901238 18 H 3.844686 4.937354 3.328484 4.237546 3.477811 19 C 3.245365 3.274278 4.370968 5.068551 2.595290 20 C 3.757265 3.880532 4.262038 4.704874 3.665391 21 O 4.745917 4.768157 5.065627 5.312295 4.834528 22 O 3.885022 3.744783 5.180493 5.875424 3.141251 23 O 3.880797 3.751084 4.791367 5.277707 3.619118 6 7 8 9 10 6 H 0.000000 7 C 3.908216 0.000000 8 H 5.010311 1.102452 0.000000 9 C 3.466534 3.476169 4.217621 0.000000 10 H 4.077137 2.897037 3.427269 1.081962 0.000000 11 C 2.186429 3.604894 4.575496 1.431631 2.255704 12 H 2.475056 4.009140 4.946347 2.170740 2.797730 13 C 2.174157 2.519059 3.503126 3.416336 3.473559 14 H 2.454791 2.920392 3.826665 4.449787 4.494161 15 H 2.524542 3.471456 4.371778 3.688070 3.853331 16 C 3.485765 1.506037 2.229268 3.363501 2.939982 17 H 3.907571 2.126066 2.650895 2.812866 2.266257 18 H 4.322262 2.167095 2.486410 4.429721 3.927537 19 C 2.541851 4.920727 5.907149 2.327374 3.381364 20 C 4.217275 4.682785 5.372568 1.441933 2.215094 21 O 5.408521 5.486818 6.015515 2.480697 2.919406 22 O 2.613925 5.803408 6.848642 3.533237 4.570306 23 O 3.773968 5.411271 6.267503 2.345984 3.362659 11 12 13 14 15 11 C 0.000000 12 H 1.121707 0.000000 13 C 2.571659 2.434055 0.000000 14 H 3.541969 3.440480 1.123310 0.000000 15 H 2.706280 2.091742 1.121745 1.804228 0.000000 16 C 3.149408 3.125098 1.516464 2.169642 2.172561 17 H 2.900001 2.766170 2.173536 3.096904 2.430398 18 H 4.192074 3.991726 2.178005 2.434331 2.591938 19 C 1.531694 2.192626 3.844888 4.635181 3.916221 20 C 2.348285 3.175340 4.704544 5.673936 4.962620 21 O 3.564256 4.341907 5.843677 6.814099 6.126963 22 O 2.513285 2.873382 4.365163 4.964575 4.321468 23 O 2.391085 3.186196 4.889139 5.745001 5.056525 16 17 18 19 20 16 C 0.000000 17 H 1.130825 0.000000 18 H 1.122716 1.812012 0.000000 19 C 4.627761 4.428733 5.672401 0.000000 20 C 4.768334 4.244303 5.852254 2.275989 0.000000 21 O 5.734466 5.134424 6.791003 3.387501 1.224523 22 O 5.420914 5.353691 6.395374 1.223563 3.426740 23 O 5.370357 5.017739 6.466187 1.380051 1.439845 21 22 23 21 O 0.000000 22 O 4.443785 0.000000 23 O 2.239433 2.237897 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 1.132906 -0.223028 1.388060 2 1 0 0.540639 -0.375423 2.305854 3 6 0 2.003973 0.889112 1.308862 4 1 0 2.060845 1.565495 2.179131 5 6 0 0.910697 -1.057824 0.263158 6 1 0 0.589718 -2.099623 0.555531 7 6 0 2.703636 1.165751 0.177596 8 1 0 3.326189 2.069100 0.069020 9 6 0 -0.640057 0.876527 -0.727840 10 1 0 0.077137 1.657995 -0.941341 11 6 0 -0.379492 -0.526537 -0.613446 12 1 0 -0.136487 -1.059835 -1.569880 13 6 0 2.118002 -1.138233 -0.655682 14 1 0 2.916840 -1.730242 -0.132989 15 1 0 1.855389 -1.698068 -1.591593 16 6 0 2.650351 0.237526 -1.007186 17 1 0 1.968996 0.723269 -1.767827 18 1 0 3.665107 0.154141 -1.480270 19 6 0 -1.670747 -1.080466 -0.003601 20 6 0 -1.961508 1.165644 -0.228491 21 8 0 -2.685346 2.148863 -0.134705 22 8 0 -2.006234 -2.223503 0.275722 23 8 0 -2.567287 -0.057566 0.229706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3608688 0.6219054 0.5112036 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 453.6494703322 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006225 -0.003768 0.004905 Ang= -1.01 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) = -0.266981182083E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9994 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 -0.006275120 0.011016776 -0.001378020 2 1 -0.000433506 -0.000003149 0.000202199 3 6 -0.004220177 0.001729083 -0.005207988 4 1 -0.000659459 -0.000283605 0.000396480 5 6 0.001486958 -0.007488828 -0.000475108 6 1 0.001148563 0.000313761 -0.001811811 7 6 0.014256937 -0.019578484 0.006541333 8 1 -0.000792700 -0.001325938 -0.001219058 9 6 -0.008260415 0.003083724 0.002236660 10 1 0.006632581 -0.001586508 0.001515023 11 6 0.000781065 -0.006797790 0.001422244 12 1 0.003677427 0.000383312 -0.000921353 13 6 0.002383785 0.003051307 0.002077516 14 1 0.000031472 0.000145503 0.000157336 15 1 0.000287310 0.000731981 0.000522119 16 6 -0.007011730 0.015843827 -0.003492077 17 1 -0.000784860 -0.000601462 0.000746473 18 1 -0.001457315 0.000138957 -0.000951328 19 6 -0.000086621 -0.000150020 0.001244986 20 6 -0.000301008 0.000477798 -0.002338147 21 8 -0.002063719 -0.001995430 0.000637647 22 8 -0.000828918 0.000676749 -0.000227536 23 8 0.002489450 0.002218435 0.000322412 ------------------------------------------------------------------- Cartesian Forces: Max 0.019578484 RMS 0.004613290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017619961 RMS 0.002038846 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 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 --- -0.06367 -0.00581 0.00411 0.00553 0.00957 Eigenvalues --- 0.01017 0.01230 0.01460 0.01696 0.02007 Eigenvalues --- 0.02132 0.02228 0.02613 0.02710 0.02914 Eigenvalues --- 0.03056 0.03117 0.03552 0.03598 0.03735 Eigenvalues --- 0.03837 0.03874 0.04174 0.04506 0.05324 Eigenvalues --- 0.05935 0.06092 0.06393 0.06902 0.07145 Eigenvalues --- 0.07758 0.08303 0.08804 0.09708 0.10056 Eigenvalues --- 0.10589 0.12664 0.13714 0.14500 0.17571 Eigenvalues --- 0.22389 0.23943 0.25928 0.30196 0.32525 Eigenvalues --- 0.34624 0.35640 0.37884 0.38906 0.39777 Eigenvalues --- 0.39940 0.40047 0.40483 0.40563 0.41564 Eigenvalues --- 0.42360 0.42688 0.44133 0.45666 0.56045 Eigenvalues --- 0.61886 0.93482 0.95116 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 0.54626 0.51689 -0.23925 -0.20016 -0.19034 D17 D23 D18 D24 D36 1 -0.11872 -0.11850 -0.11778 -0.11756 -0.11466 RFO step: Lambda0=9.395240806D-05 Lambda=-7.59513948D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.06388429 RMS(Int)= 0.00255914 Iteration 2 RMS(Cart)= 0.00281274 RMS(Int)= 0.00108915 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00108914 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08415 0.00016 0.00000 -0.00049 -0.00049 2.08365 R2 2.67374 -0.00352 0.00000 -0.00188 -0.00137 2.67236 R3 2.68026 0.00995 0.00000 0.03649 0.03686 2.71712 R4 2.08564 0.00010 0.00000 -0.00024 -0.00024 2.08540 R5 2.56740 0.00598 0.00000 0.00615 0.00629 2.57369 R6 2.13284 -0.00026 0.00000 -0.00451 -0.00451 2.12833 R7 3.11392 0.00021 0.00000 0.05826 0.06062 3.17454 R8 2.87109 0.00248 0.00000 0.00269 0.00300 2.87409 R9 2.08333 -0.00188 0.00000 -0.00009 -0.00009 2.08324 R10 6.56901 -0.00188 0.00000 0.16532 0.16367 6.73268 R11 2.84600 -0.01762 0.00000 -0.11138 -0.11129 2.73471 R12 2.04461 0.00130 0.00000 0.01239 0.01239 2.05700 R13 2.70539 -0.00015 0.00000 -0.01778 -0.01480 2.69059 R14 2.72486 0.00096 0.00000 0.01112 0.01153 2.73639 R15 2.11972 0.00167 0.00000 0.00344 0.00344 2.12316 R16 2.89448 -0.00116 0.00000 -0.00949 -0.00928 2.88520 R17 2.12275 0.00003 0.00000 0.00074 0.00074 2.12349 R18 2.11979 -0.00031 0.00000 -0.00112 -0.00112 2.11867 R19 2.86570 -0.00072 0.00000 -0.00451 -0.00637 2.85933 R20 2.13695 -0.00113 0.00000 0.00212 0.00212 2.13907 R21 2.12163 -0.00120 0.00000 -0.00097 -0.00097 2.12065 R22 2.31220 -0.00021 0.00000 -0.00139 -0.00139 2.31081 R23 2.60792 0.00121 0.00000 0.00331 0.00239 2.61031 R24 2.31401 -0.00239 0.00000 -0.00545 -0.00545 2.30856 R25 2.72091 -0.00184 0.00000 -0.00426 -0.00507 2.71584 A1 2.07808 0.00128 0.00000 0.00657 0.00696 2.08504 A2 2.08811 0.00163 0.00000 -0.00140 -0.00082 2.08730 A3 2.11145 -0.00288 0.00000 -0.00504 -0.00602 2.10543 A4 2.05930 0.00013 0.00000 0.00767 0.00826 2.06756 A5 2.12199 -0.00066 0.00000 -0.01188 -0.01314 2.10885 A6 2.10047 0.00054 0.00000 0.00503 0.00557 2.10603 A7 1.96317 0.00024 0.00000 -0.00230 -0.00131 1.96186 A8 1.93352 0.00140 0.00000 0.02366 0.02328 1.95679 A9 1.96742 -0.00204 0.00000 -0.01029 -0.01187 1.95555 A10 1.78518 -0.00170 0.00000 -0.03063 -0.03129 1.75389 A11 1.91113 0.00232 0.00000 0.02752 0.02682 1.93795 A12 1.89390 -0.00013 0.00000 -0.00953 -0.00673 1.88717 A13 2.14083 -0.00245 0.00000 -0.05106 -0.05131 2.08953 A14 1.27090 0.00139 0.00000 0.01023 0.01245 1.28335 A15 2.10753 0.00392 0.00000 0.03320 0.03031 2.13784 A16 2.19654 -0.00005 0.00000 0.07698 0.07826 2.27480 A17 2.03480 -0.00147 0.00000 0.01769 0.02054 2.05534 A18 1.27634 0.00089 0.00000 -0.07572 -0.07555 1.20079 A19 0.86807 0.00084 0.00000 0.03906 0.04111 0.90918 A20 1.45620 0.00025 0.00000 0.01120 0.00963 1.46584 A21 2.45693 -0.00042 0.00000 -0.09406 -0.09443 2.36250 A22 2.21803 0.00029 0.00000 0.01665 0.01472 2.23275 A23 2.13057 0.00027 0.00000 -0.01642 -0.01335 2.11722 A24 1.91307 -0.00027 0.00000 -0.00374 -0.00505 1.90802 A25 2.09555 -0.00156 0.00000 -0.04730 -0.04588 2.04967 A26 1.70186 0.00310 0.00000 0.06616 0.06657 1.76843 A27 1.90885 -0.00086 0.00000 -0.02842 -0.03128 1.87757 A28 2.02333 -0.00167 0.00000 -0.01646 -0.01650 2.00683 A29 1.80576 0.00074 0.00000 0.01151 0.01085 1.81661 A30 1.92856 0.00027 0.00000 0.01578 0.01620 1.94476 A31 1.88766 0.00020 0.00000 -0.00683 -0.00624 1.88142 A32 1.92300 0.00016 0.00000 0.01444 0.01498 1.93798 A33 1.95101 0.00042 0.00000 0.00388 0.00204 1.95306 A34 1.86679 0.00015 0.00000 -0.00135 -0.00164 1.86515 A35 1.91382 -0.00072 0.00000 0.00112 0.00125 1.91506 A36 1.91937 -0.00022 0.00000 -0.01141 -0.01050 1.90887 A37 1.97058 0.00129 0.00000 -0.02394 -0.02490 1.94568 A38 1.86057 0.00053 0.00000 0.01997 0.01995 1.88051 A39 1.92334 -0.00134 0.00000 0.02423 0.02436 1.94770 A40 1.91143 -0.00053 0.00000 -0.01542 -0.01587 1.89557 A41 1.92579 -0.00039 0.00000 0.00011 0.00146 1.92725 A42 1.86822 0.00043 0.00000 -0.00377 -0.00430 1.86392 A43 2.29146 0.00102 0.00000 0.01059 0.01018 2.30164 A44 1.92508 -0.00103 0.00000 -0.00775 -0.00704 1.91804 A45 2.06656 0.00002 0.00000 -0.00302 -0.00343 2.06313 A46 2.38801 0.00184 0.00000 0.01907 0.01855 2.40657 A47 1.90227 -0.00048 0.00000 -0.00459 -0.00355 1.89872 A48 1.99222 -0.00136 0.00000 -0.01437 -0.01490 1.97732 A49 1.87818 0.00105 0.00000 0.00365 0.00328 1.88146 D1 0.00455 -0.00012 0.00000 0.06527 0.06585 0.07040 D2 -3.07982 -0.00039 0.00000 0.04854 0.04954 -3.03028 D3 3.03284 0.00026 0.00000 0.06649 0.06706 3.09990 D4 -0.05154 -0.00001 0.00000 0.04976 0.05076 -0.00078 D5 -0.54931 0.00096 0.00000 -0.06366 -0.06342 -0.61272 D6 1.43664 -0.00013 0.00000 -0.08824 -0.08862 1.34801 D7 -2.72052 -0.00073 0.00000 -0.09061 -0.08893 -2.80945 D8 2.70624 0.00061 0.00000 -0.06540 -0.06513 2.64111 D9 -1.59101 -0.00049 0.00000 -0.08998 -0.09033 -1.68134 D10 0.53503 -0.00109 0.00000 -0.09235 -0.09064 0.44438 D11 3.05673 0.00010 0.00000 0.03936 0.03908 3.09581 D12 0.92735 -0.00053 0.00000 -0.05605 -0.05642 0.87092 D13 -0.07602 -0.00009 0.00000 0.06414 0.06457 -0.01145 D14 -0.02631 -0.00015 0.00000 0.02217 0.02235 -0.00396 D15 -2.15570 -0.00078 0.00000 -0.07323 -0.07315 -2.22885 D16 3.12412 -0.00035 0.00000 0.04695 0.04784 -3.11123 D17 0.61108 0.00036 0.00000 0.03468 0.03508 0.64615 D18 2.80787 -0.00019 0.00000 0.03947 0.03927 2.84714 D19 -1.47026 0.00123 0.00000 0.07781 0.07652 -1.39374 D20 2.70687 0.00034 0.00000 0.02585 0.02640 2.73328 D21 -1.37952 -0.00021 0.00000 0.03064 0.03060 -1.34893 D22 0.62553 0.00121 0.00000 0.06898 0.06785 0.69338 D23 -1.55751 0.00210 0.00000 0.03849 0.03929 -1.51823 D24 0.63928 0.00155 0.00000 0.04328 0.04348 0.68276 D25 2.64434 0.00297 0.00000 0.08162 0.08073 2.72507 D26 1.23279 0.00026 0.00000 0.01252 0.01224 1.24503 D27 -3.01556 0.00064 0.00000 0.01492 0.01490 -3.00067 D28 -0.87579 0.00077 0.00000 0.01324 0.01355 -0.86224 D29 -0.96672 -0.00033 0.00000 0.00184 0.00202 -0.96470 D30 1.06811 0.00004 0.00000 0.00424 0.00468 1.07279 D31 -3.07530 0.00017 0.00000 0.00257 0.00333 -3.07197 D32 -2.90212 0.00057 0.00000 0.02893 0.02909 -2.87303 D33 -0.86728 0.00095 0.00000 0.03133 0.03175 -0.83554 D34 1.27249 0.00108 0.00000 0.02965 0.03040 1.30289 D35 2.25682 -0.00096 0.00000 0.04888 0.04780 2.30462 D36 -1.35186 -0.00246 0.00000 -0.01140 -0.01000 -1.36186 D37 0.62309 -0.00275 0.00000 -0.04064 -0.03856 0.58453 D38 0.19279 0.00116 0.00000 0.10234 0.09964 0.29243 D39 2.86730 -0.00034 0.00000 0.04206 0.04184 2.90914 D40 -1.44093 -0.00063 0.00000 0.01282 0.01328 -1.42766 D41 -1.74394 0.00238 0.00000 0.13398 0.13343 -1.61051 D42 0.93056 0.00088 0.00000 0.07370 0.07563 1.00620 D43 2.90552 0.00059 0.00000 0.04446 0.04707 2.95258 D44 -0.29451 -0.00024 0.00000 -0.12714 -0.12771 -0.42222 D45 1.80504 0.00022 0.00000 -0.14713 -0.14900 1.65604 D46 -2.45670 0.00035 0.00000 -0.12820 -0.12957 -2.58627 D47 2.85541 -0.00042 0.00000 -0.10346 -0.10235 2.75306 D48 -1.32823 0.00005 0.00000 -0.12345 -0.12363 -1.45187 D49 0.69321 0.00017 0.00000 -0.10452 -0.10420 0.58901 D50 -1.29527 -0.00006 0.00000 -0.04840 -0.04484 -1.34011 D51 0.80428 0.00041 0.00000 -0.06839 -0.06613 0.73814 D52 2.82572 0.00053 0.00000 -0.04946 -0.04670 2.77902 D53 0.35020 0.00113 0.00000 -0.02493 -0.02429 0.32592 D54 -1.68663 -0.00050 0.00000 -0.06507 -0.06574 -1.75237 D55 2.48270 -0.00040 0.00000 -0.08358 -0.08412 2.39858 D56 0.79549 0.00299 0.00000 0.05391 0.05547 0.85096 D57 -1.24135 0.00136 0.00000 0.01377 0.01402 -1.22733 D58 2.92798 0.00146 0.00000 -0.00474 -0.00436 2.92362 D59 -2.12613 0.00156 0.00000 0.07423 0.07563 -2.05049 D60 2.12022 -0.00007 0.00000 0.03409 0.03418 2.15440 D61 0.00636 0.00002 0.00000 0.01558 0.01580 0.02217 D62 1.37765 0.00013 0.00000 0.04904 0.04837 1.42601 D63 -1.80779 0.00004 0.00000 0.05203 0.05127 -1.75652 D64 0.26075 -0.00145 0.00000 0.01389 0.01421 0.27496 D65 -2.92468 -0.00154 0.00000 0.01689 0.01711 -2.90757 D66 -3.08775 -0.00010 0.00000 -0.00038 -0.00027 -3.08801 D67 0.01001 -0.00018 0.00000 0.00261 0.00263 0.01264 D68 -0.92463 -0.00136 0.00000 -0.11288 -0.11213 -1.03676 D69 2.23100 -0.00175 0.00000 -0.09671 -0.09589 2.13512 D70 3.10593 0.00057 0.00000 -0.04599 -0.04633 3.05960 D71 -0.02162 0.00018 0.00000 -0.02982 -0.03009 -0.05171 D72 0.92925 0.00197 0.00000 -0.04205 -0.04237 0.88688 D73 -2.19830 0.00158 0.00000 -0.02588 -0.02613 -2.22443 D74 0.75195 0.00087 0.00000 0.09383 0.09345 0.84540 D75 -1.31822 -0.00027 0.00000 0.09430 0.09435 -1.22387 D76 2.91280 -0.00025 0.00000 0.10814 0.10816 3.02096 D77 -1.34134 0.00083 0.00000 0.09916 0.09913 -1.24221 D78 2.87167 -0.00031 0.00000 0.09964 0.10003 2.97170 D79 0.81951 -0.00028 0.00000 0.11347 0.11384 0.93335 D80 2.89379 0.00120 0.00000 0.10687 0.10654 3.00032 D81 0.82362 0.00007 0.00000 0.10735 0.10743 0.93105 D82 -1.22855 0.00009 0.00000 0.12118 0.12124 -1.10730 D83 0.02804 -0.00027 0.00000 0.03197 0.03217 0.06021 D84 -3.10156 -0.00061 0.00000 0.04565 0.04576 -3.05580 D85 -0.02383 0.00028 0.00000 -0.02195 -0.02213 -0.04596 D86 3.08489 0.00030 0.00000 -0.01883 -0.01915 3.06575 Item Value Threshold Converged? Maximum Force 0.017620 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.257221 0.001800 NO RMS Displacement 0.064414 0.001200 NO Predicted change in Energy=-4.996946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038899 1.334880 1.075500 2 1 0 -2.756319 1.354618 0.238426 3 6 0 -1.913413 2.468951 1.910941 4 1 0 -2.589982 3.324212 1.741835 5 6 0 -1.148334 0.215479 1.221163 6 1 0 -1.625943 -0.756254 0.911174 7 6 0 -0.948762 2.525511 2.870696 8 1 0 -0.839501 3.435827 3.482807 9 6 0 0.683942 1.566061 -0.147106 10 1 0 0.983029 2.339070 0.558495 11 6 0 0.135561 0.283850 0.139967 12 1 0 0.853063 -0.446256 0.603055 13 6 0 -0.577845 0.119142 2.627720 14 1 0 -1.406193 -0.208658 3.312625 15 1 0 0.221232 -0.665186 2.685096 16 6 0 -0.017184 1.442352 3.101246 17 1 0 0.924482 1.666388 2.514407 18 1 0 0.281442 1.377202 4.181021 19 6 0 -0.372380 -0.213952 -1.211052 20 6 0 0.504966 1.859699 -1.553713 21 8 0 0.801062 2.747433 -2.338986 22 8 0 -0.862213 -1.279769 -1.556603 23 8 0 -0.181664 0.759254 -2.172579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102622 0.000000 3 C 1.414152 2.179343 0.000000 4 H 2.169133 2.483386 1.103546 0.000000 5 C 1.437839 2.202050 2.477757 3.466074 0.000000 6 H 2.137844 2.487191 3.388823 4.274292 1.126263 7 C 2.414276 3.401043 1.361939 2.146125 2.845530 8 H 3.412867 4.304838 2.135157 2.471361 3.947284 9 C 2.993672 3.468247 3.434679 4.168665 2.655837 10 H 3.226102 3.879989 3.199274 3.890656 3.080824 11 C 2.590011 3.085321 3.479843 4.386156 1.679894 12 H 3.429153 4.050153 4.226392 5.231425 2.196711 13 C 2.453993 3.461340 2.796268 3.886639 1.520901 14 H 2.790619 3.703697 3.064569 4.043502 2.149557 15 H 3.420417 4.351047 3.870251 4.970710 2.189607 16 C 2.864005 3.963116 2.463009 3.465355 2.513847 17 H 3.310888 4.338846 3.010303 3.961907 2.841511 18 H 3.876858 4.977204 3.341043 4.240938 3.486348 19 C 3.225599 3.200714 4.395407 5.114285 2.588859 20 C 3.695869 3.755376 4.268908 4.752277 3.624472 21 O 4.660408 4.608465 5.050525 5.337130 4.783890 22 O 3.892165 3.708067 5.213616 5.921277 3.167588 23 O 3.785589 3.577185 4.753647 5.263235 3.570382 6 7 8 9 10 6 H 0.000000 7 C 3.881789 0.000000 8 H 4.980495 1.102403 0.000000 9 C 3.442190 3.562779 4.358116 0.000000 10 H 4.063514 3.018750 3.616088 1.088517 0.000000 11 C 2.186200 3.695630 4.696838 1.423797 2.262144 12 H 2.517242 4.149720 5.121359 2.154243 2.788712 13 C 2.193481 2.446882 3.435118 3.374217 3.412638 14 H 2.472877 2.807174 3.692204 4.414525 4.447981 15 H 2.562645 3.403510 4.310429 3.635097 3.758765 16 C 3.495480 1.447144 2.189917 3.325458 2.875780 17 H 3.865775 2.091430 2.679617 2.674243 2.069183 18 H 4.345302 2.132831 2.445803 4.350903 3.813149 19 C 2.523759 4.949500 5.964177 2.327283 3.389152 20 C 4.178475 4.704469 5.445944 1.448033 2.218054 21 O 5.360011 5.500174 6.087578 2.492728 2.931769 22 O 2.635769 5.838547 6.901668 3.532142 4.579798 23 O 3.727230 5.398401 6.291279 2.345795 3.363197 11 12 13 14 15 11 C 0.000000 12 H 1.123527 0.000000 13 C 2.593258 2.542920 0.000000 14 H 3.561647 3.535883 1.123703 0.000000 15 H 2.717663 2.186787 1.121154 1.802976 0.000000 16 C 3.183493 3.250404 1.513093 2.167916 2.161420 17 H 2.858632 2.849848 2.159583 3.095965 2.441297 18 H 4.188892 4.056303 2.175737 2.473292 2.532344 19 C 1.526782 2.201513 3.858671 4.640308 3.966858 20 C 2.342715 3.176515 4.656866 5.622444 4.941968 21 O 3.557716 4.342575 5.785971 6.749160 6.101112 22 O 2.513724 2.881152 4.421128 5.015235 4.420812 23 O 2.382123 3.198133 4.858968 5.702964 5.078224 16 17 18 19 20 16 C 0.000000 17 H 1.131949 0.000000 18 H 1.122202 1.809622 0.000000 19 C 4.633079 4.369963 5.659833 0.000000 20 C 4.702708 4.094260 5.759336 2.277538 0.000000 21 O 5.654103 4.973863 6.682666 3.379202 1.221638 22 O 5.460730 5.333408 6.425556 1.222827 3.424244 23 O 5.320423 4.900438 6.400357 1.381317 1.437162 21 22 23 21 O 0.000000 22 O 4.426846 0.000000 23 O 2.224028 2.236110 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 1.093630 -0.211427 1.383660 2 1 0 0.441870 -0.311677 2.267364 3 6 0 2.037180 0.840603 1.331003 4 1 0 2.142330 1.497337 2.211604 5 6 0 0.881825 -1.063260 0.244844 6 1 0 0.544845 -2.096969 0.538709 7 6 0 2.765374 1.069235 0.203023 8 1 0 3.464422 1.920898 0.167027 9 6 0 -0.638576 0.834833 -0.822440 10 1 0 0.090243 1.596955 -1.092367 11 6 0 -0.428355 -0.566311 -0.681716 12 1 0 -0.240269 -1.116823 -1.642900 13 6 0 2.104203 -1.123609 -0.658091 14 1 0 2.896387 -1.715675 -0.124602 15 1 0 1.875048 -1.670329 -1.609706 16 6 0 2.631990 0.255902 -0.986483 17 1 0 1.895256 0.770008 -1.675124 18 1 0 3.601552 0.181146 -1.546569 19 6 0 -1.696146 -1.064828 0.007669 20 6 0 -1.916609 1.188370 -0.240681 21 8 0 -2.610788 2.185878 -0.116215 22 8 0 -2.078415 -2.189147 0.299361 23 8 0 -2.525645 0.001778 0.294585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3633617 0.6210942 0.5153109 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 453.9871961354 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000605 -0.000876 0.008922 Ang= -1.03 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) = -0.262185139172E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9994 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 0.008342264 -0.005591722 -0.002301115 2 1 -0.000541365 -0.000951079 0.001183935 3 6 -0.004317982 -0.002048836 -0.006168639 4 1 -0.000261013 -0.000851019 0.000516442 5 6 -0.002063081 0.006089407 -0.001612518 6 1 0.000781386 0.000617763 -0.000102050 7 6 -0.013408105 0.023438153 -0.001974078 8 1 0.000789305 0.001018427 0.001093754 9 6 -0.005469925 0.013903848 -0.002660674 10 1 0.005654617 -0.005389912 -0.002184035 11 6 -0.003746065 -0.006311533 0.008853198 12 1 -0.004592244 0.000712729 0.002638856 13 6 0.001646927 -0.007713869 -0.002087289 14 1 0.000133444 -0.000070659 0.000549230 15 1 -0.000215783 -0.000145773 -0.001494746 16 6 0.015418533 -0.015872813 0.003702907 17 1 0.001999431 -0.000011290 0.001457438 18 1 -0.000520254 -0.000606417 0.000898362 19 6 0.002357061 0.000259762 -0.001279741 20 6 -0.001696479 -0.003347210 0.002556837 21 8 0.000643918 0.003979851 -0.000774507 22 8 -0.002167441 -0.000118917 0.000291687 23 8 0.001232852 -0.000988891 -0.001103253 ------------------------------------------------------------------- Cartesian Forces: Max 0.023438153 RMS 0.005439854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025281595 RMS 0.002705275 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 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 --- -0.06328 -0.00448 0.00443 0.00552 0.00992 Eigenvalues --- 0.01030 0.01236 0.01477 0.01712 0.02031 Eigenvalues --- 0.02168 0.02225 0.02616 0.02691 0.02913 Eigenvalues --- 0.03084 0.03119 0.03545 0.03598 0.03738 Eigenvalues --- 0.03839 0.03920 0.04191 0.04533 0.05413 Eigenvalues --- 0.05874 0.06088 0.06375 0.06817 0.07045 Eigenvalues --- 0.07731 0.08282 0.08740 0.09705 0.10059 Eigenvalues --- 0.10601 0.12672 0.13710 0.14463 0.17576 Eigenvalues --- 0.22277 0.24157 0.27910 0.30163 0.32573 Eigenvalues --- 0.34603 0.35559 0.37859 0.38922 0.39777 Eigenvalues --- 0.39938 0.40043 0.40497 0.40641 0.41624 Eigenvalues --- 0.42350 0.42726 0.44291 0.45605 0.55974 Eigenvalues --- 0.61915 0.93507 0.95124 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.53468 -0.47236 0.24776 0.22167 0.20414 A21 D18 D24 D17 D23 1 -0.13367 0.13046 0.12863 0.12771 0.12588 RFO step: Lambda0=8.952270851D-04 Lambda=-6.70114268D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.04649119 RMS(Int)= 0.00243677 Iteration 2 RMS(Cart)= 0.00300046 RMS(Int)= 0.00069456 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00069455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08365 -0.00056 0.00000 0.00137 0.00137 2.08502 R2 2.67236 0.00116 0.00000 0.01318 0.01337 2.68573 R3 2.71712 -0.00659 0.00000 -0.02276 -0.02299 2.69413 R4 2.08540 -0.00058 0.00000 -0.00078 -0.00078 2.08462 R5 2.57369 0.00532 0.00000 0.00184 0.00227 2.57596 R6 2.12833 -0.00084 0.00000 0.00031 0.00031 2.12863 R7 3.17454 -0.00922 0.00000 0.04476 0.04444 3.21898 R8 2.87409 -0.00014 0.00000 -0.01723 -0.01793 2.85615 R9 2.08324 0.00153 0.00000 -0.00313 -0.00313 2.08011 R10 6.73268 -0.00094 0.00000 0.22721 0.22771 6.96038 R11 2.73471 0.02528 0.00000 0.08294 0.08288 2.81758 R12 2.05700 -0.00369 0.00000 -0.00472 -0.00472 2.05228 R13 2.69059 0.00763 0.00000 0.00398 0.00539 2.69598 R14 2.73639 -0.00176 0.00000 0.00241 0.00304 2.73943 R15 2.12316 -0.00231 0.00000 -0.00963 -0.00963 2.11353 R16 2.88520 0.00146 0.00000 0.00358 0.00358 2.88878 R17 2.12349 0.00026 0.00000 0.00111 0.00111 2.12460 R18 2.11867 -0.00013 0.00000 -0.00132 -0.00132 2.11736 R19 2.85933 0.00377 0.00000 -0.00753 -0.00821 2.85112 R20 2.13907 0.00091 0.00000 -0.00152 -0.00152 2.13755 R21 2.12065 0.00076 0.00000 -0.00352 -0.00352 2.11714 R22 2.31081 0.00089 0.00000 0.00045 0.00045 2.31126 R23 2.61031 0.00095 0.00000 -0.00013 -0.00123 2.60908 R24 2.30856 0.00355 0.00000 0.00292 0.00292 2.31148 R25 2.71584 0.00057 0.00000 -0.00831 -0.00904 2.70680 A1 2.08504 -0.00188 0.00000 -0.01034 -0.00988 2.07516 A2 2.08730 -0.00252 0.00000 -0.00182 -0.00146 2.08584 A3 2.10543 0.00453 0.00000 0.01356 0.01265 2.11808 A4 2.06756 0.00050 0.00000 -0.00710 -0.00708 2.06048 A5 2.10885 -0.00127 0.00000 0.00679 0.00658 2.11543 A6 2.10603 0.00080 0.00000 0.00101 0.00104 2.10708 A7 1.96186 -0.00093 0.00000 0.00511 0.00499 1.96685 A8 1.95679 -0.00245 0.00000 -0.02769 -0.02799 1.92880 A9 1.95555 0.00454 0.00000 0.02440 0.02429 1.97984 A10 1.75389 0.00107 0.00000 -0.01822 -0.01852 1.73537 A11 1.93795 -0.00175 0.00000 -0.00775 -0.00771 1.93024 A12 1.88717 -0.00102 0.00000 0.01969 0.02001 1.90718 A13 2.08953 0.00336 0.00000 0.03784 0.03780 2.12733 A14 1.28335 -0.00276 0.00000 -0.04031 -0.04065 1.24270 A15 2.13784 -0.00428 0.00000 -0.04086 -0.04121 2.09663 A16 2.27480 0.00056 0.00000 0.06530 0.06435 2.33914 A17 2.05534 0.00091 0.00000 0.00313 0.00353 2.05887 A18 1.20079 -0.00055 0.00000 -0.03211 -0.03150 1.16928 A19 0.90918 0.00189 0.00000 0.05913 0.06060 0.96978 A20 1.46584 -0.00062 0.00000 -0.01474 -0.01562 1.45021 A21 2.36250 -0.00068 0.00000 -0.07461 -0.07605 2.28646 A22 2.23275 0.00047 0.00000 0.01409 0.01311 2.24586 A23 2.11722 -0.00063 0.00000 -0.01072 -0.00757 2.10964 A24 1.90802 0.00041 0.00000 -0.00650 -0.00872 1.89930 A25 2.04967 0.00173 0.00000 -0.00230 -0.00176 2.04791 A26 1.76843 -0.00310 0.00000 -0.03144 -0.03104 1.73739 A27 1.87757 0.00066 0.00000 -0.02823 -0.02947 1.84810 A28 2.00683 0.00229 0.00000 0.03149 0.03079 2.03762 A29 1.81661 -0.00245 0.00000 -0.00235 -0.00196 1.81465 A30 1.94476 0.00104 0.00000 0.03250 0.03155 1.97630 A31 1.88142 -0.00066 0.00000 -0.00533 -0.00506 1.87636 A32 1.93798 0.00043 0.00000 0.00564 0.00581 1.94378 A33 1.95306 -0.00062 0.00000 -0.00761 -0.00841 1.94465 A34 1.86515 0.00006 0.00000 0.00320 0.00309 1.86825 A35 1.91506 0.00043 0.00000 -0.00226 -0.00225 1.91281 A36 1.90887 0.00037 0.00000 0.00658 0.00698 1.91585 A37 1.94568 -0.00179 0.00000 0.00893 0.00842 1.95410 A38 1.88051 -0.00013 0.00000 -0.01369 -0.01346 1.86705 A39 1.94770 0.00176 0.00000 -0.00231 -0.00226 1.94545 A40 1.89557 0.00093 0.00000 0.00207 0.00234 1.89791 A41 1.92725 -0.00005 0.00000 0.00039 0.00046 1.92771 A42 1.86392 -0.00069 0.00000 0.00413 0.00401 1.86794 A43 2.30164 -0.00066 0.00000 -0.00019 -0.00048 2.30117 A44 1.91804 0.00101 0.00000 0.00482 0.00508 1.92312 A45 2.06313 -0.00033 0.00000 -0.00395 -0.00424 2.05889 A46 2.40657 -0.00231 0.00000 -0.01063 -0.01128 2.39528 A47 1.89872 0.00064 0.00000 0.01044 0.01175 1.91046 A48 1.97732 0.00167 0.00000 0.00022 -0.00044 1.97688 A49 1.88146 0.00041 0.00000 -0.00618 -0.00672 1.87474 D1 0.07040 0.00011 0.00000 0.04105 0.04079 0.11119 D2 -3.03028 -0.00058 0.00000 0.02149 0.02090 -3.00938 D3 3.09990 0.00130 0.00000 0.05543 0.05514 -3.12815 D4 -0.00078 0.00061 0.00000 0.03586 0.03525 0.03447 D5 -0.61272 0.00123 0.00000 -0.03258 -0.03271 -0.64543 D6 1.34801 0.00049 0.00000 -0.06906 -0.06930 1.27872 D7 -2.80945 0.00069 0.00000 -0.04579 -0.04630 -2.85575 D8 2.64111 -0.00001 0.00000 -0.04643 -0.04661 2.59450 D9 -1.68134 -0.00075 0.00000 -0.08291 -0.08320 -1.76454 D10 0.44438 -0.00055 0.00000 -0.05964 -0.06020 0.38418 D11 3.09581 0.00038 0.00000 0.03502 0.03531 3.13112 D12 0.87092 0.00087 0.00000 -0.02289 -0.02188 0.84904 D13 -0.01145 0.00076 0.00000 0.03103 0.03046 0.01901 D14 -0.00396 -0.00032 0.00000 0.01521 0.01508 0.01111 D15 -2.22885 0.00017 0.00000 -0.04270 -0.04212 -2.27097 D16 -3.11123 0.00006 0.00000 0.01122 0.01023 -3.10100 D17 0.64615 0.00018 0.00000 0.00620 0.00572 0.65187 D18 2.84714 0.00178 0.00000 0.02057 0.01987 2.86701 D19 -1.39374 0.00178 0.00000 0.03160 0.03061 -1.36313 D20 2.73328 -0.00138 0.00000 -0.01056 -0.01033 2.72295 D21 -1.34893 0.00021 0.00000 0.00381 0.00383 -1.34510 D22 0.69338 0.00021 0.00000 0.01484 0.01456 0.70795 D23 -1.51823 -0.00322 0.00000 -0.02027 -0.02028 -1.53850 D24 0.68276 -0.00163 0.00000 -0.00590 -0.00612 0.67663 D25 2.72507 -0.00162 0.00000 0.00513 0.00461 2.72968 D26 1.24503 0.00008 0.00000 0.02177 0.02171 1.26674 D27 -3.00067 0.00000 0.00000 0.02559 0.02564 -2.97502 D28 -0.86224 0.00036 0.00000 0.03275 0.03283 -0.82941 D29 -0.96470 -0.00084 0.00000 0.00207 0.00198 -0.96273 D30 1.07279 -0.00091 0.00000 0.00589 0.00590 1.07870 D31 -3.07197 -0.00056 0.00000 0.01305 0.01309 -3.05888 D32 -2.87303 -0.00072 0.00000 0.01692 0.01715 -2.85588 D33 -0.83554 -0.00079 0.00000 0.02075 0.02108 -0.81446 D34 1.30289 -0.00044 0.00000 0.02790 0.02827 1.33115 D35 2.30462 0.00317 0.00000 0.02733 0.02546 2.33008 D36 -1.36186 0.00225 0.00000 -0.01077 -0.01134 -1.37320 D37 0.58453 0.00201 0.00000 -0.05698 -0.05562 0.52891 D38 0.29243 0.00092 0.00000 0.00498 0.00339 0.29583 D39 2.90914 0.00000 0.00000 -0.03312 -0.03341 2.87573 D40 -1.42766 -0.00024 0.00000 -0.07932 -0.07769 -1.50535 D41 -1.61051 0.00021 0.00000 0.03308 0.03280 -1.57771 D42 1.00620 -0.00071 0.00000 -0.00502 -0.00401 1.00219 D43 2.95258 -0.00095 0.00000 -0.05123 -0.04828 2.90430 D44 -0.42222 -0.00009 0.00000 -0.05962 -0.05918 -0.48140 D45 1.65604 -0.00007 0.00000 -0.06046 -0.05991 1.59612 D46 -2.58627 0.00000 0.00000 -0.06504 -0.06439 -2.65066 D47 2.75306 0.00024 0.00000 -0.06421 -0.06453 2.68853 D48 -1.45187 0.00025 0.00000 -0.06505 -0.06526 -1.51713 D49 0.58901 0.00033 0.00000 -0.06963 -0.06974 0.51928 D50 -1.34011 0.00057 0.00000 -0.00232 -0.00298 -1.34309 D51 0.73814 0.00059 0.00000 -0.00316 -0.00372 0.73443 D52 2.77902 0.00066 0.00000 -0.00774 -0.00819 2.77083 D53 0.32592 -0.00074 0.00000 -0.01583 -0.01651 0.30941 D54 -1.75237 0.00021 0.00000 0.00303 0.00218 -1.75019 D55 2.39858 -0.00071 0.00000 -0.05452 -0.05586 2.34272 D56 0.85096 0.00125 0.00000 0.05531 0.05610 0.90706 D57 -1.22733 0.00219 0.00000 0.07417 0.07479 -1.15254 D58 2.92362 0.00127 0.00000 0.01662 0.01675 2.94037 D59 -2.05049 0.00015 0.00000 0.07203 0.07234 -1.97815 D60 2.15440 0.00110 0.00000 0.09090 0.09103 2.24543 D61 0.02217 0.00018 0.00000 0.03335 0.03299 0.05515 D62 1.42601 0.00049 0.00000 0.03116 0.03009 1.45610 D63 -1.75652 0.00038 0.00000 0.03222 0.03089 -1.72563 D64 0.27496 -0.00155 0.00000 -0.02899 -0.02863 0.24633 D65 -2.90757 -0.00167 0.00000 -0.02793 -0.02783 -2.93540 D66 -3.08801 -0.00038 0.00000 -0.04042 -0.03999 -3.12800 D67 0.01264 -0.00049 0.00000 -0.03936 -0.03918 -0.02654 D68 -1.03676 0.00208 0.00000 -0.00760 -0.00681 -1.04356 D69 2.13512 0.00119 0.00000 -0.03579 -0.03506 2.10006 D70 3.05960 0.00109 0.00000 0.01144 0.01141 3.07101 D71 -0.05171 0.00020 0.00000 -0.01674 -0.01684 -0.06855 D72 0.88688 -0.00071 0.00000 -0.04405 -0.04465 0.84224 D73 -2.22443 -0.00160 0.00000 -0.07223 -0.07290 -2.29732 D74 0.84540 -0.00221 0.00000 0.02412 0.02432 0.86972 D75 -1.22387 -0.00158 0.00000 0.03430 0.03437 -1.18950 D76 3.02096 -0.00126 0.00000 0.02788 0.02788 3.04884 D77 -1.24221 -0.00127 0.00000 0.03719 0.03742 -1.20480 D78 2.97170 -0.00064 0.00000 0.04737 0.04747 3.01917 D79 0.93335 -0.00032 0.00000 0.04095 0.04097 0.97432 D80 3.00032 -0.00182 0.00000 0.03080 0.03091 3.03123 D81 0.93105 -0.00118 0.00000 0.04098 0.04097 0.97202 D82 -1.10730 -0.00087 0.00000 0.03456 0.03447 -1.07284 D83 0.06021 -0.00042 0.00000 -0.00691 -0.00669 0.05352 D84 -3.05580 -0.00116 0.00000 -0.03077 -0.03056 -3.08636 D85 -0.04596 0.00058 0.00000 0.02794 0.02778 -0.01818 D86 3.06575 0.00041 0.00000 0.02836 0.02800 3.09375 Item Value Threshold Converged? Maximum Force 0.025282 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.233002 0.001800 NO RMS Displacement 0.047649 0.001200 NO Predicted change in Energy=-3.119670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971580 1.351214 1.041610 2 1 0 -2.633019 1.388241 0.159285 3 6 0 -1.906333 2.482784 1.899034 4 1 0 -2.601535 3.318076 1.709611 5 6 0 -1.117528 0.225702 1.232290 6 1 0 -1.597861 -0.742818 0.915936 7 6 0 -0.996468 2.549917 2.911846 8 1 0 -0.929637 3.424868 3.576402 9 6 0 0.738463 1.543583 -0.177464 10 1 0 1.093786 2.310497 0.504463 11 6 0 0.179807 0.267183 0.129197 12 1 0 0.859781 -0.476430 0.614552 13 6 0 -0.573677 0.115100 2.638119 14 1 0 -1.419349 -0.211250 3.303222 15 1 0 0.221184 -0.671526 2.707691 16 6 0 -0.028731 1.435584 3.123577 17 1 0 0.899540 1.686723 2.527988 18 1 0 0.281070 1.360126 4.197586 19 6 0 -0.389273 -0.216715 -1.204537 20 6 0 0.463366 1.852956 -1.566735 21 8 0 0.699866 2.764148 -2.347741 22 8 0 -0.919398 -1.269246 -1.531693 23 8 0 -0.242324 0.761136 -2.168101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103345 0.000000 3 C 1.421227 2.180097 0.000000 4 H 2.170625 2.475634 1.103131 0.000000 5 C 1.425672 2.190787 2.482172 3.463074 0.000000 6 H 2.130829 2.487064 3.386171 4.257716 1.126425 7 C 2.426008 3.406520 1.363140 2.147481 2.870111 8 H 3.436693 4.327360 2.157550 2.508297 3.970494 9 C 2.977831 3.391817 3.491259 4.226755 2.677484 10 H 3.256565 3.854709 3.312888 4.015344 3.125062 11 C 2.576060 3.028146 3.520397 4.420579 1.703412 12 H 3.396949 3.985464 4.249498 5.251489 2.187314 13 C 2.455800 3.465025 2.815697 3.902997 1.511411 14 H 2.803773 3.730376 3.076803 4.048863 2.137938 15 H 3.416945 4.345513 3.889721 4.988068 2.184943 16 C 2.848924 3.946085 2.474172 3.487462 2.495248 17 H 3.250418 4.263662 2.983659 3.948237 2.807486 18 H 3.877460 4.980018 3.365774 4.281705 3.469290 19 C 3.163427 3.077384 4.384167 5.087347 2.581514 20 C 3.603355 3.575291 4.245434 4.719601 3.603016 21 O 4.541002 4.391631 4.990644 5.260056 4.750079 22 O 3.820443 3.585826 5.178963 5.863374 3.148608 23 O 3.693340 3.394910 4.719596 5.209652 3.551807 6 7 8 9 10 6 H 0.000000 7 C 3.897106 0.000000 8 H 4.989410 1.100745 0.000000 9 C 3.446965 3.683277 4.518108 0.000000 10 H 4.091089 3.197182 3.843549 1.086018 0.000000 11 C 2.190700 3.786507 4.804692 1.426652 2.269651 12 H 2.490341 4.228711 5.214853 2.173122 2.798900 13 C 2.179654 2.486365 3.458561 3.419032 3.486070 14 H 2.452257 2.820646 3.679103 4.455419 4.528587 15 H 2.554289 3.449935 4.342751 3.674017 3.808951 16 C 3.475815 1.491001 2.230231 3.390741 2.980818 17 H 3.839062 2.118324 2.732436 2.714020 2.126377 18 H 4.326891 2.168140 2.472820 4.402718 3.899086 19 C 2.496773 4.996753 6.034111 2.329231 3.392189 20 C 4.141299 4.761781 5.555468 1.449643 2.212835 21 O 5.313186 5.530524 6.179587 2.490255 2.914797 22 O 2.593902 5.859777 6.937395 3.534749 4.584038 23 O 3.689261 5.438229 6.369237 2.353041 3.365755 11 12 13 14 15 11 C 0.000000 12 H 1.118434 0.000000 13 C 2.624034 2.549418 0.000000 14 H 3.586172 3.534643 1.124290 0.000000 15 H 2.744361 2.197066 1.120457 1.804954 0.000000 16 C 3.221019 3.277264 1.508746 2.162904 2.162252 17 H 2.878768 2.888260 2.156964 3.095243 2.460447 18 H 4.213855 4.067675 2.170857 2.482042 2.520116 19 C 1.528677 2.221862 3.861361 4.623956 3.985603 20 C 2.339074 3.215773 4.666519 5.614449 4.970149 21 O 3.555350 4.393415 5.787759 6.728851 6.131099 22 O 2.515436 2.898345 4.407184 4.974506 4.430640 23 O 2.387418 3.238729 4.860752 5.680343 5.103010 16 17 18 19 20 16 C 0.000000 17 H 1.131142 0.000000 18 H 1.120342 1.810174 0.000000 19 C 4.646789 4.383589 5.667338 0.000000 20 C 4.734489 4.121242 5.788222 2.267536 0.000000 21 O 5.677258 4.997344 6.707307 3.373230 1.223181 22 O 5.457191 5.341095 6.417115 1.223064 3.414881 23 O 5.338761 4.920754 6.415194 1.380668 1.432379 21 22 23 21 O 0.000000 22 O 4.422241 0.000000 23 O 2.220821 2.232912 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 1.026265 -0.138782 1.340095 2 1 0 0.309617 -0.176899 2.178147 3 6 0 2.007099 0.889567 1.321393 4 1 0 2.083710 1.549597 2.201954 5 6 0 0.877103 -1.041704 0.246925 6 1 0 0.527454 -2.062305 0.570889 7 6 0 2.815276 1.075125 0.239465 8 1 0 3.571913 1.874010 0.209076 9 6 0 -0.671802 0.806973 -0.915917 10 1 0 0.028113 1.568392 -1.247272 11 6 0 -0.446447 -0.588774 -0.725022 12 1 0 -0.220042 -1.191775 -1.639366 13 6 0 2.114012 -1.152165 -0.614595 14 1 0 2.881339 -1.731651 -0.031987 15 1 0 1.908263 -1.730119 -1.552178 16 6 0 2.665276 0.208058 -0.964187 17 1 0 1.937859 0.727912 -1.657079 18 1 0 3.632777 0.107271 -1.520019 19 6 0 -1.694152 -1.065828 0.018285 20 6 0 -1.918016 1.171940 -0.271545 21 8 0 -2.590897 2.182859 -0.125106 22 8 0 -2.056375 -2.178462 0.374270 23 8 0 -2.516313 0.005490 0.305643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3634909 0.6202999 0.5155374 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 453.7926580049 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012496 0.002700 0.000288 Ang= 1.47 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) = -0.271795958541E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9994 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 0.003958274 -0.000162462 0.001733547 2 1 -0.000745503 -0.000790729 0.001147970 3 6 0.000743541 -0.001747184 -0.000758258 4 1 0.000031405 -0.000499401 0.000165822 5 6 -0.006654738 0.002768037 -0.004173739 6 1 0.000883909 0.000221441 -0.001327849 7 6 0.002836123 -0.009068995 -0.003576378 8 1 0.000740667 -0.000540137 -0.000707791 9 6 -0.010927930 0.003384738 -0.002104963 10 1 0.006128881 -0.005177374 -0.000507503 11 6 0.002149713 0.001487248 0.003150869 12 1 -0.002579625 0.000783446 0.001481564 13 6 0.000549255 -0.003105653 0.000306580 14 1 0.000306128 -0.000755526 0.001079732 15 1 0.000333931 0.000000881 -0.001269711 16 6 -0.000118578 0.011586519 0.001289092 17 1 0.000494870 0.000208555 0.001847633 18 1 -0.001623032 0.000507971 0.000759937 19 6 0.000949437 -0.002704483 0.000825637 20 6 0.002529569 0.002733089 -0.000690067 21 8 0.000231112 0.002297919 0.000557921 22 8 -0.001058341 -0.000410264 0.000640779 23 8 0.000840931 -0.001017636 0.000129176 ------------------------------------------------------------------- Cartesian Forces: Max 0.011586519 RMS 0.002990887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008429980 RMS 0.001287746 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06375 -0.00753 0.00445 0.00551 0.00963 Eigenvalues --- 0.01007 0.01379 0.01488 0.01716 0.02045 Eigenvalues --- 0.02187 0.02268 0.02612 0.02678 0.02975 Eigenvalues --- 0.03026 0.03107 0.03550 0.03599 0.03729 Eigenvalues --- 0.03832 0.03996 0.04177 0.04551 0.05459 Eigenvalues --- 0.05849 0.06083 0.06396 0.06977 0.07034 Eigenvalues --- 0.07776 0.08259 0.08720 0.09699 0.10081 Eigenvalues --- 0.10570 0.12541 0.13675 0.14404 0.17716 Eigenvalues --- 0.22212 0.24262 0.29568 0.30327 0.32551 Eigenvalues --- 0.34586 0.35446 0.37874 0.38913 0.39779 Eigenvalues --- 0.39937 0.40035 0.40522 0.40665 0.41698 Eigenvalues --- 0.42327 0.42701 0.44396 0.45589 0.55814 Eigenvalues --- 0.61819 0.93502 0.95120 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.54077 -0.48959 0.23820 0.20261 0.19320 A21 D17 D18 D23 D24 1 -0.13304 0.12843 0.12738 0.12676 0.12571 RFO step: Lambda0=9.305939773D-05 Lambda=-8.62089604D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04950255 RMS(Int)= 0.00193871 Iteration 2 RMS(Cart)= 0.00249178 RMS(Int)= 0.00063832 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00063831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08502 -0.00050 0.00000 0.00070 0.00070 2.08572 R2 2.68573 -0.00258 0.00000 -0.00081 -0.00113 2.68460 R3 2.69413 -0.00461 0.00000 -0.04003 -0.04027 2.65386 R4 2.08462 -0.00043 0.00000 -0.00088 -0.00088 2.08374 R5 2.57596 -0.00107 0.00000 -0.02081 -0.02090 2.55506 R6 2.12863 -0.00019 0.00000 -0.00064 -0.00064 2.12800 R7 3.21898 -0.00205 0.00000 0.03933 0.04035 3.25933 R8 2.85615 0.00239 0.00000 0.01323 0.01331 2.86946 R9 2.08011 -0.00081 0.00000 0.00238 0.00238 2.08248 R10 6.96038 -0.00127 0.00000 0.21411 0.21357 7.17395 R11 2.81758 -0.00843 0.00000 -0.05774 -0.05758 2.76000 R12 2.05228 -0.00197 0.00000 -0.00175 -0.00175 2.05053 R13 2.69598 0.00040 0.00000 -0.00356 -0.00187 2.69411 R14 2.73943 -0.00070 0.00000 -0.00073 -0.00041 2.73901 R15 2.11353 -0.00145 0.00000 -0.00774 -0.00774 2.10579 R16 2.88878 -0.00055 0.00000 -0.00388 -0.00401 2.88477 R17 2.12460 0.00063 0.00000 0.00019 0.00019 2.12479 R18 2.11736 0.00016 0.00000 -0.00172 -0.00172 2.11564 R19 2.85112 0.00314 0.00000 0.02308 0.02235 2.87346 R20 2.13755 -0.00052 0.00000 -0.00156 -0.00156 2.13599 R21 2.11714 0.00025 0.00000 0.00030 0.00030 2.11744 R22 2.31126 0.00064 0.00000 0.00023 0.00023 2.31148 R23 2.60908 0.00185 0.00000 0.00176 0.00138 2.61047 R24 2.31148 0.00140 0.00000 0.00002 0.00002 2.31150 R25 2.70680 0.00184 0.00000 0.01422 0.01411 2.72091 A1 2.07516 0.00021 0.00000 -0.00388 -0.00379 2.07137 A2 2.08584 -0.00004 0.00000 0.00730 0.00747 2.09331 A3 2.11808 -0.00014 0.00000 -0.00262 -0.00293 2.11515 A4 2.06048 -0.00020 0.00000 0.00271 0.00268 2.06317 A5 2.11543 0.00017 0.00000 -0.01398 -0.01431 2.10112 A6 2.10708 0.00003 0.00000 0.01182 0.01179 2.11887 A7 1.96685 0.00033 0.00000 0.00799 0.00808 1.97493 A8 1.92880 0.00077 0.00000 0.01060 0.01040 1.93920 A9 1.97984 -0.00017 0.00000 0.01593 0.01548 1.99532 A10 1.73537 -0.00054 0.00000 -0.01934 -0.01946 1.71591 A11 1.93024 0.00032 0.00000 0.00263 0.00199 1.93223 A12 1.90718 -0.00076 0.00000 -0.02334 -0.02247 1.88470 A13 2.12733 0.00024 0.00000 -0.01348 -0.01468 2.11265 A14 1.24270 0.00022 0.00000 0.01336 0.01394 1.25665 A15 2.09663 0.00242 0.00000 0.03536 0.03445 2.13107 A16 2.33914 -0.00033 0.00000 0.05251 0.05303 2.39217 A17 2.05887 -0.00266 0.00000 -0.02184 -0.01975 2.03912 A18 1.16928 0.00152 0.00000 -0.03033 -0.03017 1.13911 A19 0.96978 0.00169 0.00000 0.09323 0.09368 1.06346 A20 1.45021 -0.00227 0.00000 -0.06422 -0.06445 1.38576 A21 2.28646 0.00092 0.00000 -0.02354 -0.02434 2.26211 A22 2.24586 -0.00102 0.00000 -0.01492 -0.01620 2.22966 A23 2.10964 -0.00055 0.00000 0.01478 0.01665 2.12630 A24 1.89930 0.00189 0.00000 0.01038 0.00888 1.90818 A25 2.04791 0.00159 0.00000 0.04392 0.04497 2.09289 A26 1.73739 -0.00131 0.00000 -0.08349 -0.08365 1.65374 A27 1.84810 -0.00085 0.00000 -0.01509 -0.01619 1.83191 A28 2.03762 0.00073 0.00000 0.03963 0.03979 2.07741 A29 1.81465 -0.00022 0.00000 -0.00115 -0.00105 1.81360 A30 1.97630 -0.00006 0.00000 0.01324 0.01142 1.98773 A31 1.87636 0.00011 0.00000 -0.00208 -0.00184 1.87452 A32 1.94378 0.00009 0.00000 0.00384 0.00429 1.94807 A33 1.94465 -0.00059 0.00000 -0.00586 -0.00706 1.93760 A34 1.86825 -0.00010 0.00000 0.00533 0.00514 1.87339 A35 1.91281 -0.00009 0.00000 0.00027 0.00069 1.91350 A36 1.91585 0.00059 0.00000 -0.00107 -0.00079 1.91505 A37 1.95410 -0.00142 0.00000 -0.03130 -0.03083 1.92327 A38 1.86705 0.00001 0.00000 0.01172 0.01141 1.87846 A39 1.94545 0.00014 0.00000 0.01573 0.01559 1.96103 A40 1.89791 0.00090 0.00000 0.00275 0.00218 1.90008 A41 1.92771 0.00072 0.00000 0.00549 0.00595 1.93366 A42 1.86794 -0.00030 0.00000 -0.00320 -0.00327 1.86467 A43 2.30117 -0.00038 0.00000 -0.00041 -0.00039 2.30078 A44 1.92312 -0.00067 0.00000 -0.00318 -0.00324 1.91988 A45 2.05889 0.00105 0.00000 0.00360 0.00361 2.06251 A46 2.39528 -0.00094 0.00000 -0.00429 -0.00460 2.39068 A47 1.91046 -0.00192 0.00000 -0.01478 -0.01420 1.89626 A48 1.97688 0.00287 0.00000 0.01937 0.01906 1.99593 A49 1.87474 0.00092 0.00000 0.00644 0.00634 1.88108 D1 0.11119 -0.00004 0.00000 0.04194 0.04206 0.15326 D2 -3.00938 -0.00033 0.00000 0.01224 0.01292 -2.99645 D3 -3.12815 0.00035 0.00000 0.05193 0.05187 -3.07627 D4 0.03447 0.00006 0.00000 0.02223 0.02273 0.05720 D5 -0.64543 0.00098 0.00000 -0.01896 -0.01880 -0.66423 D6 1.27872 0.00095 0.00000 -0.03189 -0.03194 1.24677 D7 -2.85575 0.00041 0.00000 -0.04282 -0.04214 -2.89788 D8 2.59450 0.00057 0.00000 -0.02839 -0.02810 2.56640 D9 -1.76454 0.00054 0.00000 -0.04132 -0.04125 -1.80579 D10 0.38418 0.00000 0.00000 -0.05225 -0.05144 0.33274 D11 3.13112 0.00010 0.00000 0.04494 0.04440 -3.10766 D12 0.84904 0.00036 0.00000 -0.02295 -0.02375 0.82529 D13 0.01901 0.00020 0.00000 0.04367 0.04385 0.06286 D14 0.01111 -0.00019 0.00000 0.01457 0.01444 0.02555 D15 -2.27097 0.00007 0.00000 -0.05332 -0.05371 -2.32468 D16 -3.10100 -0.00010 0.00000 0.01330 0.01389 -3.08711 D17 0.65187 -0.00090 0.00000 0.00900 0.00936 0.66123 D18 2.86701 -0.00003 0.00000 0.02128 0.02053 2.88754 D19 -1.36313 -0.00092 0.00000 -0.00352 -0.00297 -1.36610 D20 2.72295 -0.00051 0.00000 0.01226 0.01247 2.73542 D21 -1.34510 0.00036 0.00000 0.02454 0.02364 -1.32146 D22 0.70795 -0.00052 0.00000 -0.00026 0.00013 0.70808 D23 -1.53850 -0.00068 0.00000 -0.00213 -0.00152 -1.54002 D24 0.67663 0.00019 0.00000 0.01015 0.00964 0.68628 D25 2.72968 -0.00069 0.00000 -0.01465 -0.01386 2.71583 D26 1.26674 0.00012 0.00000 0.02215 0.02197 1.28871 D27 -2.97502 0.00011 0.00000 0.02945 0.02946 -2.94556 D28 -0.82941 0.00051 0.00000 0.02661 0.02643 -0.80298 D29 -0.96273 -0.00045 0.00000 -0.00382 -0.00377 -0.96649 D30 1.07870 -0.00046 0.00000 0.00348 0.00373 1.08242 D31 -3.05888 -0.00006 0.00000 0.00064 0.00070 -3.05818 D32 -2.85588 0.00042 0.00000 0.02962 0.02931 -2.82657 D33 -0.81446 0.00041 0.00000 0.03692 0.03680 -0.77765 D34 1.33115 0.00081 0.00000 0.03408 0.03377 1.36493 D35 2.33008 0.00121 0.00000 0.05988 0.05908 2.38917 D36 -1.37320 0.00052 0.00000 0.00542 0.00558 -1.36762 D37 0.52891 0.00121 0.00000 -0.04110 -0.03961 0.48930 D38 0.29583 0.00071 0.00000 0.06114 0.05930 0.35512 D39 2.87573 0.00002 0.00000 0.00668 0.00579 2.88152 D40 -1.50535 0.00071 0.00000 -0.03984 -0.03940 -1.54475 D41 -1.57771 0.00304 0.00000 0.12586 0.12535 -1.45237 D42 1.00219 0.00235 0.00000 0.07141 0.07184 1.07403 D43 2.90430 0.00304 0.00000 0.02489 0.02665 2.93095 D44 -0.48140 0.00008 0.00000 -0.06113 -0.06138 -0.54278 D45 1.59612 0.00038 0.00000 -0.06831 -0.06927 1.52686 D46 -2.65066 0.00010 0.00000 -0.05673 -0.05762 -2.70828 D47 2.68853 0.00013 0.00000 -0.06244 -0.06194 2.62659 D48 -1.51713 0.00042 0.00000 -0.06963 -0.06983 -1.58696 D49 0.51928 0.00015 0.00000 -0.05804 -0.05818 0.46110 D50 -1.34309 0.00058 0.00000 -0.01044 -0.00815 -1.35124 D51 0.73443 0.00087 0.00000 -0.01762 -0.01603 0.71840 D52 2.77083 0.00059 0.00000 -0.00604 -0.00438 2.76645 D53 0.30941 0.00101 0.00000 -0.00860 -0.00789 0.30151 D54 -1.75019 0.00089 0.00000 0.03800 0.03798 -1.71221 D55 2.34272 0.00065 0.00000 -0.00468 -0.00438 2.33834 D56 0.90706 0.00200 0.00000 0.08569 0.08630 0.99336 D57 -1.15254 0.00187 0.00000 0.13228 0.13218 -1.02036 D58 2.94037 0.00163 0.00000 0.08960 0.08982 3.03018 D59 -1.97815 0.00056 0.00000 0.03731 0.03794 -1.94021 D60 2.24543 0.00044 0.00000 0.08391 0.08382 2.32925 D61 0.05515 0.00020 0.00000 0.04123 0.04146 0.09661 D62 1.45610 0.00065 0.00000 0.04005 0.04011 1.49621 D63 -1.72563 0.00074 0.00000 0.05085 0.05089 -1.67473 D64 0.24633 -0.00155 0.00000 -0.08993 -0.09029 0.15605 D65 -2.93540 -0.00146 0.00000 -0.07912 -0.07950 -3.01490 D66 -3.12800 -0.00037 0.00000 -0.05112 -0.05094 3.10424 D67 -0.02654 -0.00028 0.00000 -0.04031 -0.04016 -0.06670 D68 -1.04356 0.00156 0.00000 0.02193 0.02247 -1.02109 D69 2.10006 0.00137 0.00000 0.01321 0.01388 2.11394 D70 3.07101 0.00026 0.00000 -0.02059 -0.02069 3.05033 D71 -0.06855 0.00007 0.00000 -0.02931 -0.02928 -0.09783 D72 0.84224 -0.00047 0.00000 -0.07845 -0.07877 0.76347 D73 -2.29732 -0.00065 0.00000 -0.08717 -0.08736 -2.38469 D74 0.86972 -0.00099 0.00000 0.01440 0.01402 0.88374 D75 -1.18950 -0.00073 0.00000 0.01693 0.01690 -1.17260 D76 3.04884 -0.00131 0.00000 0.01603 0.01613 3.06497 D77 -1.20480 -0.00071 0.00000 0.02046 0.02023 -1.18456 D78 3.01917 -0.00044 0.00000 0.02299 0.02311 3.04228 D79 0.97432 -0.00103 0.00000 0.02209 0.02234 0.99666 D80 3.03123 -0.00087 0.00000 0.01447 0.01405 3.04528 D81 0.97202 -0.00061 0.00000 0.01700 0.01693 0.98894 D82 -1.07284 -0.00119 0.00000 0.01610 0.01616 -1.05668 D83 0.05352 -0.00018 0.00000 0.00577 0.00583 0.05935 D84 -3.08636 -0.00034 0.00000 -0.00158 -0.00143 -3.08779 D85 -0.01818 0.00028 0.00000 0.02044 0.02022 0.00204 D86 3.09375 0.00028 0.00000 0.02804 0.02789 3.12165 Item Value Threshold Converged? Maximum Force 0.008430 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.305150 0.001800 NO RMS Displacement 0.050645 0.001200 NO Predicted change in Energy=-3.359632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974196 1.362415 1.043587 2 1 0 -2.618053 1.420644 0.149021 3 6 0 -1.938990 2.470743 1.931597 4 1 0 -2.664082 3.286734 1.775791 5 6 0 -1.132677 0.253745 1.230473 6 1 0 -1.600912 -0.717379 0.905287 7 6 0 -1.042359 2.508595 2.942901 8 1 0 -1.026287 3.347696 3.657086 9 6 0 0.802350 1.518703 -0.223960 10 1 0 1.255264 2.242600 0.445568 11 6 0 0.185337 0.279883 0.118284 12 1 0 0.780910 -0.488557 0.662840 13 6 0 -0.561188 0.131529 2.631961 14 1 0 -1.392122 -0.216476 3.304792 15 1 0 0.251401 -0.637063 2.680433 16 6 0 -0.031990 1.469549 3.123683 17 1 0 0.868719 1.756431 2.503975 18 1 0 0.315885 1.393518 4.186098 19 6 0 -0.402477 -0.214210 -1.201077 20 6 0 0.503259 1.838079 -1.605761 21 8 0 0.736006 2.753919 -2.382460 22 8 0 -0.963787 -1.257957 -1.503903 23 8 0 -0.239866 0.746715 -2.180077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103717 0.000000 3 C 1.420630 2.177478 0.000000 4 H 2.171420 2.476043 1.102667 0.000000 5 C 1.404361 2.176588 2.461056 3.441162 0.000000 6 H 2.117549 2.485490 3.366264 4.233324 1.126087 7 C 2.406125 3.387065 1.352079 2.144209 2.832828 8 H 3.416175 4.307409 2.139951 2.495067 3.933485 9 C 3.056191 3.442075 3.614934 4.375052 2.731268 10 H 3.400259 3.970659 3.530381 4.268604 3.205290 11 C 2.586821 3.026760 3.549751 4.461801 1.724764 12 H 3.340909 3.932176 4.214861 5.230626 2.129562 13 C 2.456543 3.472392 2.803707 3.887224 1.518455 14 H 2.818644 3.760579 3.066899 4.028424 2.142712 15 H 3.410346 4.344649 3.875181 4.971378 2.193535 16 C 2.847883 3.941919 2.461729 3.470862 2.504783 17 H 3.220271 4.220917 2.953149 3.918260 2.808106 18 H 3.888549 4.990663 3.365658 4.274816 3.483265 19 C 3.161418 3.066641 4.402668 5.121836 2.581591 20 C 3.658289 3.605010 4.344853 4.854435 3.637393 21 O 4.584678 4.408597 5.083983 5.397735 4.774530 22 O 3.791699 3.555792 5.163030 5.856757 3.128990 23 O 3.712007 3.396270 4.771285 5.289367 3.559774 6 7 8 9 10 6 H 0.000000 7 C 3.856262 0.000000 8 H 4.942412 1.102003 0.000000 9 C 3.471444 3.796293 4.663866 0.000000 10 H 4.138908 3.403894 4.091523 1.085093 0.000000 11 C 2.191937 3.801691 4.837627 1.425661 2.259229 12 H 2.405039 4.184006 5.191176 2.194531 2.780546 13 C 2.187025 2.445128 3.407481 3.455397 3.540683 14 H 2.460106 2.771156 3.600176 4.503181 4.607697 15 H 2.566838 3.411432 4.297051 3.658739 3.780850 16 C 3.487901 1.460529 2.191023 3.450398 3.070331 17 H 3.843776 2.100149 2.729989 2.739078 2.150074 18 H 4.346690 2.152618 2.429011 4.438572 3.949042 19 C 2.475114 4.999567 6.056242 2.325802 3.390496 20 C 4.154908 4.850654 5.684718 1.449424 2.221959 21 O 5.321689 5.619808 6.319365 2.487827 2.920415 22 O 2.549970 5.828134 6.917497 3.530912 4.580232 23 O 3.676342 5.476597 6.438636 2.347036 3.371513 11 12 13 14 15 11 C 0.000000 12 H 1.114338 0.000000 13 C 2.626382 2.462351 0.000000 14 H 3.590067 3.431619 1.124393 0.000000 15 H 2.722088 2.091200 1.119546 1.807730 0.000000 16 C 3.239593 3.248189 1.520572 2.173808 2.171312 17 H 2.887685 2.904730 2.168252 3.105651 2.478110 18 H 4.219518 4.021417 2.185683 2.507203 2.528724 19 C 1.526554 2.224827 3.851871 4.613269 3.958848 20 C 2.345501 3.261422 4.690805 5.650415 4.955927 21 O 3.560591 4.448541 5.805520 6.759956 6.112814 22 O 2.513350 2.886299 4.381568 4.938795 4.401234 23 O 2.383526 3.263443 4.861833 5.686758 5.077475 16 17 18 19 20 16 C 0.000000 17 H 1.130316 0.000000 18 H 1.120501 1.807447 0.000000 19 C 4.655733 4.384835 5.667670 0.000000 20 C 4.773881 4.126761 5.811916 2.279477 0.000000 21 O 5.705878 4.988973 6.721097 3.391401 1.223191 22 O 5.451797 5.339260 6.406559 1.223184 3.427541 23 O 5.356825 4.918215 6.423037 1.381399 1.439843 21 22 23 21 O 0.000000 22 O 4.444807 0.000000 23 O 2.241016 2.236065 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 1.046479 -0.159882 1.330467 2 1 0 0.325089 -0.200939 2.164795 3 6 0 2.052855 0.842660 1.348009 4 1 0 2.169098 1.448604 2.261899 5 6 0 0.894870 -1.019004 0.229942 6 1 0 0.543563 -2.049462 0.517709 7 6 0 2.847229 1.033203 0.270615 8 1 0 3.651899 1.786027 0.283817 9 6 0 -0.744145 0.824896 -0.942018 10 1 0 -0.090983 1.585717 -1.356694 11 6 0 -0.455709 -0.556275 -0.737853 12 1 0 -0.161879 -1.182203 -1.611710 13 6 0 2.113023 -1.099679 -0.672997 14 1 0 2.890791 -1.707777 -0.134895 15 1 0 1.881084 -1.628291 -1.632246 16 6 0 2.663788 0.285996 -0.970825 17 1 0 1.914151 0.849412 -1.601873 18 1 0 3.607561 0.218320 -1.571021 19 6 0 -1.676992 -1.078987 0.014216 20 6 0 -1.973238 1.165268 -0.253318 21 8 0 -2.645946 2.169997 -0.068440 22 8 0 -1.997155 -2.205594 0.366964 23 8 0 -2.524316 -0.032976 0.324325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3645592 0.6102994 0.5118115 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 453.1485587631 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.012108 -0.003993 -0.004776 Ang= -1.56 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) = -0.272267051972E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9994 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 -0.003356400 0.006640262 -0.006125410 2 1 -0.001221059 -0.001010309 0.000889442 3 6 -0.006983158 0.000473514 -0.005525048 4 1 0.000321504 -0.000083928 0.000018361 5 6 -0.002825159 -0.007745857 0.006810249 6 1 0.001309883 -0.000224500 -0.001462958 7 6 -0.004244060 0.017471716 0.007532246 8 1 0.000264468 0.001796225 -0.000387832 9 6 -0.014107095 -0.003271135 0.006244257 10 1 0.004999718 -0.003495642 -0.000986004 11 6 0.008952089 0.003293226 -0.005438411 12 1 0.003723650 0.000934788 -0.001266649 13 6 0.002416238 0.000136376 -0.000632901 14 1 0.001046381 -0.000364826 0.000785591 15 1 -0.000184665 -0.000066693 -0.000906604 16 6 0.009194997 -0.013619764 -0.000542912 17 1 0.001296181 -0.000509005 0.001367126 18 1 -0.001759135 -0.000517067 0.000708749 19 6 0.000473824 0.000047097 0.000493881 20 6 -0.000438554 -0.001821363 -0.001281560 21 8 -0.001392632 -0.002787427 0.001075681 22 8 -0.000421877 0.000404943 0.000004201 23 8 0.002934863 0.004319370 -0.001373494 ------------------------------------------------------------------- Cartesian Forces: Max 0.017471716 RMS 0.004559251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016854680 RMS 0.002239493 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 --- -0.06395 -0.01054 0.00477 0.00549 0.00926 Eigenvalues --- 0.01003 0.01357 0.01479 0.01723 0.02041 Eigenvalues --- 0.02149 0.02583 0.02640 0.02684 0.03005 Eigenvalues --- 0.03053 0.03147 0.03588 0.03600 0.03714 Eigenvalues --- 0.03832 0.04184 0.04393 0.04617 0.05450 Eigenvalues --- 0.05827 0.06148 0.06414 0.06991 0.07182 Eigenvalues --- 0.07741 0.08521 0.08781 0.09703 0.10093 Eigenvalues --- 0.10652 0.12447 0.13637 0.14352 0.17686 Eigenvalues --- 0.22123 0.24364 0.29655 0.31397 0.32511 Eigenvalues --- 0.34558 0.35468 0.37982 0.38916 0.39779 Eigenvalues --- 0.39936 0.40029 0.40563 0.40659 0.41808 Eigenvalues --- 0.42319 0.42879 0.44409 0.45612 0.56277 Eigenvalues --- 0.61360 0.93538 0.95122 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D41 D38 1 -0.55108 -0.51353 0.22190 0.18152 0.17710 D17 A21 D23 D18 D24 1 0.12684 -0.12552 0.12543 0.12270 0.12129 RFO step: Lambda0=1.960821819D-05 Lambda=-1.29006707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.05235058 RMS(Int)= 0.00250200 Iteration 2 RMS(Cart)= 0.00302320 RMS(Int)= 0.00125292 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00125290 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08572 -0.00006 0.00000 -0.00078 -0.00078 2.08495 R2 2.68460 0.00294 0.00000 0.01685 0.01630 2.70091 R3 2.65386 0.00992 0.00000 0.02078 0.02003 2.67389 R4 2.08374 -0.00028 0.00000 -0.00126 -0.00126 2.08247 R5 2.55506 0.00948 0.00000 0.02212 0.02229 2.57735 R6 2.12800 0.00007 0.00000 -0.00642 -0.00642 2.12157 R7 3.25933 0.00430 0.00000 0.09508 0.09462 3.35395 R8 2.86946 0.00104 0.00000 -0.02713 -0.02731 2.84216 R9 2.08248 0.00112 0.00000 -0.00429 -0.00429 2.07820 R10 7.17395 0.00161 0.00000 0.15813 0.15840 7.33235 R11 2.76000 0.01685 0.00000 0.06004 0.06071 2.82071 R12 2.05053 -0.00085 0.00000 0.00379 0.00379 2.05431 R13 2.69411 -0.00821 0.00000 -0.05378 -0.05425 2.63986 R14 2.73901 0.00063 0.00000 0.01930 0.01909 2.75810 R15 2.10579 0.00073 0.00000 -0.00289 -0.00289 2.10291 R16 2.88477 0.00017 0.00000 -0.00702 -0.00681 2.87795 R17 2.12479 -0.00019 0.00000 0.00069 0.00069 2.12548 R18 2.11564 -0.00013 0.00000 -0.00036 -0.00036 2.11528 R19 2.87346 -0.00007 0.00000 -0.00668 -0.00574 2.86772 R20 2.13599 0.00015 0.00000 -0.00304 -0.00304 2.13295 R21 2.11744 0.00016 0.00000 -0.00180 -0.00180 2.11564 R22 2.31148 -0.00015 0.00000 -0.00277 -0.00277 2.30872 R23 2.61047 0.00016 0.00000 0.01305 0.01314 2.62361 R24 2.31150 -0.00304 0.00000 -0.00478 -0.00478 2.30672 R25 2.72091 -0.00493 0.00000 -0.02523 -0.02541 2.69550 A1 2.07137 0.00004 0.00000 -0.00220 -0.00211 2.06926 A2 2.09331 -0.00046 0.00000 -0.00517 -0.00510 2.08822 A3 2.11515 0.00044 0.00000 0.00932 0.00887 2.12402 A4 2.06317 0.00049 0.00000 -0.00911 -0.00943 2.05374 A5 2.10112 -0.00078 0.00000 0.01847 0.01902 2.12014 A6 2.11887 0.00028 0.00000 -0.00946 -0.00979 2.10908 A7 1.97493 -0.00022 0.00000 0.02715 0.02614 2.00107 A8 1.93920 -0.00217 0.00000 -0.01391 -0.01372 1.92548 A9 1.99532 0.00229 0.00000 0.00913 0.00824 2.00356 A10 1.71591 0.00057 0.00000 -0.05371 -0.05353 1.66237 A11 1.93223 -0.00021 0.00000 0.01877 0.01867 1.95089 A12 1.88470 -0.00064 0.00000 0.00255 0.00277 1.88747 A13 2.11265 0.00085 0.00000 0.02993 0.02897 2.14162 A14 1.25665 -0.00085 0.00000 -0.02905 -0.02938 1.22726 A15 2.13107 -0.00299 0.00000 -0.05976 -0.05997 2.07110 A16 2.39217 0.00065 0.00000 0.05791 0.05716 2.44934 A17 2.03912 0.00213 0.00000 0.03009 0.03123 2.07034 A18 1.13911 -0.00176 0.00000 -0.04704 -0.04710 1.09201 A19 1.06346 -0.00050 0.00000 0.08300 0.08754 1.15099 A20 1.38576 0.00431 0.00000 0.03993 0.04074 1.42650 A21 2.26211 -0.00184 0.00000 -0.10497 -0.10582 2.15629 A22 2.22966 0.00143 0.00000 0.01164 0.00234 2.23200 A23 2.12630 0.00024 0.00000 0.01996 0.02539 2.15169 A24 1.90818 -0.00113 0.00000 -0.01534 -0.01484 1.89334 A25 2.09289 -0.00126 0.00000 -0.04061 -0.04126 2.05163 A26 1.65374 0.00242 0.00000 0.00607 0.00690 1.66065 A27 1.83191 -0.00087 0.00000 -0.03122 -0.03126 1.80065 A28 2.07741 -0.00181 0.00000 0.00610 0.00472 2.08213 A29 1.81360 0.00129 0.00000 0.02372 0.02329 1.83688 A30 1.98773 0.00017 0.00000 0.02987 0.02946 2.01719 A31 1.87452 -0.00021 0.00000 0.00276 0.00292 1.87744 A32 1.94807 0.00003 0.00000 -0.00401 -0.00383 1.94424 A33 1.93760 0.00048 0.00000 0.00548 0.00486 1.94245 A34 1.87339 -0.00008 0.00000 -0.00128 -0.00135 1.87204 A35 1.91350 0.00010 0.00000 -0.01147 -0.01144 1.90206 A36 1.91505 -0.00033 0.00000 0.00783 0.00817 1.92322 A37 1.92327 0.00171 0.00000 0.03312 0.03286 1.95613 A38 1.87846 -0.00033 0.00000 -0.00285 -0.00276 1.87570 A39 1.96103 -0.00034 0.00000 -0.02134 -0.02117 1.93987 A40 1.90008 -0.00084 0.00000 -0.01272 -0.01252 1.88757 A41 1.93366 -0.00056 0.00000 -0.00719 -0.00711 1.92655 A42 1.86467 0.00028 0.00000 0.01016 0.01001 1.87468 A43 2.30078 0.00034 0.00000 0.01074 0.01063 2.31141 A44 1.91988 -0.00027 0.00000 -0.01425 -0.01403 1.90586 A45 2.06251 -0.00006 0.00000 0.00351 0.00340 2.06591 A46 2.39068 0.00022 0.00000 0.00289 0.00308 2.39376 A47 1.89626 0.00253 0.00000 0.00985 0.00944 1.90570 A48 1.99593 -0.00276 0.00000 -0.01297 -0.01278 1.98315 A49 1.88108 -0.00232 0.00000 -0.00672 -0.00689 1.87420 D1 0.15326 -0.00080 0.00000 0.02166 0.02154 0.17480 D2 -2.99645 -0.00058 0.00000 0.00705 0.00701 -2.98944 D3 -3.07627 -0.00054 0.00000 0.04689 0.04669 -3.02959 D4 0.05720 -0.00033 0.00000 0.03228 0.03215 0.08935 D5 -0.66423 0.00139 0.00000 0.02125 0.02165 -0.64257 D6 1.24677 0.00068 0.00000 -0.03746 -0.03760 1.20918 D7 -2.89788 -0.00016 0.00000 -0.03815 -0.03857 -2.93646 D8 2.56640 0.00111 0.00000 -0.00446 -0.00392 2.56248 D9 -1.80579 0.00040 0.00000 -0.06317 -0.06317 -1.86895 D10 0.33274 -0.00045 0.00000 -0.06386 -0.06414 0.26860 D11 -3.10766 -0.00046 0.00000 0.02531 0.02521 -3.08245 D12 0.82529 -0.00090 0.00000 -0.03162 -0.03129 0.79400 D13 0.06286 -0.00033 0.00000 0.01406 0.01325 0.07612 D14 0.02555 -0.00024 0.00000 0.01023 0.01022 0.03577 D15 -2.32468 -0.00067 0.00000 -0.04670 -0.04628 -2.37096 D16 -3.08711 -0.00011 0.00000 -0.00102 -0.00173 -3.08884 D17 0.66123 0.00122 0.00000 0.02481 0.02555 0.68679 D18 2.88754 0.00013 0.00000 0.01517 0.01500 2.90253 D19 -1.36610 0.00095 0.00000 0.04185 0.04129 -1.32481 D20 2.73542 0.00044 0.00000 0.02242 0.02361 2.75903 D21 -1.32146 -0.00065 0.00000 0.01277 0.01305 -1.30841 D22 0.70808 0.00016 0.00000 0.03945 0.03935 0.74743 D23 -1.54002 0.00025 0.00000 0.02089 0.02249 -1.51753 D24 0.68628 -0.00084 0.00000 0.01125 0.01194 0.69822 D25 2.71583 -0.00002 0.00000 0.03793 0.03823 2.75406 D26 1.28871 0.00078 0.00000 0.04414 0.04426 1.33297 D27 -2.94556 0.00057 0.00000 0.04204 0.04226 -2.90330 D28 -0.80298 0.00051 0.00000 0.05322 0.05357 -0.74941 D29 -0.96649 -0.00069 0.00000 -0.01823 -0.01823 -0.98473 D30 1.08242 -0.00090 0.00000 -0.02033 -0.02024 1.06218 D31 -3.05818 -0.00096 0.00000 -0.00914 -0.00893 -3.06711 D32 -2.82657 -0.00094 0.00000 0.03438 0.03428 -2.79229 D33 -0.77765 -0.00115 0.00000 0.03227 0.03227 -0.74538 D34 1.36493 -0.00121 0.00000 0.04346 0.04359 1.40851 D35 2.38917 0.00151 0.00000 0.13040 0.12520 2.51437 D36 -1.36762 -0.00094 0.00000 0.00773 0.00920 -1.35842 D37 0.48930 0.00098 0.00000 0.01498 0.01520 0.50450 D38 0.35512 0.00103 0.00000 0.10630 0.10184 0.45696 D39 2.88152 -0.00143 0.00000 -0.01638 -0.01416 2.86736 D40 -1.54475 0.00049 0.00000 -0.00913 -0.00816 -1.55291 D41 -1.45237 -0.00025 0.00000 0.12086 0.11717 -1.33519 D42 1.07403 -0.00270 0.00000 -0.00181 0.00118 1.07520 D43 2.93095 -0.00078 0.00000 0.00544 0.00717 2.93812 D44 -0.54278 0.00079 0.00000 -0.02920 -0.02896 -0.57174 D45 1.52686 0.00055 0.00000 -0.02760 -0.02708 1.49977 D46 -2.70828 0.00049 0.00000 -0.02913 -0.02851 -2.73678 D47 2.62659 0.00093 0.00000 -0.04009 -0.04046 2.58613 D48 -1.58696 0.00069 0.00000 -0.03848 -0.03859 -1.62555 D49 0.46110 0.00064 0.00000 -0.04001 -0.04001 0.42108 D50 -1.35124 0.00086 0.00000 0.00808 0.00714 -1.34410 D51 0.71840 0.00062 0.00000 0.00968 0.00902 0.72742 D52 2.76645 0.00056 0.00000 0.00815 0.00759 2.77404 D53 0.30151 -0.00094 0.00000 -0.02902 -0.02955 0.27196 D54 -1.71221 -0.00173 0.00000 -0.00732 -0.00772 -1.71993 D55 2.33834 -0.00178 0.00000 -0.07392 -0.07474 2.26360 D56 0.99336 0.00263 0.00000 0.16048 0.16153 1.15489 D57 -1.02036 0.00184 0.00000 0.18218 0.18336 -0.83700 D58 3.03018 0.00179 0.00000 0.11558 0.11635 -3.13666 D59 -1.94021 -0.00024 0.00000 0.07095 0.07069 -1.86953 D60 2.32925 -0.00102 0.00000 0.09265 0.09252 2.42176 D61 0.09661 -0.00107 0.00000 0.02605 0.02550 0.12211 D62 1.49621 -0.00229 0.00000 -0.01423 -0.01509 1.48112 D63 -1.67473 -0.00307 0.00000 -0.02516 -0.02610 -1.70084 D64 0.15605 -0.00096 0.00000 -0.09560 -0.09542 0.06062 D65 -3.01490 -0.00174 0.00000 -0.10653 -0.10643 -3.12133 D66 3.10424 0.00188 0.00000 -0.01318 -0.01262 3.09162 D67 -0.06670 0.00110 0.00000 -0.02411 -0.02363 -0.09034 D68 -1.02109 -0.00087 0.00000 -0.07133 -0.07176 -1.09285 D69 2.11394 -0.00074 0.00000 -0.07053 -0.07113 2.04281 D70 3.05033 0.00035 0.00000 -0.02093 -0.02049 3.02983 D71 -0.09783 0.00047 0.00000 -0.02012 -0.01985 -0.11768 D72 0.76347 0.00155 0.00000 -0.06925 -0.06971 0.69376 D73 -2.38469 0.00168 0.00000 -0.06844 -0.06907 -2.45375 D74 0.88374 -0.00106 0.00000 0.00928 0.00917 0.89291 D75 -1.17260 -0.00115 0.00000 0.00110 0.00102 -1.17158 D76 3.06497 -0.00066 0.00000 0.00057 0.00039 3.06536 D77 -1.18456 -0.00116 0.00000 0.00975 0.00982 -1.17474 D78 3.04228 -0.00126 0.00000 0.00156 0.00167 3.04395 D79 0.99666 -0.00076 0.00000 0.00103 0.00105 0.99771 D80 3.04528 -0.00092 0.00000 0.01346 0.01346 3.05875 D81 0.98894 -0.00102 0.00000 0.00528 0.00532 0.99426 D82 -1.05668 -0.00053 0.00000 0.00475 0.00469 -1.05198 D83 0.05935 0.00000 0.00000 0.00399 0.00360 0.06295 D84 -3.08779 0.00011 0.00000 0.00472 0.00418 -3.08361 D85 0.00204 -0.00077 0.00000 0.01118 0.01098 0.01302 D86 3.12165 -0.00132 0.00000 0.00319 0.00301 3.12465 Item Value Threshold Converged? Maximum Force 0.016855 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.296232 0.001800 NO RMS Displacement 0.053141 0.001200 NO Predicted change in Energy=-5.853124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937848 1.380731 1.018832 2 1 0 -2.549369 1.440702 0.102463 3 6 0 -1.941942 2.492509 1.917002 4 1 0 -2.682855 3.289219 1.741786 5 6 0 -1.117114 0.249493 1.239770 6 1 0 -1.557964 -0.723552 0.894427 7 6 0 -1.080094 2.558874 2.971977 8 1 0 -1.101697 3.377194 3.706348 9 6 0 0.838158 1.455651 -0.215260 10 1 0 1.412024 2.099227 0.446756 11 6 0 0.233467 0.233507 0.088376 12 1 0 0.817573 -0.543267 0.630399 13 6 0 -0.549825 0.143371 2.628637 14 1 0 -1.374003 -0.213612 3.305667 15 1 0 0.271906 -0.615151 2.677257 16 6 0 -0.051352 1.488164 3.124585 17 1 0 0.841144 1.784327 2.500306 18 1 0 0.294197 1.408487 4.186489 19 6 0 -0.421711 -0.222323 -1.208672 20 6 0 0.446292 1.842545 -1.566913 21 8 0 0.625892 2.791168 -2.313822 22 8 0 -0.988864 -1.256664 -1.526596 23 8 0 -0.315867 0.789254 -2.153678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103307 0.000000 3 C 1.429258 2.183533 0.000000 4 H 2.172562 2.474310 1.101998 0.000000 5 C 1.414962 2.182613 2.483969 3.455936 0.000000 6 H 2.141914 2.508802 3.396491 4.252732 1.122688 7 C 2.436912 3.412212 1.363876 2.148399 2.887066 8 H 3.450762 4.339786 2.165742 2.523352 3.983310 9 C 3.038883 3.402428 3.653844 4.426007 2.719379 10 H 3.473492 4.030487 3.683121 4.456593 3.232170 11 C 2.626115 3.033430 3.630340 4.536086 1.774833 12 H 3.383045 3.943495 4.299559 5.308119 2.177800 13 C 2.459500 3.473154 2.821855 3.902907 1.504005 14 H 2.844199 3.791933 3.094194 4.053226 2.132696 15 H 3.408362 4.337705 3.890586 4.984960 2.177925 16 C 2.829241 3.921168 2.457904 3.475736 2.494530 17 H 3.174973 4.166931 2.930415 3.906229 2.789165 18 H 3.875158 4.976563 3.365411 4.286790 3.466731 19 C 3.135319 3.001942 4.410357 5.113600 2.588641 20 C 3.547319 3.452866 4.273615 4.778276 3.586018 21 O 4.434938 4.212420 4.958109 5.257739 4.703849 22 O 3.786241 3.516361 5.179095 5.849528 3.152418 23 O 3.611854 3.240847 4.702726 5.198759 3.528290 6 7 8 9 10 6 H 0.000000 7 C 3.913936 0.000000 8 H 4.993115 1.099734 0.000000 9 C 3.423702 3.880113 4.778533 0.000000 10 H 4.121811 3.577522 4.310097 1.087096 0.000000 11 C 2.185156 3.930386 4.975456 1.396955 2.235698 12 H 2.396954 4.325206 5.339951 2.170539 2.714751 13 C 2.185266 2.496743 3.453062 3.425832 3.526305 14 H 2.471429 2.807920 3.623339 4.480740 4.613518 15 H 2.557080 3.462542 4.345645 3.602155 3.693623 16 C 3.483557 1.492654 2.238327 3.456422 3.112175 17 H 3.824138 2.124512 2.786825 2.735386 2.154561 18 H 4.337484 2.164972 2.460663 4.435484 3.963869 19 C 2.442402 5.064222 6.129953 2.321580 3.390077 20 C 4.081678 4.841953 5.706024 1.459524 2.247974 21 O 5.235967 5.559139 6.290504 2.496523 2.952555 22 O 2.543508 5.899475 6.990642 3.523388 4.573881 23 O 3.622476 5.476125 6.454059 2.352302 3.385838 11 12 13 14 15 11 C 0.000000 12 H 1.112810 0.000000 13 C 2.659811 2.516784 0.000000 14 H 3.624202 3.474008 1.124756 0.000000 15 H 2.724703 2.119563 1.119357 1.806972 0.000000 16 C 3.297552 3.332072 1.517534 2.162924 2.174519 17 H 2.931164 2.985767 2.154994 3.089862 2.472416 18 H 4.263661 4.090115 2.177107 2.487960 2.524557 19 C 1.522948 2.240761 3.856823 4.613696 3.966845 20 C 2.318250 3.264680 4.634877 5.593148 4.907511 21 O 3.530749 4.452375 5.728965 6.678843 6.053032 22 O 2.514524 2.902546 4.406678 4.958533 4.435477 23 O 2.374327 3.288068 4.831402 5.650650 5.065152 16 17 18 19 20 16 C 0.000000 17 H 1.128710 0.000000 18 H 1.119551 1.812076 0.000000 19 C 4.673333 4.402041 5.681534 0.000000 20 C 4.731108 4.086755 5.771757 2.268358 0.000000 21 O 5.633183 4.922996 6.654012 3.376383 1.220662 22 O 5.481468 5.367727 6.433399 1.221720 3.415611 23 O 5.330901 4.897797 6.399481 1.388355 1.426395 21 22 23 21 O 0.000000 22 O 4.428556 0.000000 23 O 2.218156 2.243198 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 0.992350 -0.101248 1.306850 2 1 0 0.234993 -0.084510 2.108982 3 6 0 2.036045 0.874888 1.332074 4 1 0 2.136517 1.493341 2.238618 5 6 0 0.868230 -1.029715 0.246350 6 1 0 0.468828 -2.034636 0.548080 7 6 0 2.898040 1.022963 0.285557 8 1 0 3.740832 1.729169 0.305263 9 6 0 -0.736593 0.746272 -1.044164 10 1 0 -0.108243 1.428816 -1.610811 11 6 0 -0.514450 -0.608034 -0.783414 12 1 0 -0.225909 -1.283370 -1.619483 13 6 0 2.084447 -1.152778 -0.629836 14 1 0 2.846207 -1.761911 -0.069698 15 1 0 1.851496 -1.701861 -1.577043 16 6 0 2.676305 0.208466 -0.945477 17 1 0 1.942676 0.768808 -1.594931 18 1 0 3.623781 0.095438 -1.531061 19 6 0 -1.712193 -1.058604 0.042279 20 6 0 -1.907482 1.177234 -0.286865 21 8 0 -2.517759 2.217290 -0.097496 22 8 0 -2.069774 -2.154924 0.445785 23 8 0 -2.489888 0.046891 0.359455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3535553 0.6150941 0.5165263 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 453.2266563091 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.017239 0.001702 0.010604 Ang= 2.33 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) = -0.290279727367E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9994 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 0.007823827 -0.007201076 0.003081725 2 1 -0.000742293 -0.000698279 0.001300775 3 6 0.004094977 -0.000264275 0.005867156 4 1 0.000289122 0.000054624 -0.000468958 5 6 -0.022792716 0.009842797 0.004158788 6 1 -0.000547929 0.000579525 -0.000833535 7 6 -0.001735981 -0.012295609 -0.012015878 8 1 0.001396718 -0.000409249 -0.001918055 9 6 -0.003318320 0.010584856 -0.002811859 10 1 0.002177369 -0.001682305 -0.003368047 11 6 0.010215564 -0.011902574 -0.002035245 12 1 -0.000695530 -0.000053480 0.000390104 13 6 0.000246958 0.003105652 0.003704866 14 1 0.000350368 -0.001438946 0.000844009 15 1 0.000834700 0.000522226 -0.000003882 16 6 -0.000283720 0.006131348 0.002048198 17 1 0.000683269 0.000962667 0.002152570 18 1 -0.001198060 -0.000266267 0.000697546 19 6 -0.000246204 0.000699167 -0.000949972 20 6 0.004331892 0.003790838 0.000793447 21 8 0.001146105 0.004023656 -0.000492731 22 8 -0.000276377 0.000753927 -0.000474582 23 8 -0.001753739 -0.004839223 0.000333560 ------------------------------------------------------------------- Cartesian Forces: Max 0.022792716 RMS 0.004926370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013854669 RMS 0.002391280 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06496 -0.00896 0.00476 0.00551 0.00913 Eigenvalues --- 0.01005 0.01375 0.01489 0.01737 0.02030 Eigenvalues --- 0.02133 0.02570 0.02663 0.02701 0.03077 Eigenvalues --- 0.03112 0.03172 0.03596 0.03617 0.03709 Eigenvalues --- 0.03866 0.04259 0.04461 0.04812 0.05406 Eigenvalues --- 0.05808 0.06165 0.06442 0.07045 0.07378 Eigenvalues --- 0.08065 0.08534 0.09416 0.09725 0.10112 Eigenvalues --- 0.10716 0.12366 0.13682 0.14290 0.17718 Eigenvalues --- 0.22132 0.24435 0.29584 0.32263 0.32514 Eigenvalues --- 0.34536 0.35671 0.38023 0.38976 0.39780 Eigenvalues --- 0.39934 0.40024 0.40590 0.40674 0.41821 Eigenvalues --- 0.42302 0.43259 0.44402 0.45613 0.56695 Eigenvalues --- 0.61538 0.93600 0.95133 Eigenvectors required to have negative eigenvalues: R7 R10 D35 D38 D41 1 -0.58458 -0.56557 0.16893 0.12943 0.12205 D36 D23 D17 D24 D18 1 0.11520 0.11511 0.11366 0.11146 0.11001 RFO step: Lambda0=1.203569040D-03 Lambda=-1.28093530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.07331244 RMS(Int)= 0.00345277 Iteration 2 RMS(Cart)= 0.00411828 RMS(Int)= 0.00146629 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00146624 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00146624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08495 -0.00071 0.00000 -0.00020 -0.00020 2.08474 R2 2.70091 -0.00318 0.00000 0.00466 0.00409 2.70499 R3 2.67389 -0.01244 0.00000 -0.06780 -0.06816 2.60573 R4 2.08247 -0.00008 0.00000 -0.00086 -0.00086 2.08161 R5 2.57735 -0.00881 0.00000 -0.04125 -0.04142 2.53593 R6 2.12157 -0.00003 0.00000 -0.00612 -0.00612 2.11545 R7 3.35395 0.01385 0.00000 0.11229 0.11175 3.46569 R8 2.84216 0.00453 0.00000 0.00202 0.00199 2.84415 R9 2.07820 -0.00161 0.00000 -0.00075 -0.00075 2.07745 R10 7.33235 -0.00001 0.00000 -0.03742 -0.03678 7.29557 R11 2.82071 -0.00812 0.00000 -0.01032 -0.01022 2.81049 R12 2.05431 -0.00190 0.00000 0.00237 0.00237 2.05668 R13 2.63986 0.00966 0.00000 0.00497 0.00611 2.64597 R14 2.75810 -0.00117 0.00000 0.01119 0.01188 2.76998 R15 2.10291 -0.00014 0.00000 -0.01275 -0.01275 2.09015 R16 2.87795 0.00090 0.00000 -0.00447 -0.00458 2.87338 R17 2.12548 0.00071 0.00000 0.00224 0.00224 2.12772 R18 2.11528 0.00026 0.00000 0.00029 0.00029 2.11557 R19 2.86772 -0.00156 0.00000 -0.02425 -0.02427 2.84345 R20 2.13295 -0.00040 0.00000 -0.00299 -0.00299 2.12997 R21 2.11564 0.00031 0.00000 0.00016 0.00016 2.11580 R22 2.30872 -0.00039 0.00000 -0.00185 -0.00185 2.30686 R23 2.62361 0.00075 0.00000 -0.00051 -0.00161 2.62200 R24 2.30672 0.00360 0.00000 0.00080 0.00080 2.30752 R25 2.69550 0.00497 0.00000 0.00889 0.00827 2.70377 A1 2.06926 -0.00005 0.00000 -0.00593 -0.00582 2.06343 A2 2.08822 -0.00002 0.00000 0.01395 0.01408 2.10230 A3 2.12402 0.00012 0.00000 -0.00710 -0.00746 2.11655 A4 2.05374 -0.00007 0.00000 0.01090 0.01098 2.06472 A5 2.12014 -0.00044 0.00000 -0.03536 -0.03554 2.08460 A6 2.10908 0.00050 0.00000 0.02435 0.02444 2.13352 A7 2.00107 -0.00052 0.00000 0.01611 0.01457 2.01565 A8 1.92548 0.00025 0.00000 -0.02904 -0.02907 1.89641 A9 2.00356 -0.00016 0.00000 0.03647 0.03608 2.03964 A10 1.66237 0.00031 0.00000 -0.03744 -0.03721 1.62517 A11 1.95089 0.00074 0.00000 0.00898 0.00773 1.95863 A12 1.88747 -0.00057 0.00000 -0.01281 -0.01239 1.87509 A13 2.14162 -0.00086 0.00000 -0.02319 -0.02342 2.11819 A14 1.22726 0.00136 0.00000 0.03544 0.03579 1.26306 A15 2.07110 0.00506 0.00000 0.05993 0.06034 2.13144 A16 2.44934 -0.00272 0.00000 -0.01206 -0.01223 2.43711 A17 2.07034 -0.00419 0.00000 -0.03672 -0.03689 2.03345 A18 1.09201 0.00441 0.00000 0.01599 0.01582 1.10783 A19 1.15099 0.00223 0.00000 0.13730 0.14242 1.29341 A20 1.42650 -0.00246 0.00000 -0.01198 -0.01234 1.41416 A21 2.15629 0.00100 0.00000 -0.14201 -0.14222 2.01407 A22 2.23200 0.00018 0.00000 -0.01464 -0.02233 2.20967 A23 2.15169 -0.00214 0.00000 0.01899 0.02781 2.17949 A24 1.89334 0.00205 0.00000 0.00107 -0.00122 1.89212 A25 2.05163 -0.00118 0.00000 0.00817 0.00728 2.05891 A26 1.66065 -0.00002 0.00000 -0.02475 -0.02302 1.63762 A27 1.80065 0.00153 0.00000 -0.06384 -0.06456 1.73609 A28 2.08213 0.00150 0.00000 0.01719 0.01557 2.09770 A29 1.83688 -0.00230 0.00000 -0.00404 -0.00350 1.83338 A30 2.01719 0.00078 0.00000 0.05640 0.05464 2.07182 A31 1.87744 -0.00073 0.00000 -0.01558 -0.01547 1.86197 A32 1.94424 0.00144 0.00000 0.01639 0.01625 1.96049 A33 1.94245 -0.00030 0.00000 -0.00050 -0.00039 1.94207 A34 1.87204 -0.00027 0.00000 -0.00560 -0.00549 1.86655 A35 1.90206 0.00081 0.00000 0.01777 0.01762 1.91967 A36 1.92322 -0.00094 0.00000 -0.01247 -0.01235 1.91087 A37 1.95613 -0.00425 0.00000 -0.03861 -0.03864 1.91749 A38 1.87570 -0.00010 0.00000 -0.00506 -0.00479 1.87091 A39 1.93987 0.00203 0.00000 0.01825 0.01822 1.95809 A40 1.88757 0.00286 0.00000 0.01957 0.01932 1.90689 A41 1.92655 0.00050 0.00000 0.00919 0.00927 1.93582 A42 1.87468 -0.00089 0.00000 -0.00211 -0.00228 1.87241 A43 2.31141 0.00067 0.00000 0.01158 0.01145 2.32286 A44 1.90586 0.00040 0.00000 0.00565 0.00581 1.91166 A45 2.06591 -0.00108 0.00000 -0.01729 -0.01742 2.04849 A46 2.39376 -0.00110 0.00000 -0.00932 -0.01000 2.38377 A47 1.90570 -0.00263 0.00000 -0.00714 -0.00581 1.89989 A48 1.98315 0.00375 0.00000 0.01623 0.01552 1.99868 A49 1.87420 0.00253 0.00000 -0.00043 -0.00093 1.87327 D1 0.17480 0.00023 0.00000 0.01109 0.01135 0.18615 D2 -2.98944 -0.00042 0.00000 0.00606 0.00638 -2.98307 D3 -3.02959 0.00109 0.00000 0.02873 0.02874 -3.00085 D4 0.08935 0.00045 0.00000 0.02369 0.02377 0.11312 D5 -0.64257 0.00090 0.00000 0.04722 0.04780 -0.59477 D6 1.20918 0.00115 0.00000 -0.00695 -0.00672 1.20246 D7 -2.93646 0.00048 0.00000 -0.01991 -0.02017 -2.95663 D8 2.56248 0.00003 0.00000 0.03010 0.03075 2.59323 D9 -1.86895 0.00028 0.00000 -0.02406 -0.02378 -1.89273 D10 0.26860 -0.00039 0.00000 -0.03703 -0.03722 0.23137 D11 -3.08245 0.00061 0.00000 0.00617 0.00619 -3.07626 D12 0.79400 0.00327 0.00000 0.00485 0.00520 0.79920 D13 0.07612 0.00029 0.00000 0.00487 0.00471 0.08083 D14 0.03577 -0.00006 0.00000 0.00077 0.00080 0.03657 D15 -2.37096 0.00260 0.00000 -0.00055 -0.00019 -2.37115 D16 -3.08884 -0.00039 0.00000 -0.00053 -0.00068 -3.08952 D17 0.68679 -0.00107 0.00000 0.06054 0.06122 0.74801 D18 2.90253 0.00016 0.00000 0.06808 0.06750 2.97003 D19 -1.32481 0.00132 0.00000 0.10528 0.10515 -1.21966 D20 2.75903 -0.00143 0.00000 0.05179 0.05274 2.81177 D21 -1.30841 -0.00020 0.00000 0.05933 0.05901 -1.24940 D22 0.74743 0.00096 0.00000 0.09653 0.09666 0.84410 D23 -1.51753 -0.00064 0.00000 0.04312 0.04383 -1.47370 D24 0.69822 0.00059 0.00000 0.05066 0.05011 0.74832 D25 2.75406 0.00175 0.00000 0.08786 0.08775 2.84181 D26 1.33297 0.00007 0.00000 0.03236 0.03275 1.36572 D27 -2.90330 0.00011 0.00000 0.02532 0.02566 -2.87765 D28 -0.74941 -0.00028 0.00000 0.02069 0.02116 -0.72825 D29 -0.98473 0.00025 0.00000 -0.03574 -0.03575 -1.02047 D30 1.06218 0.00028 0.00000 -0.04278 -0.04284 1.01934 D31 -3.06711 -0.00011 0.00000 -0.04741 -0.04734 -3.11445 D32 -2.79229 -0.00015 0.00000 0.01011 0.01003 -2.78225 D33 -0.74538 -0.00011 0.00000 0.00307 0.00294 -0.74244 D34 1.40851 -0.00051 0.00000 -0.00156 -0.00156 1.40696 D35 2.51437 -0.00049 0.00000 0.12877 0.12357 2.63794 D36 -1.35842 0.00020 0.00000 0.02139 0.02174 -1.33667 D37 0.50450 0.00112 0.00000 0.00813 0.01234 0.51684 D38 0.45696 -0.00010 0.00000 0.12667 0.12167 0.57863 D39 2.86736 0.00059 0.00000 0.01928 0.01984 2.88720 D40 -1.55291 0.00151 0.00000 0.00602 0.01044 -1.54247 D41 -1.33519 0.00091 0.00000 0.16395 0.15900 -1.17620 D42 1.07520 0.00160 0.00000 0.05657 0.05717 1.13237 D43 2.93812 0.00252 0.00000 0.04330 0.04776 2.98588 D44 -0.57174 0.00001 0.00000 -0.00459 -0.00466 -0.57640 D45 1.49977 0.00099 0.00000 -0.00624 -0.00600 1.49377 D46 -2.73678 0.00098 0.00000 -0.00172 -0.00152 -2.73830 D47 2.58613 -0.00033 0.00000 -0.00592 -0.00614 2.57998 D48 -1.62555 0.00065 0.00000 -0.00758 -0.00749 -1.63303 D49 0.42108 0.00064 0.00000 -0.00305 -0.00300 0.41808 D50 -1.34410 -0.00156 0.00000 -0.00883 -0.00915 -1.35324 D51 0.72742 -0.00059 0.00000 -0.01049 -0.01049 0.71693 D52 2.77404 -0.00059 0.00000 -0.00596 -0.00601 2.76804 D53 0.27196 0.00047 0.00000 -0.03867 -0.03872 0.23325 D54 -1.71993 0.00028 0.00000 -0.02482 -0.02518 -1.74511 D55 2.26360 0.00015 0.00000 -0.11674 -0.11728 2.14632 D56 1.15489 0.00092 0.00000 0.16771 0.16816 1.32306 D57 -0.83700 0.00073 0.00000 0.18157 0.18170 -0.65530 D58 -3.13666 0.00060 0.00000 0.08964 0.08960 -3.04705 D59 -1.86953 0.00008 0.00000 0.11478 0.11492 -1.75460 D60 2.42176 -0.00012 0.00000 0.12863 0.12846 2.55023 D61 0.12211 -0.00024 0.00000 0.03670 0.03636 0.15847 D62 1.48112 0.00102 0.00000 0.03835 0.03721 1.51833 D63 -1.70084 0.00140 0.00000 0.03021 0.02870 -1.67214 D64 0.06062 -0.00128 0.00000 -0.07447 -0.07450 -0.01387 D65 -3.12133 -0.00090 0.00000 -0.08261 -0.08300 3.07885 D66 3.09162 -0.00031 0.00000 -0.02719 -0.02646 3.06516 D67 -0.09034 0.00007 0.00000 -0.03532 -0.03497 -0.12530 D68 -1.09285 -0.00082 0.00000 -0.03585 -0.03467 -1.12752 D69 2.04281 -0.00099 0.00000 -0.05059 -0.04966 1.99315 D70 3.02983 0.00085 0.00000 -0.01232 -0.01203 3.01780 D71 -0.11768 0.00068 0.00000 -0.02706 -0.02703 -0.14471 D72 0.69376 0.00025 0.00000 -0.07971 -0.08114 0.61263 D73 -2.45375 0.00008 0.00000 -0.09446 -0.09613 -2.54989 D74 0.89291 -0.00184 0.00000 -0.03367 -0.03353 0.85938 D75 -1.17158 -0.00103 0.00000 -0.01711 -0.01690 -1.18849 D76 3.06536 -0.00191 0.00000 -0.03119 -0.03115 3.03421 D77 -1.17474 -0.00127 0.00000 -0.02539 -0.02533 -1.20007 D78 3.04395 -0.00046 0.00000 -0.00883 -0.00870 3.03525 D79 0.99771 -0.00134 0.00000 -0.02291 -0.02295 0.97476 D80 3.05875 -0.00088 0.00000 -0.02193 -0.02182 3.03692 D81 0.99426 -0.00007 0.00000 -0.00537 -0.00520 0.98906 D82 -1.05198 -0.00095 0.00000 -0.01945 -0.01945 -1.07143 D83 0.06295 -0.00032 0.00000 0.00568 0.00570 0.06865 D84 -3.08361 -0.00045 0.00000 -0.00659 -0.00653 -3.09015 D85 0.01302 0.00030 0.00000 0.01744 0.01730 0.03032 D86 3.12465 0.00049 0.00000 0.01089 0.01034 3.13500 Item Value Threshold Converged? Maximum Force 0.013855 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.392897 0.001800 NO RMS Displacement 0.074372 0.001200 NO Predicted change in Energy=-6.402151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916625 1.324693 0.985726 2 1 0 -2.512406 1.355767 0.057756 3 6 0 -1.949110 2.465573 1.849614 4 1 0 -2.696825 3.249755 1.651180 5 6 0 -1.122656 0.233827 1.270276 6 1 0 -1.519533 -0.754146 0.924499 7 6 0 -1.098736 2.532886 2.885556 8 1 0 -1.136728 3.364191 3.603913 9 6 0 0.916142 1.410124 -0.210292 10 1 0 1.619936 1.943241 0.426074 11 6 0 0.275446 0.200363 0.083843 12 1 0 0.815237 -0.596893 0.628252 13 6 0 -0.540019 0.159719 2.656005 14 1 0 -1.363743 -0.199863 3.334182 15 1 0 0.291387 -0.586483 2.728463 16 6 0 -0.047592 1.505813 3.113864 17 1 0 0.848224 1.803171 2.497817 18 1 0 0.281811 1.468326 4.183288 19 6 0 -0.480875 -0.164140 -1.183877 20 6 0 0.414363 1.898590 -1.498008 21 8 0 0.563154 2.895371 -2.187457 22 8 0 -1.108730 -1.153920 -1.524960 23 8 0 -0.421975 0.893889 -2.079576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103199 0.000000 3 C 1.431420 2.181679 0.000000 4 H 2.181147 2.481975 1.101542 0.000000 5 C 1.378892 2.158786 2.449356 3.423290 0.000000 6 H 2.117310 2.487724 3.377419 4.236189 1.119448 7 C 2.395418 3.373503 1.341955 2.142773 2.809870 8 H 3.409207 4.301335 2.131911 2.502032 3.904515 9 C 3.076090 3.439439 3.683321 4.461261 2.780729 10 H 3.633604 4.190111 3.877807 4.673574 3.340147 11 C 2.623488 3.017906 3.632874 4.537591 1.833967 12 H 3.359070 3.900199 4.302561 5.308263 2.204023 13 C 2.458056 3.474441 2.820065 3.899975 1.505059 14 H 2.853978 3.804520 3.106629 4.063184 2.122714 15 H 3.400742 4.332005 3.886804 4.980629 2.190602 16 C 2.838143 3.929073 2.476941 3.492737 2.484457 17 H 3.187436 4.177068 2.946866 3.921323 2.802510 18 H 3.883060 4.984008 3.378986 4.296200 3.461525 19 C 2.997530 2.824693 4.274713 4.960107 2.567709 20 C 3.454244 3.358725 4.136913 4.628447 3.577326 21 O 4.322664 4.107362 4.774320 5.048582 4.677786 22 O 3.619360 3.282351 5.019434 5.657054 3.120798 23 O 3.437390 3.025131 4.498984 4.964230 3.485418 6 7 8 9 10 6 H 0.000000 7 C 3.850636 0.000000 8 H 4.928133 1.099340 0.000000 9 C 3.450265 3.860648 4.751927 0.000000 10 H 4.169003 3.713208 4.440378 1.088348 0.000000 11 C 2.199941 3.895977 4.939123 1.400188 2.227644 12 H 2.358738 4.307462 5.324932 2.177488 2.672208 13 C 2.189226 2.448832 3.394588 3.449576 3.580355 14 H 2.477513 2.781979 3.581448 4.511455 4.685330 15 H 2.561607 3.418710 4.291124 3.607358 3.669542 16 C 3.473808 1.487248 2.209057 3.462362 3.193150 17 H 3.823804 2.115060 2.756858 2.737326 2.215238 18 H 4.336351 2.173317 2.437669 4.439517 4.016563 19 C 2.423256 4.920975 5.983494 2.319015 3.383254 20 C 4.079890 4.680538 5.530232 1.465809 2.271011 21 O 5.228846 5.350583 6.053871 2.497948 2.975548 22 O 2.515636 5.748503 6.835163 3.521758 4.565584 23 O 3.597932 5.272272 6.238213 2.356115 3.398355 11 12 13 14 15 11 C 0.000000 12 H 1.106062 0.000000 13 C 2.698639 2.553617 0.000000 14 H 3.662216 3.496804 1.125941 0.000000 15 H 2.759238 2.164581 1.119510 1.804391 0.000000 16 C 3.315054 3.368102 1.504688 2.165669 2.154331 17 H 2.953699 3.042477 2.157122 3.099104 2.464490 18 H 4.291063 4.145836 2.172660 2.492325 2.517707 19 C 1.520526 2.269580 3.853969 4.603650 4.010133 20 C 2.324978 3.302895 4.603297 5.560146 4.904464 21 O 3.536191 4.493069 5.670970 6.616789 6.030210 22 O 2.517593 2.940791 4.419225 4.958479 4.513748 23 O 2.376500 3.329483 4.793606 5.602855 5.081104 16 17 18 19 20 16 C 0.000000 17 H 1.127130 0.000000 18 H 1.119634 1.809353 0.000000 19 C 4.631097 4.380832 5.661546 0.000000 20 C 4.651563 4.020443 5.699107 2.270459 0.000000 21 O 5.514334 4.819331 6.534677 3.384934 1.221086 22 O 5.451503 5.362536 6.433808 1.220739 3.411503 23 O 5.242750 4.836602 6.328409 1.387505 1.430771 21 22 23 21 O 0.000000 22 O 4.430672 0.000000 23 O 2.233394 2.229967 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 0.905827 -0.170408 1.277521 2 1 0 0.114531 -0.207993 2.045302 3 6 0 1.905726 0.848208 1.385161 4 1 0 1.953404 1.437017 2.314906 5 6 0 0.892637 -1.051150 0.216643 6 1 0 0.496099 -2.073063 0.443837 7 6 0 2.768968 1.034458 0.374732 8 1 0 3.586741 1.765480 0.448228 9 6 0 -0.763903 0.716073 -1.149099 10 1 0 -0.200971 1.349968 -1.831584 11 6 0 -0.522288 -0.635302 -0.873537 12 1 0 -0.196804 -1.317969 -1.680630 13 6 0 2.126501 -1.097751 -0.643944 14 1 0 2.889161 -1.707008 -0.082785 15 1 0 1.945932 -1.618351 -1.618456 16 6 0 2.662664 0.283769 -0.904749 17 1 0 1.939081 0.845471 -1.561515 18 1 0 3.639425 0.237064 -1.450035 19 6 0 -1.668155 -1.065131 0.028812 20 6 0 -1.861658 1.174128 -0.292528 21 8 0 -2.427212 2.232251 -0.065427 22 8 0 -2.018284 -2.146356 0.474419 23 8 0 -2.410068 0.047606 0.398340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3303503 0.6379301 0.5366625 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 455.0918156068 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.008097 0.005226 -0.004135 Ang= -1.20 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) = -0.319384816891E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -0.009643265 0.008509843 -0.006802666 2 1 -0.001205591 -0.000744044 0.000142280 3 6 -0.005714129 -0.001383312 -0.008505022 4 1 0.000499256 -0.000114265 -0.000348641 5 6 -0.016804979 -0.013748748 0.019018729 6 1 0.000722960 -0.001547837 -0.001097072 7 6 0.009626163 0.006933030 0.016004390 8 1 0.001295055 0.002190775 0.000275521 9 6 -0.009346638 -0.003920166 0.003022825 10 1 -0.000433410 0.000831278 -0.004655918 11 6 0.026185043 0.002081042 -0.021194982 12 1 -0.001579276 -0.001211792 0.000707580 13 6 0.000463646 -0.008128813 -0.000812555 14 1 0.000825308 -0.000478268 0.001574859 15 1 0.000076439 -0.001052372 -0.002101182 16 6 -0.000967260 0.009013121 -0.000177087 17 1 0.001685188 0.000091288 0.001477047 18 1 -0.002080784 0.000517958 0.000610293 19 6 -0.000651050 -0.000708903 0.000540345 20 6 0.005674431 0.002162665 -0.000602706 21 8 -0.000822870 -0.001020025 0.001338277 22 8 -0.000762691 -0.002800230 0.000106680 23 8 0.002958453 0.004527776 0.001479006 ------------------------------------------------------------------- Cartesian Forces: Max 0.026185043 RMS 0.006691662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022665734 RMS 0.003010235 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06295 -0.01093 0.00477 0.00561 0.00900 Eigenvalues --- 0.01006 0.01388 0.01505 0.01737 0.02060 Eigenvalues --- 0.02156 0.02575 0.02701 0.02778 0.03081 Eigenvalues --- 0.03145 0.03205 0.03599 0.03642 0.03843 Eigenvalues --- 0.03958 0.04271 0.04519 0.04884 0.05489 Eigenvalues --- 0.05800 0.06167 0.06497 0.07065 0.07637 Eigenvalues --- 0.08060 0.08598 0.09453 0.09746 0.10125 Eigenvalues --- 0.10891 0.12193 0.13692 0.14344 0.17646 Eigenvalues --- 0.22294 0.24384 0.30167 0.32365 0.32680 Eigenvalues --- 0.34490 0.35643 0.38131 0.39002 0.39780 Eigenvalues --- 0.39932 0.40020 0.40583 0.40674 0.41898 Eigenvalues --- 0.42342 0.43376 0.44406 0.45724 0.57218 Eigenvalues --- 0.61395 0.93630 0.95130 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D64 D36 1 -0.63598 -0.56011 -0.13359 0.10074 0.09736 D35 D23 D56 A25 D24 1 0.09618 0.08793 -0.08635 0.08448 0.08198 RFO step: Lambda0=4.122842547D-03 Lambda=-1.74204012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.07776279 RMS(Int)= 0.00265047 Iteration 2 RMS(Cart)= 0.00346235 RMS(Int)= 0.00089298 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00089298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08474 0.00051 0.00000 -0.00099 -0.00099 2.08375 R2 2.70499 0.00281 0.00000 -0.00491 -0.00448 2.70052 R3 2.60573 0.01339 0.00000 0.02528 0.02487 2.63060 R4 2.08161 -0.00036 0.00000 -0.00188 -0.00188 2.07973 R5 2.53593 0.01387 0.00000 0.05839 0.05916 2.59509 R6 2.11545 0.00145 0.00000 -0.00673 -0.00673 2.10872 R7 3.46569 0.02267 0.00000 0.05585 0.05667 3.52237 R8 2.84415 0.00257 0.00000 -0.01611 -0.01505 2.82910 R9 2.07745 0.00179 0.00000 0.00069 0.00069 2.07814 R10 7.29557 0.00701 0.00000 -0.21552 -0.21661 7.07896 R11 2.81049 -0.00162 0.00000 -0.01081 -0.01155 2.79894 R12 2.05668 -0.00260 0.00000 0.00028 0.00028 2.05696 R13 2.64597 -0.00209 0.00000 -0.03630 -0.03641 2.60957 R14 2.76998 -0.00319 0.00000 0.00598 0.00525 2.77523 R15 2.09015 0.00045 0.00000 -0.00631 -0.00631 2.08385 R16 2.87338 -0.00062 0.00000 -0.01213 -0.01165 2.86173 R17 2.12772 0.00050 0.00000 0.00018 0.00018 2.12790 R18 2.11557 0.00062 0.00000 -0.00096 -0.00096 2.11461 R19 2.84345 0.01179 0.00000 0.06160 0.06185 2.90530 R20 2.12997 0.00056 0.00000 0.00090 0.00090 2.13087 R21 2.11580 -0.00005 0.00000 -0.00082 -0.00082 2.11499 R22 2.30686 0.00263 0.00000 0.00120 0.00120 2.30806 R23 2.62200 0.00236 0.00000 0.01151 0.01225 2.63425 R24 2.30752 -0.00169 0.00000 -0.00194 -0.00194 2.30558 R25 2.70377 -0.00243 0.00000 -0.01117 -0.01117 2.69259 A1 2.06343 0.00137 0.00000 0.00882 0.00886 2.07229 A2 2.10230 0.00101 0.00000 0.00127 0.00131 2.10361 A3 2.11655 -0.00242 0.00000 -0.01007 -0.01017 2.10638 A4 2.06472 -0.00089 0.00000 -0.00738 -0.00783 2.05689 A5 2.08460 0.00138 0.00000 0.02726 0.02820 2.11280 A6 2.13352 -0.00050 0.00000 -0.02006 -0.02055 2.11297 A7 2.01565 -0.00015 0.00000 0.02265 0.02186 2.03750 A8 1.89641 -0.00236 0.00000 -0.03032 -0.02979 1.86662 A9 2.03964 0.00169 0.00000 0.01628 0.01499 2.05463 A10 1.62517 0.00231 0.00000 -0.01055 -0.00952 1.61565 A11 1.95863 0.00019 0.00000 0.01827 0.01710 1.97572 A12 1.87509 -0.00212 0.00000 -0.03328 -0.03425 1.84084 A13 2.11819 0.00060 0.00000 0.01163 0.01202 2.13021 A14 1.26306 0.00069 0.00000 0.02414 0.02423 1.28729 A15 2.13144 -0.00114 0.00000 -0.03414 -0.03493 2.09651 A16 2.43711 -0.00157 0.00000 -0.03286 -0.03160 2.40551 A17 2.03345 0.00054 0.00000 0.02260 0.02298 2.05643 A18 1.10783 -0.00046 0.00000 -0.02500 -0.02550 1.08233 A19 1.29341 -0.00211 0.00000 0.03441 0.03771 1.33113 A20 1.41416 0.00504 0.00000 0.06542 0.06571 1.47987 A21 2.01407 0.00046 0.00000 -0.07380 -0.07611 1.93796 A22 2.20967 0.00193 0.00000 -0.00424 -0.00804 2.20163 A23 2.17949 -0.00278 0.00000 0.00954 0.00999 2.18949 A24 1.89212 0.00101 0.00000 -0.00228 -0.00014 1.89198 A25 2.05891 -0.00236 0.00000 -0.00699 -0.00796 2.05095 A26 1.63762 0.00037 0.00000 -0.05752 -0.05806 1.57956 A27 1.73609 0.00024 0.00000 -0.02029 -0.01766 1.71843 A28 2.09770 0.00066 0.00000 0.03686 0.03659 2.13429 A29 1.83338 0.00100 0.00000 0.01959 0.01796 1.85134 A30 2.07182 -0.00045 0.00000 0.00825 0.00610 2.07792 A31 1.86197 0.00053 0.00000 0.00942 0.00918 1.87115 A32 1.96049 -0.00049 0.00000 -0.00242 -0.00271 1.95778 A33 1.94207 -0.00087 0.00000 -0.00445 -0.00362 1.93845 A34 1.86655 -0.00024 0.00000 0.00450 0.00463 1.87118 A35 1.91967 -0.00013 0.00000 -0.01375 -0.01366 1.90602 A36 1.91087 0.00119 0.00000 0.00657 0.00603 1.91690 A37 1.91749 0.00263 0.00000 0.02925 0.02927 1.94676 A38 1.87091 -0.00095 0.00000 0.00409 0.00430 1.87521 A39 1.95809 -0.00111 0.00000 -0.00812 -0.00811 1.94998 A40 1.90689 -0.00015 0.00000 -0.01882 -0.01930 1.88758 A41 1.93582 -0.00081 0.00000 -0.01047 -0.01020 1.92562 A42 1.87241 0.00033 0.00000 0.00321 0.00306 1.87547 A43 2.32286 0.00002 0.00000 0.00776 0.00750 2.33036 A44 1.91166 -0.00269 0.00000 -0.01668 -0.01615 1.89551 A45 2.04849 0.00267 0.00000 0.00895 0.00869 2.05718 A46 2.38377 0.00011 0.00000 0.00173 0.00234 2.38611 A47 1.89989 -0.00016 0.00000 -0.00373 -0.00504 1.89485 A48 1.99868 0.00005 0.00000 0.00151 0.00214 2.00082 A49 1.87327 0.00117 0.00000 0.00448 0.00462 1.87789 D1 0.18615 0.00084 0.00000 0.00468 0.00433 0.19048 D2 -2.98307 0.00073 0.00000 -0.00304 -0.00285 -2.98592 D3 -3.00085 -0.00014 0.00000 0.00520 0.00444 -2.99640 D4 0.11312 -0.00026 0.00000 -0.00253 -0.00274 0.11038 D5 -0.59477 0.00154 0.00000 0.08042 0.08035 -0.51442 D6 1.20246 0.00291 0.00000 0.06092 0.06144 1.26390 D7 -2.95663 -0.00060 0.00000 0.00394 0.00333 -2.95330 D8 2.59323 0.00254 0.00000 0.07971 0.08004 2.67328 D9 -1.89273 0.00391 0.00000 0.06020 0.06114 -1.83159 D10 0.23137 0.00040 0.00000 0.00323 0.00303 0.23440 D11 -3.07626 0.00023 0.00000 -0.00238 -0.00280 -3.07906 D12 0.79920 0.00159 0.00000 0.02086 0.01826 0.81746 D13 0.08083 0.00008 0.00000 -0.00986 -0.00978 0.07105 D14 0.03657 0.00011 0.00000 -0.01018 -0.00997 0.02661 D15 -2.37115 0.00147 0.00000 0.01306 0.01109 -2.36006 D16 -3.08952 -0.00004 0.00000 -0.01765 -0.01695 -3.10647 D17 0.74801 0.00077 0.00000 0.08764 0.08711 0.83512 D18 2.97003 0.00069 0.00000 0.08835 0.08796 3.05799 D19 -1.21966 0.00036 0.00000 0.08002 0.08003 -1.13964 D20 2.81177 0.00099 0.00000 0.10045 0.09998 2.91175 D21 -1.24940 0.00091 0.00000 0.10115 0.10083 -1.14857 D22 0.84410 0.00058 0.00000 0.09283 0.09289 0.93699 D23 -1.47370 0.00162 0.00000 0.10930 0.10827 -1.36543 D24 0.74832 0.00154 0.00000 0.11001 0.10911 0.85744 D25 2.84181 0.00121 0.00000 0.10168 0.10118 2.94300 D26 1.36572 0.00154 0.00000 0.01184 0.01206 1.37777 D27 -2.87765 0.00131 0.00000 0.02173 0.02184 -2.85581 D28 -0.72825 0.00186 0.00000 0.02523 0.02503 -0.70322 D29 -1.02047 -0.00037 0.00000 -0.06414 -0.06442 -1.08489 D30 1.01934 -0.00060 0.00000 -0.05425 -0.05464 0.96471 D31 -3.11445 -0.00004 0.00000 -0.05075 -0.05144 3.11730 D32 -2.78225 -0.00210 0.00000 -0.04341 -0.04351 -2.82576 D33 -0.74244 -0.00233 0.00000 -0.03352 -0.03373 -0.77616 D34 1.40696 -0.00177 0.00000 -0.03002 -0.03053 1.37642 D35 2.63794 -0.00021 0.00000 0.15346 0.15220 2.79015 D36 -1.33667 0.00033 0.00000 0.09781 0.09853 -1.23814 D37 0.51684 0.00370 0.00000 0.12658 0.12530 0.64214 D38 0.57863 -0.00153 0.00000 0.11587 0.11516 0.69379 D39 2.88720 -0.00099 0.00000 0.06022 0.06149 2.94869 D40 -1.54247 0.00238 0.00000 0.08899 0.08826 -1.45421 D41 -1.17620 -0.00234 0.00000 0.09847 0.09712 -1.07908 D42 1.13237 -0.00180 0.00000 0.04282 0.04345 1.17582 D43 2.98588 0.00157 0.00000 0.07159 0.07022 3.05610 D44 -0.57640 0.00074 0.00000 0.02657 0.02663 -0.54977 D45 1.49377 0.00145 0.00000 0.02249 0.02229 1.51606 D46 -2.73830 0.00064 0.00000 0.02438 0.02411 -2.71419 D47 2.57998 0.00059 0.00000 0.01950 0.02000 2.59999 D48 -1.63303 0.00130 0.00000 0.01543 0.01567 -1.61736 D49 0.41808 0.00049 0.00000 0.01731 0.01749 0.43557 D50 -1.35324 -0.00140 0.00000 -0.02778 -0.02698 -1.38023 D51 0.71693 -0.00069 0.00000 -0.03186 -0.03132 0.68561 D52 2.76804 -0.00150 0.00000 -0.02997 -0.02950 2.73854 D53 0.23325 0.00037 0.00000 -0.05157 -0.05481 0.17843 D54 -1.74511 0.00133 0.00000 0.00578 0.00503 -1.74008 D55 2.14632 0.00021 0.00000 -0.06688 -0.06855 2.07777 D56 1.32306 0.00103 0.00000 0.05812 0.05601 1.37906 D57 -0.65530 0.00199 0.00000 0.11546 0.11585 -0.53945 D58 -3.04705 0.00087 0.00000 0.04280 0.04227 -3.00478 D59 -1.75460 -0.00156 0.00000 0.00694 0.00515 -1.74945 D60 2.55023 -0.00060 0.00000 0.06428 0.06500 2.61522 D61 0.15847 -0.00172 0.00000 -0.00838 -0.00858 0.14989 D62 1.51833 -0.00416 0.00000 -0.01902 -0.01808 1.50025 D63 -1.67214 -0.00442 0.00000 -0.03322 -0.03199 -1.70413 D64 -0.01387 -0.00048 0.00000 -0.01786 -0.01827 -0.03214 D65 3.07885 -0.00074 0.00000 -0.03206 -0.03218 3.04666 D66 3.06516 0.00227 0.00000 0.03160 0.03132 3.09648 D67 -0.12530 0.00201 0.00000 0.01740 0.01741 -0.10790 D68 -1.12752 -0.00105 0.00000 -0.01248 -0.01292 -1.14044 D69 1.99315 -0.00080 0.00000 -0.01055 -0.01085 1.98230 D70 3.01780 0.00107 0.00000 -0.00339 -0.00310 3.01471 D71 -0.14471 0.00132 0.00000 -0.00146 -0.00103 -0.14574 D72 0.61263 -0.00059 0.00000 -0.08947 -0.08937 0.52325 D73 -2.54989 -0.00034 0.00000 -0.08754 -0.08730 -2.63719 D74 0.85938 -0.00091 0.00000 -0.02411 -0.02405 0.83533 D75 -1.18849 -0.00119 0.00000 -0.03498 -0.03460 -1.22308 D76 3.03421 -0.00102 0.00000 -0.02099 -0.02079 3.01342 D77 -1.20007 -0.00094 0.00000 -0.02431 -0.02459 -1.22466 D78 3.03525 -0.00123 0.00000 -0.03517 -0.03514 3.00011 D79 0.97476 -0.00106 0.00000 -0.02119 -0.02132 0.95343 D80 3.03692 -0.00128 0.00000 -0.02560 -0.02573 3.01119 D81 0.98906 -0.00157 0.00000 -0.03647 -0.03628 0.95278 D82 -1.07143 -0.00140 0.00000 -0.02248 -0.02247 -1.09390 D83 0.06865 -0.00003 0.00000 0.01032 0.01015 0.07880 D84 -3.09015 0.00015 0.00000 0.01195 0.01189 -3.07826 D85 0.03032 -0.00126 0.00000 -0.01772 -0.01766 0.01266 D86 3.13500 -0.00145 0.00000 -0.02840 -0.02809 3.10691 Item Value Threshold Converged? Maximum Force 0.022666 0.000450 NO RMS Force 0.003010 0.000300 NO Maximum Displacement 0.333581 0.001800 NO RMS Displacement 0.079163 0.001200 NO Predicted change in Energy=-7.388454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963651 1.249087 0.971632 2 1 0 -2.590205 1.228740 0.064489 3 6 0 -1.960587 2.428801 1.778139 4 1 0 -2.718012 3.198566 1.566062 5 6 0 -1.150298 0.166237 1.293664 6 1 0 -1.497018 -0.839677 0.957325 7 6 0 -1.068203 2.578388 2.811158 8 1 0 -1.088677 3.452534 3.478089 9 6 0 0.920753 1.372927 -0.125440 10 1 0 1.668479 1.820209 0.526995 11 6 0 0.268630 0.174008 0.084980 12 1 0 0.740702 -0.667497 0.618850 13 6 0 -0.518712 0.148994 2.650902 14 1 0 -1.306421 -0.190078 3.380626 15 1 0 0.327116 -0.580925 2.713854 16 6 0 -0.028962 1.550512 3.050334 17 1 0 0.858060 1.809994 2.404303 18 1 0 0.318525 1.552425 4.114224 19 6 0 -0.515145 -0.104714 -1.180445 20 6 0 0.421857 1.958758 -1.376300 21 8 0 0.603523 2.984813 -2.010933 22 8 0 -1.163289 -1.061925 -1.574661 23 8 0 -0.448318 1.019675 -2.001711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102675 0.000000 3 C 1.429051 2.184756 0.000000 4 H 2.173217 2.480175 1.100548 0.000000 5 C 1.392053 2.170971 2.451628 3.424463 0.000000 6 H 2.140301 2.504110 3.401703 4.262487 1.115887 7 C 2.439820 3.417928 1.373264 2.157951 2.850965 8 H 3.450084 4.341947 2.167506 2.524891 3.946550 9 C 3.088477 3.519046 3.611177 4.408485 2.785535 10 H 3.703546 4.324366 3.886627 4.713898 3.356919 11 C 2.631545 3.047264 3.594480 4.501287 1.863957 12 H 3.333358 3.872721 4.269423 5.273173 2.174021 13 C 2.473459 3.485177 2.835178 3.913270 1.497094 14 H 2.882082 3.828565 3.139175 4.094891 2.122910 15 H 3.410556 4.336448 3.894560 4.987462 2.181270 16 C 2.855675 3.946995 2.474075 3.485704 2.501899 17 H 3.213910 4.207507 2.952927 3.926712 2.822934 18 H 3.895667 4.996582 3.379302 4.292256 3.469080 19 C 2.926155 2.762940 4.154663 4.827793 2.568667 20 C 3.421560 3.417795 3.980888 4.478102 3.579597 21 O 4.301026 4.194170 4.608783 4.886019 4.684081 22 O 3.530576 3.157539 4.905316 5.516619 3.120231 23 O 3.345092 2.983383 4.308116 4.756899 3.475720 6 7 8 9 10 6 H 0.000000 7 C 3.912001 0.000000 8 H 4.994404 1.099703 0.000000 9 C 3.451610 3.746023 4.620388 0.000000 10 H 4.156988 3.644402 4.356070 1.088498 0.000000 11 C 2.214962 3.873011 4.909603 1.380923 2.205659 12 H 2.269714 4.314408 5.338214 2.179384 2.656669 13 C 2.191519 2.495912 3.452894 3.358294 3.476743 14 H 2.516087 2.836449 3.650415 4.437993 4.586338 15 H 2.545547 3.455089 4.342501 3.497360 3.513837 16 C 3.499840 1.481133 2.218932 3.319493 3.053077 17 H 3.828955 2.113398 2.764189 2.567987 2.044791 18 H 4.357105 2.161850 2.448530 4.285982 3.842173 19 C 2.464611 4.841261 5.889388 2.314792 3.374743 20 C 4.118147 4.487653 5.298884 1.468587 2.279429 21 O 5.277268 5.119806 5.762956 2.500779 2.988564 22 O 2.563537 5.700555 6.776148 3.517383 4.554401 23 O 3.648679 5.096818 6.029682 2.349369 3.393529 11 12 13 14 15 11 C 0.000000 12 H 1.102724 0.000000 13 C 2.684117 2.526265 0.000000 14 H 3.670780 3.470742 1.126034 0.000000 15 H 2.735749 2.137192 1.119004 1.807150 0.000000 16 C 3.282780 3.379950 1.537418 2.184181 2.187015 17 H 2.898816 3.056072 2.171459 3.104589 2.468647 18 H 4.258794 4.162202 2.193604 2.492977 2.551920 19 C 1.514361 2.265245 3.839739 4.629987 4.012697 20 C 2.311742 3.313533 4.514230 5.498435 4.815426 21 O 3.522162 4.502659 5.570815 6.541921 5.925748 22 O 2.516413 2.931253 4.442655 5.033436 4.565526 23 O 2.362932 3.335814 4.733904 5.582956 5.039818 16 17 18 19 20 16 C 0.000000 17 H 1.127606 0.000000 18 H 1.119202 1.811427 0.000000 19 C 4.568986 4.289780 5.610226 0.000000 20 C 4.468220 3.808591 5.506509 2.274697 0.000000 21 O 5.298460 4.575948 6.296865 3.389145 1.220061 22 O 5.431584 5.307158 6.433818 1.221373 3.417099 23 O 5.097137 4.663067 6.186803 1.393985 1.424858 21 22 23 21 O 0.000000 22 O 4.437121 0.000000 23 O 2.228950 2.242011 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 0.861069 -0.322546 1.296953 2 1 0 0.082203 -0.455432 2.066109 3 6 0 1.798150 0.746085 1.445590 4 1 0 1.821355 1.279427 2.407991 5 6 0 0.895598 -1.146916 0.175778 6 1 0 0.499718 -2.182593 0.301694 7 6 0 2.669941 1.069499 0.435027 8 1 0 3.435958 1.849735 0.552491 9 6 0 -0.698078 0.703915 -1.163560 10 1 0 -0.134718 1.297994 -1.880862 11 6 0 -0.531350 -0.643775 -0.912800 12 1 0 -0.199662 -1.351090 -1.691060 13 6 0 2.108258 -1.081428 -0.699698 14 1 0 2.915151 -1.684777 -0.196859 15 1 0 1.929084 -1.540425 -1.704382 16 6 0 2.591118 0.368535 -0.867352 17 1 0 1.838465 0.918246 -1.502037 18 1 0 3.569420 0.392244 -1.410469 19 6 0 -1.665462 -1.042348 0.008189 20 6 0 -1.757673 1.211798 -0.282618 21 8 0 -2.278427 2.290393 -0.050242 22 8 0 -2.059008 -2.113788 0.442803 23 8 0 -2.335865 0.110864 0.412981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952399 0.6673600 0.5568953 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 456.6763095303 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.015970 0.004503 0.005812 Ang= -2.01 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) = -0.341876208502E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.004892518 -0.006831506 0.004107812 2 1 -0.000564540 -0.000605575 0.000683238 3 6 0.014931073 0.006460721 0.020695172 4 1 0.000784031 0.000663247 -0.000331436 5 6 -0.032202790 0.003439814 0.017028073 6 1 -0.001021513 -0.000645229 -0.000767019 7 6 -0.017987034 -0.006216737 -0.020150576 8 1 0.000744132 0.000266663 -0.002141842 9 6 0.000636481 0.006587797 0.000135262 10 1 -0.000332050 0.003427170 -0.005055985 11 6 0.022322310 -0.012246366 -0.019079046 12 1 0.002184597 -0.002332477 -0.000432443 13 6 0.002482759 0.014203521 0.007801451 14 1 0.001406517 -0.000185480 0.000843836 15 1 0.000350495 0.000950223 -0.000752823 16 6 -0.001469680 -0.010393600 -0.002937874 17 1 0.000736679 0.000219089 0.003112439 18 1 -0.001788857 -0.000654456 0.000393732 19 6 -0.002516756 0.001092927 -0.003046486 20 6 0.006861681 0.002147047 -0.000559169 21 8 -0.000717610 0.000913798 0.001234508 22 8 0.001140385 0.001256076 0.000073501 23 8 -0.000872830 -0.001516666 -0.000854325 ------------------------------------------------------------------- Cartesian Forces: Max 0.032202790 RMS 0.008062525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032685670 RMS 0.003960065 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 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 --- -0.05729 -0.00778 0.00476 0.00570 0.00908 Eigenvalues --- 0.01007 0.01402 0.01501 0.01804 0.02060 Eigenvalues --- 0.02158 0.02553 0.02720 0.02759 0.03080 Eigenvalues --- 0.03178 0.03248 0.03599 0.03645 0.03843 Eigenvalues --- 0.03927 0.04313 0.04559 0.05039 0.05492 Eigenvalues --- 0.05838 0.06246 0.06504 0.07099 0.07687 Eigenvalues --- 0.08238 0.08795 0.09721 0.10042 0.10154 Eigenvalues --- 0.10919 0.12251 0.13729 0.14342 0.17677 Eigenvalues --- 0.22574 0.24476 0.30595 0.32443 0.33478 Eigenvalues --- 0.34590 0.35692 0.38227 0.39103 0.39780 Eigenvalues --- 0.39934 0.40025 0.40582 0.40697 0.41929 Eigenvalues --- 0.42376 0.43632 0.44423 0.45850 0.58069 Eigenvalues --- 0.61661 0.93643 0.95133 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D60 D56 1 -0.67425 -0.38993 -0.25078 -0.15253 -0.15013 D73 D72 D64 D65 D28 1 0.14121 0.13887 0.12604 0.10595 -0.09597 RFO step: Lambda0=1.083350131D-02 Lambda=-1.40905473D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.04796957 RMS(Int)= 0.00490579 Iteration 2 RMS(Cart)= 0.00767789 RMS(Int)= 0.00032499 Iteration 3 RMS(Cart)= 0.00001143 RMS(Int)= 0.00032490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08375 -0.00023 0.00000 -0.00040 -0.00040 2.08336 R2 2.70052 0.00085 0.00000 0.00377 0.00393 2.70444 R3 2.63060 -0.00879 0.00000 -0.00772 -0.00812 2.62248 R4 2.07973 -0.00001 0.00000 0.00111 0.00111 2.08084 R5 2.59509 -0.02580 0.00000 -0.04558 -0.04502 2.55007 R6 2.10872 0.00113 0.00000 -0.00130 -0.00130 2.10742 R7 3.52237 0.03269 0.00000 -0.04504 -0.04491 3.47746 R8 2.82910 0.00386 0.00000 0.00991 0.01004 2.83914 R9 2.07814 -0.00110 0.00000 0.00130 0.00130 2.07944 R10 7.07896 0.00632 0.00000 -0.26581 -0.26606 6.81289 R11 2.79894 -0.00017 0.00000 0.01792 0.01795 2.81689 R12 2.05696 -0.00185 0.00000 0.00089 0.00089 2.05785 R13 2.60957 0.00844 0.00000 0.01599 0.01587 2.62543 R14 2.77523 -0.00177 0.00000 -0.00145 -0.00160 2.77362 R15 2.08385 0.00251 0.00000 0.00387 0.00387 2.08772 R16 2.86173 0.00276 0.00000 0.00718 0.00728 2.86901 R17 2.12790 -0.00038 0.00000 0.00009 0.00009 2.12799 R18 2.11461 -0.00040 0.00000 0.00076 0.00076 2.11537 R19 2.90530 -0.01141 0.00000 -0.04420 -0.04418 2.86112 R20 2.13087 -0.00115 0.00000 -0.00109 -0.00109 2.12978 R21 2.11499 -0.00018 0.00000 0.00110 0.00110 2.11608 R22 2.30806 -0.00161 0.00000 -0.00110 -0.00110 2.30696 R23 2.63425 0.00123 0.00000 -0.00474 -0.00459 2.62966 R24 2.30558 0.00002 0.00000 -0.00014 -0.00014 2.30544 R25 2.69259 0.00267 0.00000 0.00091 0.00090 2.69349 A1 2.07229 0.00019 0.00000 0.00065 0.00100 2.07329 A2 2.10361 -0.00027 0.00000 -0.00078 -0.00045 2.10316 A3 2.10638 0.00009 0.00000 -0.00016 -0.00087 2.10552 A4 2.05689 0.00022 0.00000 0.00395 0.00382 2.06070 A5 2.11280 0.00031 0.00000 -0.01092 -0.01067 2.10213 A6 2.11297 -0.00055 0.00000 0.00721 0.00707 2.12003 A7 2.03750 0.00045 0.00000 -0.00119 -0.00084 2.03666 A8 1.86662 -0.00012 0.00000 -0.01668 -0.01674 1.84988 A9 2.05463 -0.00292 0.00000 -0.01146 -0.01156 2.04307 A10 1.61565 0.00050 0.00000 0.00960 0.00963 1.62528 A11 1.97572 0.00205 0.00000 0.00923 0.00904 1.98476 A12 1.84084 0.00074 0.00000 0.01526 0.01499 1.85583 A13 2.13021 -0.00272 0.00000 -0.01391 -0.01392 2.11629 A14 1.28729 0.00351 0.00000 0.03449 0.03459 1.32188 A15 2.09651 0.00542 0.00000 0.02783 0.02693 2.12344 A16 2.40551 -0.00407 0.00000 -0.06083 -0.06106 2.34445 A17 2.05643 -0.00269 0.00000 -0.01393 -0.01302 2.04342 A18 1.08233 0.00402 0.00000 0.02770 0.02751 1.10983 A19 1.33113 0.00103 0.00000 -0.02019 -0.01982 1.31131 A20 1.47987 0.00056 0.00000 0.02717 0.02667 1.50654 A21 1.93796 0.00026 0.00000 -0.02708 -0.02755 1.91041 A22 2.20163 0.00202 0.00000 0.01177 0.01166 2.21329 A23 2.18949 -0.00336 0.00000 -0.01144 -0.01214 2.17735 A24 1.89198 0.00136 0.00000 -0.00067 -0.00024 1.89175 A25 2.05095 -0.00528 0.00000 -0.00215 -0.00285 2.04810 A26 1.57956 0.00155 0.00000 0.01775 0.01760 1.59716 A27 1.71843 0.00415 0.00000 0.01274 0.01359 1.73202 A28 2.13429 0.00136 0.00000 -0.01236 -0.01205 2.12224 A29 1.85134 -0.00230 0.00000 -0.00656 -0.00690 1.84444 A30 2.07792 0.00098 0.00000 0.00025 -0.00008 2.07784 A31 1.87115 -0.00059 0.00000 -0.00523 -0.00505 1.86610 A32 1.95778 0.00113 0.00000 -0.00326 -0.00334 1.95444 A33 1.93845 0.00033 0.00000 0.00626 0.00604 1.94449 A34 1.87118 0.00007 0.00000 -0.00210 -0.00216 1.86903 A35 1.90602 0.00007 0.00000 0.00414 0.00421 1.91022 A36 1.91690 -0.00102 0.00000 -0.00002 0.00007 1.91697 A37 1.94676 -0.00287 0.00000 -0.01131 -0.01120 1.93556 A38 1.87521 -0.00002 0.00000 -0.00251 -0.00234 1.87287 A39 1.94998 0.00188 0.00000 -0.00018 -0.00034 1.94964 A40 1.88758 0.00285 0.00000 0.01412 0.01387 1.90145 A41 1.92562 -0.00090 0.00000 0.00622 0.00636 1.93198 A42 1.87547 -0.00077 0.00000 -0.00584 -0.00589 1.86958 A43 2.33036 0.00032 0.00000 -0.00331 -0.00336 2.32700 A44 1.89551 0.00010 0.00000 0.00555 0.00564 1.90114 A45 2.05718 -0.00042 0.00000 -0.00216 -0.00221 2.05497 A46 2.38611 -0.00048 0.00000 0.00164 0.00177 2.38788 A47 1.89485 -0.00059 0.00000 0.00432 0.00405 1.89890 A48 2.00082 0.00109 0.00000 -0.00615 -0.00601 1.99481 A49 1.87789 0.00166 0.00000 -0.00105 -0.00103 1.87686 D1 0.19048 0.00018 0.00000 -0.02338 -0.02349 0.16699 D2 -2.98592 -0.00073 0.00000 -0.01555 -0.01565 -3.00157 D3 -2.99640 0.00039 0.00000 -0.03062 -0.03094 -3.02734 D4 0.11038 -0.00051 0.00000 -0.02279 -0.02309 0.08729 D5 -0.51442 0.00028 0.00000 0.04101 0.04090 -0.47352 D6 1.26390 0.00100 0.00000 0.04233 0.04238 1.30628 D7 -2.95330 0.00003 0.00000 0.04214 0.04198 -2.91132 D8 2.67328 0.00004 0.00000 0.04834 0.04844 2.72171 D9 -1.83159 0.00077 0.00000 0.04966 0.04992 -1.78167 D10 0.23440 -0.00021 0.00000 0.04947 0.04951 0.28391 D11 -3.07906 0.00096 0.00000 -0.02851 -0.02850 -3.10757 D12 0.81746 0.00440 0.00000 0.02724 0.02711 0.84458 D13 0.07105 -0.00027 0.00000 -0.02707 -0.02747 0.04359 D14 0.02661 0.00005 0.00000 -0.02051 -0.02047 0.00613 D15 -2.36006 0.00348 0.00000 0.03524 0.03515 -2.32491 D16 -3.10647 -0.00119 0.00000 -0.01907 -0.01943 -3.12590 D17 0.83512 -0.00145 0.00000 0.05511 0.05459 0.88971 D18 3.05799 -0.00095 0.00000 0.05115 0.05064 3.10863 D19 -1.13964 0.00070 0.00000 0.05573 0.05536 -1.08428 D20 2.91175 -0.00081 0.00000 0.05374 0.05352 2.96527 D21 -1.14857 -0.00031 0.00000 0.04979 0.04957 -1.09900 D22 0.93699 0.00135 0.00000 0.05437 0.05429 0.99128 D23 -1.36543 0.00165 0.00000 0.06931 0.06919 -1.29624 D24 0.85744 0.00215 0.00000 0.06536 0.06524 0.92268 D25 2.94300 0.00380 0.00000 0.06993 0.06996 3.01296 D26 1.37777 -0.00007 0.00000 -0.03528 -0.03508 1.34269 D27 -2.85581 0.00028 0.00000 -0.04291 -0.04265 -2.89846 D28 -0.70322 0.00002 0.00000 -0.04067 -0.04052 -0.74375 D29 -1.08489 0.00021 0.00000 -0.03053 -0.03053 -1.11543 D30 0.96471 0.00056 0.00000 -0.03816 -0.03810 0.92661 D31 3.11730 0.00030 0.00000 -0.03592 -0.03597 3.08132 D32 -2.82576 -0.00144 0.00000 -0.05215 -0.05235 -2.87812 D33 -0.77616 -0.00110 0.00000 -0.05978 -0.05992 -0.83608 D34 1.37642 -0.00135 0.00000 -0.05754 -0.05779 1.31863 D35 2.79015 -0.00267 0.00000 0.03358 0.03319 2.82334 D36 -1.23814 -0.00103 0.00000 0.04207 0.04140 -1.19675 D37 0.64214 0.00064 0.00000 0.05079 0.04977 0.69191 D38 0.69379 -0.00118 0.00000 0.03499 0.03508 0.72887 D39 2.94869 0.00045 0.00000 0.04348 0.04328 2.99197 D40 -1.45421 0.00212 0.00000 0.05220 0.05166 -1.40256 D41 -1.07908 -0.00246 0.00000 0.00877 0.00981 -1.06927 D42 1.17582 -0.00083 0.00000 0.01726 0.01801 1.19383 D43 3.05610 0.00084 0.00000 0.02598 0.02639 3.08249 D44 -0.54977 0.00015 0.00000 0.03970 0.04019 -0.50959 D45 1.51606 0.00196 0.00000 0.04888 0.04922 1.56529 D46 -2.71419 0.00207 0.00000 0.04014 0.04046 -2.67373 D47 2.59999 -0.00103 0.00000 0.04109 0.04120 2.64118 D48 -1.61736 0.00078 0.00000 0.05027 0.05024 -1.56713 D49 0.43557 0.00089 0.00000 0.04153 0.04148 0.47704 D50 -1.38023 -0.00416 0.00000 -0.01945 -0.01927 -1.39950 D51 0.68561 -0.00235 0.00000 -0.01027 -0.01024 0.67537 D52 2.73854 -0.00224 0.00000 -0.01901 -0.01900 2.71954 D53 0.17843 -0.00184 0.00000 -0.04148 -0.04251 0.13592 D54 -1.74008 -0.00056 0.00000 -0.05513 -0.05554 -1.79562 D55 2.07777 -0.00079 0.00000 -0.03116 -0.03170 2.04607 D56 1.37906 -0.00082 0.00000 -0.04989 -0.05061 1.32845 D57 -0.53945 0.00046 0.00000 -0.06353 -0.06364 -0.60309 D58 -3.00478 0.00023 0.00000 -0.03956 -0.03981 -3.04459 D59 -1.74945 -0.00233 0.00000 -0.02164 -0.02213 -1.77158 D60 2.61522 -0.00105 0.00000 -0.03529 -0.03515 2.58007 D61 0.14989 -0.00127 0.00000 -0.01132 -0.01132 0.13857 D62 1.50025 -0.00103 0.00000 -0.00417 -0.00354 1.49671 D63 -1.70413 -0.00038 0.00000 -0.00864 -0.00793 -1.71206 D64 -0.03214 -0.00132 0.00000 0.04463 0.04426 0.01212 D65 3.04666 -0.00067 0.00000 0.04016 0.03987 3.08653 D66 3.09648 0.00023 0.00000 0.01685 0.01672 3.11321 D67 -0.10790 0.00087 0.00000 0.01238 0.01233 -0.09556 D68 -1.14044 -0.00344 0.00000 0.00132 0.00097 -1.13947 D69 1.98230 -0.00335 0.00000 0.00648 0.00605 1.98835 D70 3.01471 0.00139 0.00000 0.00052 0.00072 3.01542 D71 -0.14574 0.00147 0.00000 0.00567 0.00580 -0.13994 D72 0.52325 0.00094 0.00000 0.02928 0.02926 0.55251 D73 -2.63719 0.00102 0.00000 0.03443 0.03435 -2.60285 D74 0.83533 -0.00180 0.00000 -0.01294 -0.01270 0.82263 D75 -1.22308 -0.00187 0.00000 -0.01207 -0.01184 -1.23493 D76 3.01342 -0.00211 0.00000 -0.01679 -0.01660 2.99682 D77 -1.22466 -0.00131 0.00000 -0.01285 -0.01277 -1.23743 D78 3.00011 -0.00139 0.00000 -0.01199 -0.01191 2.98820 D79 0.95343 -0.00162 0.00000 -0.01671 -0.01667 0.93676 D80 3.01119 -0.00085 0.00000 -0.01273 -0.01267 2.99852 D81 0.95278 -0.00092 0.00000 -0.01186 -0.01182 0.94096 D82 -1.09390 -0.00115 0.00000 -0.01658 -0.01657 -1.11048 D83 0.07880 -0.00055 0.00000 0.00257 0.00241 0.08121 D84 -3.07826 -0.00047 0.00000 0.00677 0.00656 -3.07170 D85 0.01266 -0.00004 0.00000 -0.00858 -0.00849 0.00418 D86 3.10691 0.00039 0.00000 -0.01174 -0.01156 3.09534 Item Value Threshold Converged? Maximum Force 0.032686 0.000450 NO RMS Force 0.003960 0.000300 NO Maximum Displacement 0.281852 0.001800 NO RMS Displacement 0.052739 0.001200 NO Predicted change in Energy=-2.067408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972929 1.188506 0.974424 2 1 0 -2.629923 1.129088 0.091104 3 6 0 -1.943700 2.402792 1.731252 4 1 0 -2.693883 3.175180 1.500737 5 6 0 -1.143173 0.127260 1.307792 6 1 0 -1.474560 -0.887887 0.986348 7 6 0 -1.038634 2.571971 2.717773 8 1 0 -1.024587 3.486927 3.328939 9 6 0 0.904055 1.377625 -0.074569 10 1 0 1.631500 1.825715 0.600627 11 6 0 0.242822 0.167993 0.097971 12 1 0 0.731891 -0.694689 0.584911 13 6 0 -0.514129 0.153860 2.671911 14 1 0 -1.311604 -0.150149 3.406534 15 1 0 0.318299 -0.588875 2.764007 16 6 0 -0.008697 1.537795 3.020587 17 1 0 0.894206 1.768075 2.386605 18 1 0 0.319833 1.581236 4.090209 19 6 0 -0.543634 -0.055793 -1.181239 20 6 0 0.416280 1.999673 -1.311252 21 8 0 0.614432 3.035866 -1.923960 22 8 0 -1.197695 -0.993525 -1.609247 23 8 0 -0.466023 1.091209 -1.965328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102464 0.000000 3 C 1.431130 2.187079 0.000000 4 H 2.177993 2.485488 1.101134 0.000000 5 C 1.387758 2.166660 2.449124 3.425164 0.000000 6 H 2.135397 2.490886 3.406397 4.273155 1.115198 7 C 2.413742 3.393156 1.349440 2.141235 2.824109 8 H 3.424300 4.315100 2.138392 2.495207 3.922558 9 C 3.068092 3.546579 3.524438 4.319485 2.768660 10 H 3.679357 4.347945 3.793861 4.619545 3.329209 11 C 2.592136 3.029260 3.527437 4.431159 1.840193 12 H 3.318764 3.856398 4.250562 5.248862 2.171180 13 C 2.465776 3.476812 2.825988 3.905298 1.502407 14 H 2.853858 3.790316 3.118273 4.074380 2.123686 15 H 3.407553 4.334492 3.890153 4.983694 2.183875 16 C 2.857794 3.952181 2.480894 3.493021 2.492049 17 H 3.248171 4.254070 2.980950 3.954629 2.829668 18 H 3.888330 4.989824 3.370936 4.281180 3.463564 19 C 2.870200 2.715769 4.060471 4.717600 2.566755 20 C 3.404501 3.464661 3.871542 4.354562 3.577320 21 O 4.302070 4.268738 4.506151 4.763708 4.689711 22 O 3.469525 3.073753 4.821870 5.411902 3.125420 23 O 3.304902 2.985433 4.191477 4.617348 3.478656 6 7 8 9 10 6 H 0.000000 7 C 3.893390 0.000000 8 H 4.982891 1.100393 0.000000 9 C 3.451941 3.605229 4.444398 0.000000 10 H 4.142465 3.488383 4.154288 1.088967 0.000000 11 C 2.203066 3.779498 4.802166 1.389319 2.220164 12 H 2.250978 4.284265 5.301020 2.181523 2.676187 13 C 2.201997 2.474767 3.435344 3.324454 3.418923 14 H 2.535372 2.821143 3.649209 4.400150 4.520952 15 H 2.542405 3.440109 4.328355 3.502533 3.497849 16 C 3.488669 1.490633 2.219511 3.230907 2.937575 17 H 3.824382 2.119385 2.743030 2.491971 1.933039 18 H 4.353202 2.170384 2.453295 4.210480 3.735962 19 C 2.501487 4.727839 5.755335 2.318450 3.383241 20 C 4.146353 4.321728 5.081278 1.467737 2.272070 21 O 5.313155 4.949091 5.521121 2.500778 2.978663 22 O 2.612456 5.609025 6.670090 3.520645 4.564647 23 O 3.694098 4.944894 5.837869 2.352471 3.394588 11 12 13 14 15 11 C 0.000000 12 H 1.104772 0.000000 13 C 2.682973 2.574523 0.000000 14 H 3.669339 3.526181 1.126082 0.000000 15 H 2.772416 2.220520 1.119407 1.806075 0.000000 16 C 3.237484 3.385996 1.514038 2.166951 2.166906 17 H 2.867474 3.055757 2.161133 3.096036 2.455466 18 H 4.235699 4.199612 2.178178 2.475216 2.543265 19 C 1.518213 2.270339 3.858962 4.652563 4.073336 20 C 2.317552 3.309779 4.487569 5.464872 4.828862 21 O 3.528596 4.497252 5.540906 6.501883 5.933251 22 O 2.517699 2.937165 4.484648 5.087467 4.646216 23 O 2.368964 3.335889 4.731271 5.577892 5.079808 16 17 18 19 20 16 C 0.000000 17 H 1.127030 0.000000 18 H 1.119782 1.807506 0.000000 19 C 4.525595 4.257156 5.586913 0.000000 20 C 4.377072 3.735798 5.418502 2.272285 0.000000 21 O 5.203945 4.501837 6.194591 3.383948 1.219988 22 O 5.408942 5.288602 6.435533 1.220790 3.413642 23 O 5.026722 4.609521 6.125946 1.391558 1.425336 21 22 23 21 O 0.000000 22 O 4.429316 0.000000 23 O 2.225036 2.237913 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 0.834376 -0.411715 1.287796 2 1 0 0.069397 -0.622256 2.053242 3 6 0 1.703834 0.709917 1.472512 4 1 0 1.684728 1.225638 2.445221 5 6 0 0.909853 -1.182980 0.136568 6 1 0 0.538431 -2.231867 0.211050 7 6 0 2.541330 1.095394 0.487120 8 1 0 3.237870 1.935868 0.626049 9 6 0 -0.644598 0.709024 -1.155516 10 1 0 -0.052905 1.321748 -1.833983 11 6 0 -0.498846 -0.652767 -0.922088 12 1 0 -0.195397 -1.348416 -1.724903 13 6 0 2.147249 -1.038247 -0.703152 14 1 0 2.965007 -1.611965 -0.183365 15 1 0 2.020399 -1.493022 -1.718121 16 6 0 2.557021 0.413027 -0.838065 17 1 0 1.812652 0.943651 -1.497267 18 1 0 3.556704 0.497345 -1.335493 19 6 0 -1.648682 -1.037817 -0.008532 20 6 0 -1.709562 1.217059 -0.282587 21 8 0 -2.229953 2.295583 -0.049454 22 8 0 -2.063330 -2.106560 0.411210 23 8 0 -2.305310 0.118215 0.402400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898606 0.6884168 0.5702983 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 458.4412479533 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.009617 0.006552 -0.002194 Ang= -1.36 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) = -0.339271760567E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.002680880 -0.001050298 0.000570806 2 1 -0.000511323 -0.000124139 0.000053859 3 6 -0.002383991 -0.000263305 -0.000996356 4 1 0.000461722 0.000467056 -0.001099662 5 6 -0.023842063 -0.001853596 0.017749065 6 1 -0.001457092 -0.001586878 0.000365770 7 6 0.004910761 -0.000277354 0.005821015 8 1 0.001598606 0.000500495 -0.000426534 9 6 -0.003283555 0.003598699 -0.000785595 10 1 0.000452062 0.001591544 -0.006221572 11 6 0.022440639 -0.006011144 -0.019231744 12 1 0.001324452 -0.001684338 -0.000672052 13 6 -0.000210771 -0.000990381 0.001840337 14 1 0.000880803 -0.000689655 0.001000065 15 1 0.000344733 -0.000227376 -0.001531139 16 6 -0.002735454 0.005855552 -0.001454178 17 1 0.000778243 0.000613347 0.004026157 18 1 -0.002228611 0.000084673 0.000587422 19 6 -0.000058429 0.000427337 -0.001122747 20 6 0.006981058 0.001283588 0.000374762 21 8 -0.000268391 0.002221206 0.001166211 22 8 -0.000215495 -0.000616112 0.000050759 23 8 -0.000297021 -0.001268923 -0.000064649 ------------------------------------------------------------------- Cartesian Forces: Max 0.023842063 RMS 0.005498993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029205005 RMS 0.002853943 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04897 -0.00159 0.00529 0.00615 0.00935 Eigenvalues --- 0.01009 0.01403 0.01502 0.01802 0.02062 Eigenvalues --- 0.02157 0.02545 0.02732 0.02759 0.03085 Eigenvalues --- 0.03186 0.03236 0.03599 0.03658 0.03843 Eigenvalues --- 0.03923 0.04337 0.04558 0.05045 0.05501 Eigenvalues --- 0.05869 0.06192 0.06521 0.07112 0.07712 Eigenvalues --- 0.08292 0.08707 0.09745 0.09941 0.10132 Eigenvalues --- 0.10984 0.12364 0.13768 0.14423 0.17776 Eigenvalues --- 0.22657 0.24694 0.31022 0.32467 0.33834 Eigenvalues --- 0.34798 0.36312 0.38384 0.39183 0.39785 Eigenvalues --- 0.39936 0.40033 0.40585 0.40704 0.42130 Eigenvalues --- 0.42420 0.43739 0.44442 0.46033 0.58653 Eigenvalues --- 0.61779 0.93644 0.95143 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D60 D72 1 -0.65646 -0.26157 -0.25961 -0.16578 0.15285 D73 D56 D64 A21 D55 1 0.15253 -0.14848 0.11875 0.11397 0.10405 RFO step: Lambda0=9.140642626D-03 Lambda=-7.66982871D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.05239166 RMS(Int)= 0.00293067 Iteration 2 RMS(Cart)= 0.00414152 RMS(Int)= 0.00067012 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00067011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08336 0.00027 0.00000 0.00035 0.00035 2.08371 R2 2.70444 0.00046 0.00000 -0.01252 -0.01267 2.69178 R3 2.62248 0.00072 0.00000 0.02560 0.02522 2.64770 R4 2.08084 0.00024 0.00000 0.00027 0.00027 2.08111 R5 2.55007 0.00369 0.00000 0.03886 0.03908 2.58915 R6 2.10742 0.00177 0.00000 0.00549 0.00549 2.11291 R7 3.47746 0.02921 0.00000 -0.07480 -0.07389 3.40357 R8 2.83914 0.00303 0.00000 -0.00289 -0.00269 2.83645 R9 2.07944 0.00020 0.00000 0.00181 0.00181 2.08125 R10 6.81289 0.00900 0.00000 -0.23190 -0.23270 6.58019 R11 2.81689 -0.00563 0.00000 -0.02573 -0.02548 2.79140 R12 2.05785 -0.00290 0.00000 -0.00356 -0.00356 2.05428 R13 2.62543 0.00503 0.00000 0.02569 0.02621 2.65164 R14 2.77362 -0.00286 0.00000 -0.01235 -0.01246 2.76116 R15 2.08772 0.00161 0.00000 0.00766 0.00766 2.09538 R16 2.86901 0.00032 0.00000 0.00149 0.00156 2.87056 R17 2.12799 0.00021 0.00000 0.00008 0.00008 2.12807 R18 2.11537 0.00028 0.00000 -0.00093 -0.00093 2.11444 R19 2.86112 0.00445 0.00000 0.01535 0.01545 2.87657 R20 2.12978 -0.00152 0.00000 -0.00286 -0.00286 2.12692 R21 2.11608 -0.00009 0.00000 0.00236 0.00236 2.11844 R22 2.30696 0.00057 0.00000 0.00241 0.00241 2.30937 R23 2.62966 0.00145 0.00000 -0.00806 -0.00796 2.62170 R24 2.30544 0.00126 0.00000 0.00258 0.00258 2.30802 R25 2.69349 0.00266 0.00000 0.02135 0.02133 2.71483 A1 2.07329 0.00032 0.00000 0.00422 0.00450 2.07779 A2 2.10316 0.00051 0.00000 -0.00189 -0.00162 2.10154 A3 2.10552 -0.00086 0.00000 -0.00402 -0.00517 2.10035 A4 2.06070 -0.00044 0.00000 0.00451 0.00462 2.06532 A5 2.10213 0.00009 0.00000 0.00273 0.00234 2.10447 A6 2.12003 0.00034 0.00000 -0.00677 -0.00666 2.11337 A7 2.03666 -0.00024 0.00000 -0.00500 -0.00506 2.03160 A8 1.84988 -0.00158 0.00000 -0.02075 -0.02018 1.82970 A9 2.04307 0.00001 0.00000 -0.00780 -0.00881 2.03426 A10 1.62528 0.00189 0.00000 0.04656 0.04670 1.67198 A11 1.98476 0.00028 0.00000 -0.02314 -0.02385 1.96091 A12 1.85583 -0.00021 0.00000 0.02930 0.02949 1.88532 A13 2.11629 -0.00020 0.00000 0.00164 0.00010 2.11638 A14 1.32188 0.00096 0.00000 0.00592 0.00617 1.32805 A15 2.12344 0.00193 0.00000 0.00909 0.00635 2.12979 A16 2.34445 -0.00271 0.00000 -0.07787 -0.07834 2.26610 A17 2.04342 -0.00173 0.00000 -0.01061 -0.00642 2.03700 A18 1.10983 0.00317 0.00000 0.07029 0.07067 1.18050 A19 1.31131 -0.00026 0.00000 -0.05885 -0.05836 1.25295 A20 1.50654 0.00212 0.00000 0.01404 0.01342 1.51996 A21 1.91041 0.00063 0.00000 0.00895 0.00901 1.91942 A22 2.21329 0.00182 0.00000 0.01767 0.01629 2.22958 A23 2.17735 -0.00310 0.00000 -0.01688 -0.01723 2.16012 A24 1.89175 0.00136 0.00000 -0.00298 -0.00275 1.88900 A25 2.04810 -0.00347 0.00000 0.01906 0.01908 2.06718 A26 1.59716 0.00176 0.00000 0.03160 0.03190 1.62906 A27 1.73202 0.00169 0.00000 0.00917 0.00924 1.74126 A28 2.12224 0.00058 0.00000 -0.01908 -0.02022 2.10203 A29 1.84444 -0.00067 0.00000 -0.00044 -0.00083 1.84361 A30 2.07784 0.00014 0.00000 -0.02609 -0.02671 2.05112 A31 1.86610 -0.00058 0.00000 -0.00668 -0.00619 1.85991 A32 1.95444 0.00020 0.00000 -0.00188 -0.00133 1.95311 A33 1.94449 0.00029 0.00000 0.00854 0.00669 1.95118 A34 1.86903 0.00001 0.00000 0.00221 0.00194 1.87097 A35 1.91022 0.00014 0.00000 -0.01030 -0.00967 1.90056 A36 1.91697 -0.00008 0.00000 0.00710 0.00756 1.92452 A37 1.93556 -0.00052 0.00000 0.02213 0.02160 1.95716 A38 1.87287 -0.00036 0.00000 0.00325 0.00317 1.87604 A39 1.94964 0.00025 0.00000 -0.00894 -0.00871 1.94093 A40 1.90145 0.00148 0.00000 0.00422 0.00366 1.90511 A41 1.93198 -0.00025 0.00000 -0.01205 -0.01137 1.92061 A42 1.86958 -0.00057 0.00000 -0.00891 -0.00898 1.86060 A43 2.32700 0.00010 0.00000 -0.00835 -0.00841 2.31859 A44 1.90114 -0.00094 0.00000 0.00265 0.00277 1.90392 A45 2.05497 0.00083 0.00000 0.00571 0.00564 2.06061 A46 2.38788 -0.00088 0.00000 -0.00267 -0.00259 2.38529 A47 1.89890 -0.00114 0.00000 0.00226 0.00210 1.90100 A48 1.99481 0.00203 0.00000 0.00045 0.00052 1.99533 A49 1.87686 0.00157 0.00000 -0.00008 0.00000 1.87686 D1 0.16699 0.00064 0.00000 -0.03430 -0.03446 0.13252 D2 -3.00157 0.00007 0.00000 -0.01467 -0.01462 -3.01619 D3 -3.02734 0.00013 0.00000 -0.07092 -0.07114 -3.09848 D4 0.08729 -0.00044 0.00000 -0.05129 -0.05129 0.03599 D5 -0.47352 0.00014 0.00000 -0.00420 -0.00450 -0.47802 D6 1.30628 0.00139 0.00000 0.03721 0.03726 1.34354 D7 -2.91132 -0.00004 0.00000 0.05460 0.05472 -2.85660 D8 2.72171 0.00067 0.00000 0.03286 0.03249 2.75421 D9 -1.78167 0.00191 0.00000 0.07428 0.07426 -1.70741 D10 0.28391 0.00049 0.00000 0.09167 0.09171 0.37563 D11 -3.10757 0.00110 0.00000 -0.03944 -0.03979 3.13583 D12 0.84458 0.00381 0.00000 0.04944 0.04950 0.89408 D13 0.04359 -0.00020 0.00000 -0.05474 -0.05509 -0.01150 D14 0.00613 0.00050 0.00000 -0.01895 -0.01921 -0.01307 D15 -2.32491 0.00320 0.00000 0.06993 0.07008 -2.25483 D16 -3.12590 -0.00081 0.00000 -0.03425 -0.03451 3.12278 D17 0.88971 -0.00010 0.00000 0.02619 0.02604 0.91575 D18 3.10863 0.00030 0.00000 0.03246 0.03234 3.14096 D19 -1.08428 0.00101 0.00000 0.01336 0.01317 -1.07111 D20 2.96527 -0.00003 0.00000 0.03294 0.03251 2.99778 D21 -1.09900 0.00037 0.00000 0.03921 0.03881 -1.06019 D22 0.99128 0.00108 0.00000 0.02011 0.01964 1.01092 D23 -1.29624 0.00089 0.00000 0.03070 0.03167 -1.26457 D24 0.92268 0.00130 0.00000 0.03697 0.03797 0.96064 D25 3.01296 0.00200 0.00000 0.01787 0.01880 3.03176 D26 1.34269 0.00058 0.00000 -0.04194 -0.04201 1.30068 D27 -2.89846 0.00035 0.00000 -0.04435 -0.04414 -2.94259 D28 -0.74375 0.00061 0.00000 -0.03012 -0.03020 -0.77394 D29 -1.11543 0.00061 0.00000 0.00825 0.00778 -1.10764 D30 0.92661 0.00037 0.00000 0.00584 0.00566 0.93227 D31 3.08132 0.00064 0.00000 0.02007 0.01960 3.10092 D32 -2.87812 -0.00158 0.00000 -0.05156 -0.05158 -2.92970 D33 -0.83608 -0.00182 0.00000 -0.05397 -0.05370 -0.88978 D34 1.31863 -0.00155 0.00000 -0.03974 -0.03977 1.27887 D35 2.82334 -0.00154 0.00000 -0.00898 -0.00951 2.81383 D36 -1.19675 -0.00034 0.00000 0.02236 0.02168 -1.17507 D37 0.69191 0.00188 0.00000 0.02455 0.02408 0.71600 D38 0.72887 -0.00147 0.00000 0.00394 0.00251 0.73137 D39 2.99197 -0.00027 0.00000 0.03528 0.03369 3.02566 D40 -1.40256 0.00195 0.00000 0.03747 0.03610 -1.36646 D41 -1.06927 -0.00259 0.00000 -0.06542 -0.06413 -1.13340 D42 1.19383 -0.00139 0.00000 -0.03408 -0.03294 1.16089 D43 3.08249 0.00083 0.00000 -0.03189 -0.03054 3.05195 D44 -0.50959 0.00133 0.00000 0.10760 0.10778 -0.40180 D45 1.56529 0.00262 0.00000 0.12723 0.12683 1.69211 D46 -2.67373 0.00185 0.00000 0.11346 0.11310 -2.56063 D47 2.64118 0.00007 0.00000 0.09286 0.09311 2.73430 D48 -1.56713 0.00135 0.00000 0.11248 0.11215 -1.45497 D49 0.47704 0.00059 0.00000 0.09872 0.09843 0.57547 D50 -1.39950 -0.00183 0.00000 0.02419 0.02604 -1.37346 D51 0.67537 -0.00055 0.00000 0.04381 0.04508 0.72045 D52 2.71954 -0.00131 0.00000 0.03005 0.03136 2.75090 D53 0.13592 0.00036 0.00000 -0.01728 -0.01753 0.11839 D54 -1.79562 0.00038 0.00000 -0.06318 -0.06291 -1.85853 D55 2.04607 0.00033 0.00000 0.00280 0.00269 2.04876 D56 1.32845 0.00112 0.00000 -0.08871 -0.08945 1.23900 D57 -0.60309 0.00113 0.00000 -0.13460 -0.13482 -0.73791 D58 -3.04459 0.00109 0.00000 -0.06863 -0.06923 -3.11382 D59 -1.77158 -0.00107 0.00000 -0.03121 -0.03132 -1.80290 D60 2.58007 -0.00105 0.00000 -0.07711 -0.07670 2.50337 D61 0.13857 -0.00110 0.00000 -0.01113 -0.01110 0.12747 D62 1.49671 -0.00229 0.00000 -0.00446 -0.00388 1.49283 D63 -1.71206 -0.00196 0.00000 -0.00363 -0.00316 -1.71522 D64 0.01212 -0.00147 0.00000 0.06825 0.06756 0.07968 D65 3.08653 -0.00114 0.00000 0.06908 0.06829 -3.12836 D66 3.11321 0.00080 0.00000 0.01323 0.01326 3.12647 D67 -0.09556 0.00113 0.00000 0.01407 0.01398 -0.08158 D68 -1.13947 -0.00220 0.00000 0.02904 0.02916 -1.11032 D69 1.98835 -0.00224 0.00000 0.02958 0.02960 2.01796 D70 3.01542 0.00113 0.00000 0.00425 0.00432 3.01974 D71 -0.13994 0.00110 0.00000 0.00479 0.00476 -0.13517 D72 0.55251 0.00086 0.00000 0.06519 0.06493 0.61744 D73 -2.60285 0.00082 0.00000 0.06573 0.06537 -2.53747 D74 0.82263 -0.00154 0.00000 -0.05947 -0.05968 0.76295 D75 -1.23493 -0.00171 0.00000 -0.07910 -0.07901 -1.31394 D76 2.99682 -0.00177 0.00000 -0.06376 -0.06372 2.93310 D77 -1.23743 -0.00109 0.00000 -0.04990 -0.04998 -1.28740 D78 2.98820 -0.00125 0.00000 -0.06953 -0.06931 2.91889 D79 0.93676 -0.00132 0.00000 -0.05419 -0.05401 0.88275 D80 2.99852 -0.00113 0.00000 -0.05067 -0.05101 2.94751 D81 0.94096 -0.00130 0.00000 -0.07030 -0.07034 0.87062 D82 -1.11048 -0.00136 0.00000 -0.05496 -0.05504 -1.16552 D83 0.08121 -0.00018 0.00000 0.00403 0.00401 0.08522 D84 -3.07170 -0.00021 0.00000 0.00435 0.00426 -3.06744 D85 0.00418 -0.00050 0.00000 -0.01025 -0.01027 -0.00610 D86 3.09534 -0.00034 0.00000 -0.00978 -0.00988 3.08546 Item Value Threshold Converged? Maximum Force 0.029205 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.245506 0.001800 NO RMS Displacement 0.053815 0.001200 NO Predicted change in Energy=-1.900512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981452 1.144708 0.974459 2 1 0 -2.662921 1.055697 0.112186 3 6 0 -1.909857 2.383193 1.674474 4 1 0 -2.629840 3.174187 1.412246 5 6 0 -1.120133 0.091589 1.309368 6 1 0 -1.455180 -0.935509 1.021331 7 6 0 -0.972064 2.576707 2.654433 8 1 0 -0.903182 3.531509 3.199023 9 6 0 0.878476 1.417035 -0.057686 10 1 0 1.559864 1.904563 0.634969 11 6 0 0.217809 0.190203 0.107651 12 1 0 0.752290 -0.682594 0.534322 13 6 0 -0.514892 0.130504 2.682366 14 1 0 -1.332101 -0.157270 3.401749 15 1 0 0.306881 -0.620061 2.797729 16 6 0 -0.011791 1.522211 3.038984 17 1 0 0.948136 1.720856 2.485928 18 1 0 0.231564 1.574377 4.132037 19 6 0 -0.569693 -0.026445 -1.173122 20 6 0 0.395891 2.033496 -1.291389 21 8 0 0.599896 3.069113 -1.905868 22 8 0 -1.221072 -0.968733 -1.598854 23 8 0 -0.496482 1.120518 -1.950197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102650 0.000000 3 C 1.424427 2.184054 0.000000 4 H 2.175052 2.485810 1.101277 0.000000 5 C 1.401104 2.177830 2.451207 3.433979 0.000000 6 H 2.146266 2.500016 3.412786 4.292114 1.118101 7 C 2.427303 3.411083 1.370119 2.155976 2.829653 8 H 3.436301 4.330691 2.157840 2.510298 3.930765 9 C 3.052650 3.563834 3.421789 4.190056 2.760450 10 H 3.637795 4.338869 3.653576 4.446316 3.305159 11 C 2.549350 3.007940 3.433818 4.326111 1.801094 12 H 3.317543 3.855323 4.217347 5.204259 2.169337 13 C 2.469079 3.475030 2.834851 3.917935 1.500984 14 H 2.829936 3.750146 3.125897 4.091559 2.117762 15 H 3.416898 4.340510 3.898098 4.994018 2.181292 16 C 2.878253 3.976465 2.491151 3.497068 2.503333 17 H 3.346486 4.372278 3.043891 4.008351 2.883841 18 H 3.879736 4.980590 3.358495 4.259611 3.463121 19 C 2.824317 2.684148 3.963735 4.601346 2.545521 20 C 3.402318 3.504632 3.772943 4.214957 3.582356 21 O 4.320067 4.332708 4.425855 4.631643 4.707642 22 O 3.415662 3.017433 4.735452 5.311793 3.097132 23 O 3.280142 2.991836 4.090258 4.480491 3.474536 6 7 8 9 10 6 H 0.000000 7 C 3.903343 0.000000 8 H 5.000129 1.101348 0.000000 9 C 3.484923 3.482087 4.272173 0.000000 10 H 4.160020 3.307668 3.909977 1.087081 0.000000 11 C 2.213804 3.687452 4.688019 1.403187 2.240135 12 H 2.274657 4.253387 5.253558 2.185140 2.712136 13 C 2.186221 2.488714 3.461869 3.332345 3.412291 14 H 2.507428 2.857050 3.719160 4.396905 4.502187 15 H 2.521895 3.446094 4.342905 3.553854 3.552636 16 C 3.492089 1.477148 2.203966 3.223819 2.897513 17 H 3.870044 2.109038 2.685953 2.562642 1.958062 18 H 4.338332 2.153300 2.447147 4.242291 3.755382 19 C 2.534977 4.646341 5.646760 2.329168 3.396026 20 C 4.194058 4.211399 4.908709 1.461141 2.254398 21 O 5.369248 4.848698 5.341626 2.494543 2.955261 22 O 2.630832 5.542797 6.585807 3.532023 4.580327 23 O 3.738492 4.852760 5.700240 2.357971 3.395050 11 12 13 14 15 11 C 0.000000 12 H 1.108825 0.000000 13 C 2.677606 2.623160 0.000000 14 H 3.657054 3.583683 1.126124 0.000000 15 H 2.810869 2.307663 1.118914 1.807008 0.000000 16 C 3.227953 3.423202 1.522215 2.166904 2.179240 17 H 2.921041 3.102207 2.169853 3.092825 2.447105 18 H 4.255798 4.278858 2.177961 2.444784 2.569360 19 C 1.519037 2.256887 3.859071 4.639809 4.109552 20 C 2.320938 3.292018 4.499070 5.459941 4.875466 21 O 3.533889 4.478064 5.561481 6.504841 5.984955 22 O 2.515088 2.920013 4.476143 5.067231 4.667564 23 O 2.368635 3.314133 4.737204 5.565458 5.120332 16 17 18 19 20 16 C 0.000000 17 H 1.125518 0.000000 18 H 1.121030 1.801280 0.000000 19 C 4.522326 4.329609 5.599050 0.000000 20 C 4.379469 3.830253 5.445305 2.278090 0.000000 21 O 5.217148 4.607270 6.231068 3.389296 1.221354 22 O 5.401547 5.350214 6.435890 1.222068 3.423812 23 O 5.028738 4.703884 6.142443 1.387345 1.436624 21 22 23 21 O 0.000000 22 O 4.440088 0.000000 23 O 2.236299 2.239072 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 0.808300 -0.458523 1.290770 2 1 0 0.052514 -0.724941 2.048164 3 6 0 1.594987 0.713596 1.481171 4 1 0 1.512587 1.248275 2.440409 5 6 0 0.918465 -1.200334 0.107269 6 1 0 0.595168 -2.269439 0.158684 7 6 0 2.437678 1.155176 0.495218 8 1 0 3.046978 2.062920 0.628340 9 6 0 -0.609992 0.733507 -1.135376 10 1 0 0.013410 1.384280 -1.743332 11 6 0 -0.455656 -0.643713 -0.915427 12 1 0 -0.190806 -1.320140 -1.753158 13 6 0 2.184313 -1.024003 -0.679807 14 1 0 2.989414 -1.579378 -0.121662 15 1 0 2.110426 -1.483062 -1.697537 16 6 0 2.581907 0.441241 -0.789874 17 1 0 1.911664 0.950662 -1.536906 18 1 0 3.626965 0.527019 -1.186363 19 6 0 -1.619025 -1.049171 -0.026802 20 6 0 -1.699829 1.212437 -0.288137 21 8 0 -2.245324 2.281570 -0.062094 22 8 0 -2.023535 -2.131853 0.370212 23 8 0 -2.295542 0.090598 0.383049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847320 0.7031690 0.5754657 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 459.1163687008 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.004786 0.007973 -0.006503 Ang= -1.30 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) = -0.325281168579E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000842333 -0.001570613 0.003572293 2 1 -0.000445010 -0.000475289 0.000280234 3 6 0.010769178 0.002668108 0.013416501 4 1 0.001206592 0.000455348 -0.000660053 5 6 -0.017701198 0.000624347 0.008646056 6 1 -0.001530654 -0.000122212 -0.000640377 7 6 -0.015412690 -0.000850678 -0.011471484 8 1 0.000284909 0.000417666 -0.001570712 9 6 -0.010781238 0.000665093 0.000260998 10 1 0.002030129 -0.000902497 -0.005384700 11 6 0.017610592 -0.004818144 -0.010064669 12 1 0.001054622 -0.000156110 -0.000137935 13 6 0.000602682 0.005576691 0.003620932 14 1 0.001147433 -0.000972519 0.001452440 15 1 0.000882576 0.000678319 -0.001620546 16 6 0.001806101 -0.004635244 -0.000499973 17 1 0.001869046 0.000049803 0.002110743 18 1 -0.001846360 -0.000108280 0.000881530 19 6 0.002053689 0.000909787 -0.002374093 20 6 0.004228556 -0.000813811 -0.002237427 21 8 -0.001878081 -0.000464030 0.001110080 22 8 -0.000198131 0.000269818 0.000024653 23 8 0.003404926 0.003574446 0.001285509 ------------------------------------------------------------------- Cartesian Forces: Max 0.017701198 RMS 0.005146052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019680887 RMS 0.002460084 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 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 --- -0.04096 -0.00326 0.00524 0.00613 0.00906 Eigenvalues --- 0.01009 0.01435 0.01544 0.01829 0.02069 Eigenvalues --- 0.02164 0.02539 0.02724 0.02780 0.03103 Eigenvalues --- 0.03190 0.03250 0.03603 0.03662 0.03849 Eigenvalues --- 0.03919 0.04360 0.04551 0.05024 0.05510 Eigenvalues --- 0.05942 0.06137 0.06524 0.07112 0.07719 Eigenvalues --- 0.08336 0.08696 0.09723 0.09943 0.10103 Eigenvalues --- 0.11078 0.12565 0.13823 0.14578 0.17901 Eigenvalues --- 0.22802 0.24798 0.31154 0.32515 0.33962 Eigenvalues --- 0.34847 0.36786 0.38454 0.39225 0.39788 Eigenvalues --- 0.39937 0.40040 0.40589 0.40717 0.42179 Eigenvalues --- 0.42533 0.43821 0.44481 0.46102 0.58896 Eigenvalues --- 0.61941 0.93651 0.95146 Eigenvectors required to have negative eigenvalues: R7 D57 R10 D60 D72 1 -0.64037 -0.23416 -0.16771 -0.16560 0.15562 D73 A21 D56 D55 D22 1 0.15427 0.13869 -0.12968 0.12897 -0.12745 RFO step: Lambda0=6.585907801D-03 Lambda=-7.18327558D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.05306886 RMS(Int)= 0.00183993 Iteration 2 RMS(Cart)= 0.00230365 RMS(Int)= 0.00087541 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00087541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08371 0.00009 0.00000 0.00061 0.00061 2.08432 R2 2.69178 0.00051 0.00000 -0.00542 -0.00531 2.68647 R3 2.64770 -0.00305 0.00000 0.01754 0.01747 2.66517 R4 2.08111 -0.00030 0.00000 0.00233 0.00233 2.08344 R5 2.58915 -0.01684 0.00000 -0.03504 -0.03486 2.55429 R6 2.11291 0.00074 0.00000 0.00507 0.00507 2.11798 R7 3.40357 0.01968 0.00000 -0.10644 -0.10678 3.29679 R8 2.83645 0.00263 0.00000 0.01432 0.01401 2.85046 R9 2.08125 -0.00040 0.00000 0.00171 0.00171 2.08296 R10 6.58019 0.00527 0.00000 -0.18446 -0.18383 6.39636 R11 2.79140 0.00312 0.00000 0.01542 0.01505 2.80646 R12 2.05428 -0.00256 0.00000 -0.00308 -0.00308 2.05121 R13 2.65164 -0.00035 0.00000 0.00924 0.01119 2.66283 R14 2.76116 -0.00172 0.00000 -0.01613 -0.01558 2.74558 R15 2.09538 0.00058 0.00000 0.00857 0.00857 2.10395 R16 2.87056 0.00115 0.00000 0.01923 0.01952 2.89008 R17 2.12807 0.00034 0.00000 -0.00069 -0.00069 2.12737 R18 2.11444 0.00003 0.00000 0.00127 0.00127 2.11572 R19 2.87657 -0.00416 0.00000 -0.01042 -0.01135 2.86521 R20 2.12692 0.00057 0.00000 0.00167 0.00167 2.12859 R21 2.11844 0.00045 0.00000 0.00288 0.00288 2.12132 R22 2.30937 -0.00011 0.00000 -0.00030 -0.00030 2.30907 R23 2.62170 0.00073 0.00000 0.00126 0.00000 2.62170 R24 2.30802 -0.00127 0.00000 0.00191 0.00191 2.30993 R25 2.71483 -0.00487 0.00000 -0.02421 -0.02534 2.68949 A1 2.07779 0.00026 0.00000 0.00152 0.00191 2.07970 A2 2.10154 -0.00027 0.00000 -0.00719 -0.00682 2.09472 A3 2.10035 -0.00002 0.00000 0.00280 0.00141 2.10176 A4 2.06532 -0.00036 0.00000 -0.00178 -0.00147 2.06385 A5 2.10447 0.00136 0.00000 0.00633 0.00527 2.10974 A6 2.11337 -0.00100 0.00000 -0.00435 -0.00404 2.10933 A7 2.03160 0.00031 0.00000 -0.02127 -0.02271 2.00889 A8 1.82970 0.00080 0.00000 0.03263 0.03218 1.86189 A9 2.03426 -0.00179 0.00000 -0.03211 -0.03274 2.00152 A10 1.67198 0.00040 0.00000 0.04425 0.04459 1.71657 A11 1.96091 0.00108 0.00000 -0.00829 -0.01012 1.95079 A12 1.88532 -0.00044 0.00000 0.00984 0.01068 1.89600 A13 2.11638 -0.00121 0.00000 -0.00626 -0.00637 2.11002 A14 1.32805 0.00200 0.00000 0.01552 0.01584 1.34389 A15 2.12979 0.00255 0.00000 0.00835 0.00745 2.13724 A16 2.26610 -0.00205 0.00000 -0.05885 -0.05948 2.20662 A17 2.03700 -0.00134 0.00000 -0.00211 -0.00110 2.03589 A18 1.18050 0.00148 0.00000 0.03936 0.03988 1.22038 A19 1.25295 0.00051 0.00000 -0.08173 -0.07985 1.17310 A20 1.51996 0.00108 0.00000 0.01909 0.01781 1.53777 A21 1.91942 0.00068 0.00000 0.09219 0.09076 2.01018 A22 2.22958 0.00098 0.00000 0.00772 0.00651 2.23608 A23 2.16012 -0.00271 0.00000 -0.03117 -0.02856 2.13156 A24 1.88900 0.00196 0.00000 0.02447 0.02303 1.91203 A25 2.06718 -0.00314 0.00000 -0.00310 -0.00239 2.06479 A26 1.62906 0.00070 0.00000 0.03198 0.03316 1.66222 A27 1.74126 0.00357 0.00000 0.08528 0.08452 1.82578 A28 2.10203 0.00157 0.00000 -0.02126 -0.02349 2.07853 A29 1.84361 -0.00270 0.00000 -0.03276 -0.03291 1.81070 A30 2.05112 0.00057 0.00000 -0.03142 -0.03552 2.01560 A31 1.85991 0.00012 0.00000 0.00460 0.00490 1.86481 A32 1.95311 0.00036 0.00000 -0.01285 -0.01275 1.94036 A33 1.95118 -0.00024 0.00000 0.00883 0.00814 1.95931 A34 1.87097 -0.00002 0.00000 0.00163 0.00154 1.87251 A35 1.90056 -0.00006 0.00000 -0.00035 -0.00034 1.90021 A36 1.92452 -0.00015 0.00000 -0.00165 -0.00128 1.92324 A37 1.95716 -0.00166 0.00000 0.00397 0.00315 1.96031 A38 1.87604 0.00034 0.00000 0.00651 0.00684 1.88288 A39 1.94093 0.00083 0.00000 -0.00965 -0.00953 1.93140 A40 1.90511 0.00129 0.00000 0.00504 0.00511 1.91022 A41 1.92061 -0.00022 0.00000 -0.00083 -0.00047 1.92014 A42 1.86060 -0.00049 0.00000 -0.00504 -0.00514 1.85545 A43 2.31859 0.00006 0.00000 -0.00729 -0.00774 2.31085 A44 1.90392 0.00026 0.00000 0.01053 0.01141 1.91533 A45 2.06061 -0.00032 0.00000 -0.00316 -0.00361 2.05700 A46 2.38529 0.00060 0.00000 0.01046 0.00981 2.39510 A47 1.90100 0.00020 0.00000 -0.00184 -0.00055 1.90045 A48 1.99533 -0.00080 0.00000 -0.00836 -0.00901 1.98632 A49 1.87686 0.00036 0.00000 0.00095 0.00031 1.87718 D1 0.13252 -0.00017 0.00000 -0.04655 -0.04651 0.08601 D2 -3.01619 -0.00031 0.00000 -0.01524 -0.01536 -3.03154 D3 -3.09848 -0.00062 0.00000 -0.08361 -0.08390 3.10080 D4 0.03599 -0.00076 0.00000 -0.05229 -0.05275 -0.01676 D5 -0.47802 -0.00013 0.00000 -0.02870 -0.02809 -0.50611 D6 1.34354 0.00093 0.00000 0.03420 0.03403 1.37757 D7 -2.85660 -0.00009 0.00000 0.05141 0.05085 -2.80576 D8 2.75421 0.00030 0.00000 0.00840 0.00917 2.76338 D9 -1.70741 0.00136 0.00000 0.07131 0.07129 -1.63613 D10 0.37563 0.00034 0.00000 0.08851 0.08811 0.46373 D11 3.13583 0.00042 0.00000 -0.03943 -0.03926 3.09657 D12 0.89408 0.00188 0.00000 0.02216 0.02264 0.91672 D13 -0.01150 -0.00017 0.00000 -0.04268 -0.04291 -0.05441 D14 -0.01307 0.00027 0.00000 -0.00724 -0.00729 -0.02036 D15 -2.25483 0.00174 0.00000 0.05436 0.05461 -2.20021 D16 3.12278 -0.00031 0.00000 -0.01049 -0.01093 3.11184 D17 0.91575 -0.00220 0.00000 -0.01867 -0.01866 0.89708 D18 3.14096 -0.00128 0.00000 -0.02324 -0.02469 3.11628 D19 -1.07111 0.00004 0.00000 -0.03452 -0.03524 -1.10635 D20 2.99778 -0.00151 0.00000 -0.01677 -0.01600 2.98178 D21 -1.06019 -0.00059 0.00000 -0.02134 -0.02202 -1.08221 D22 1.01092 0.00072 0.00000 -0.03263 -0.03257 0.97835 D23 -1.26457 -0.00030 0.00000 -0.00495 -0.00472 -1.26929 D24 0.96064 0.00062 0.00000 -0.00952 -0.01074 0.94990 D25 3.03176 0.00193 0.00000 -0.02081 -0.02129 3.01046 D26 1.30068 0.00013 0.00000 -0.03730 -0.03676 1.26392 D27 -2.94259 0.00037 0.00000 -0.03947 -0.03883 -2.98143 D28 -0.77394 0.00027 0.00000 -0.04468 -0.04405 -0.81799 D29 -1.10764 0.00043 0.00000 0.04461 0.04447 -1.06317 D30 0.93227 0.00067 0.00000 0.04244 0.04239 0.97466 D31 3.10092 0.00057 0.00000 0.03724 0.03718 3.13810 D32 -2.92970 -0.00029 0.00000 -0.00841 -0.00870 -2.93839 D33 -0.88978 -0.00005 0.00000 -0.01058 -0.01077 -0.90055 D34 1.27887 -0.00015 0.00000 -0.01579 -0.01599 1.26288 D35 2.81383 -0.00091 0.00000 -0.02551 -0.02665 2.78717 D36 -1.17507 -0.00053 0.00000 0.00315 0.00279 -1.17228 D37 0.71600 0.00200 0.00000 0.04239 0.04484 0.76084 D38 0.73137 -0.00057 0.00000 -0.01911 -0.02086 0.71052 D39 3.02566 -0.00019 0.00000 0.00954 0.00859 3.03425 D40 -1.36646 0.00234 0.00000 0.04879 0.05064 -1.31582 D41 -1.13340 -0.00029 0.00000 -0.05617 -0.05656 -1.18996 D42 1.16089 0.00010 0.00000 -0.02752 -0.02712 1.13377 D43 3.05195 0.00263 0.00000 0.01173 0.01493 3.06689 D44 -0.40180 0.00041 0.00000 0.08219 0.08248 -0.31932 D45 1.69211 0.00123 0.00000 0.09503 0.09525 1.78736 D46 -2.56063 0.00130 0.00000 0.08756 0.08789 -2.47274 D47 2.73430 -0.00015 0.00000 0.07906 0.07896 2.81326 D48 -1.45497 0.00067 0.00000 0.09190 0.09173 -1.36324 D49 0.57547 0.00074 0.00000 0.08443 0.08437 0.65984 D50 -1.37346 -0.00177 0.00000 0.02578 0.02587 -1.34759 D51 0.72045 -0.00095 0.00000 0.03862 0.03863 0.75909 D52 2.75090 -0.00088 0.00000 0.03115 0.03127 2.78217 D53 0.11839 -0.00052 0.00000 0.00951 0.00942 0.12781 D54 -1.85853 -0.00011 0.00000 -0.01572 -0.01603 -1.87455 D55 2.04876 0.00050 0.00000 0.09159 0.09064 2.13940 D56 1.23900 0.00070 0.00000 -0.08612 -0.08546 1.15354 D57 -0.73791 0.00111 0.00000 -0.11136 -0.11091 -0.84882 D58 -3.11382 0.00171 0.00000 -0.00405 -0.00424 -3.11805 D59 -1.80290 -0.00172 0.00000 -0.09570 -0.09560 -1.89850 D60 2.50337 -0.00131 0.00000 -0.12093 -0.12104 2.38232 D61 0.12747 -0.00071 0.00000 -0.01362 -0.01437 0.11309 D62 1.49283 -0.00164 0.00000 -0.05273 -0.05435 1.43848 D63 -1.71522 -0.00167 0.00000 -0.04760 -0.04919 -1.76441 D64 0.07968 -0.00198 0.00000 -0.00103 -0.00026 0.07942 D65 -3.12836 -0.00201 0.00000 0.00410 0.00489 -3.12347 D66 3.12647 0.00057 0.00000 0.01062 0.01136 3.13783 D67 -0.08158 0.00053 0.00000 0.01575 0.01652 -0.06506 D68 -1.11032 -0.00190 0.00000 0.02046 0.02112 -1.08920 D69 2.01796 -0.00232 0.00000 0.02824 0.02871 2.04667 D70 3.01974 0.00104 0.00000 -0.00155 -0.00086 3.01888 D71 -0.13517 0.00062 0.00000 0.00624 0.00673 -0.12844 D72 0.61744 0.00103 0.00000 0.09669 0.09496 0.71240 D73 -2.53747 0.00062 0.00000 0.10448 0.10256 -2.43492 D74 0.76295 -0.00116 0.00000 -0.03285 -0.03262 0.73033 D75 -1.31394 -0.00140 0.00000 -0.04675 -0.04657 -1.36051 D76 2.93310 -0.00144 0.00000 -0.04313 -0.04306 2.89004 D77 -1.28740 -0.00113 0.00000 -0.04352 -0.04333 -1.33073 D78 2.91889 -0.00136 0.00000 -0.05743 -0.05728 2.86161 D79 0.88275 -0.00140 0.00000 -0.05380 -0.05377 0.82898 D80 2.94751 -0.00098 0.00000 -0.04435 -0.04425 2.90326 D81 0.87062 -0.00121 0.00000 -0.05825 -0.05820 0.81242 D82 -1.16552 -0.00125 0.00000 -0.05463 -0.05469 -1.22021 D83 0.08522 0.00000 0.00000 0.00661 0.00628 0.09150 D84 -3.06744 -0.00035 0.00000 0.01302 0.01256 -3.05488 D85 -0.00610 -0.00037 0.00000 -0.01397 -0.01400 -0.02010 D86 3.08546 -0.00034 0.00000 -0.00936 -0.00946 3.07601 Item Value Threshold Converged? Maximum Force 0.019681 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.262483 0.001800 NO RMS Displacement 0.052377 0.001200 NO Predicted change in Energy=-1.042187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022629 1.136360 1.031139 2 1 0 -2.749185 1.038867 0.207025 3 6 0 -1.903281 2.382116 1.705563 4 1 0 -2.602569 3.190665 1.435800 5 6 0 -1.121158 0.086835 1.304866 6 1 0 -1.490461 -0.938015 1.041323 7 6 0 -0.939881 2.579436 2.632893 8 1 0 -0.820408 3.558249 3.125454 9 6 0 0.798597 1.450173 -0.042808 10 1 0 1.420964 1.985174 0.667572 11 6 0 0.158940 0.205956 0.125567 12 1 0 0.743776 -0.653963 0.523163 13 6 0 -0.511044 0.124223 2.683860 14 1 0 -1.321990 -0.169215 3.407455 15 1 0 0.311502 -0.628854 2.782707 16 6 0 -0.003154 1.505124 3.049976 17 1 0 0.983790 1.689303 2.539288 18 1 0 0.197457 1.560757 4.153056 19 6 0 -0.531124 -0.032681 -1.218242 20 6 0 0.412079 2.026812 -1.319130 21 8 0 0.649231 3.045149 -1.952312 22 8 0 -1.132225 -0.992586 -1.676846 23 8 0 -0.417079 1.099968 -2.011229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102975 0.000000 3 C 1.421619 2.183000 0.000000 4 H 2.172613 2.482261 1.102509 0.000000 5 C 1.410347 2.182222 2.457762 3.441727 0.000000 6 H 2.141574 2.487670 3.410998 4.293995 1.120784 7 C 2.412556 3.395846 1.351671 2.138028 2.830120 8 H 3.420093 4.310997 2.138221 2.483172 3.931375 9 C 3.034988 3.580272 3.350442 4.096769 2.713001 10 H 3.565248 4.300900 3.505080 4.269917 3.236081 11 C 2.538691 3.026147 3.388925 4.272134 1.744587 12 H 3.334110 3.894405 4.197947 5.178039 2.153559 13 C 2.457804 3.461295 2.827273 3.916018 1.508398 14 H 2.800411 3.706629 3.121479 4.100744 2.127622 15 H 3.410592 4.333963 3.889916 4.989458 2.179161 16 C 2.879231 3.980007 2.487377 3.493361 2.511352 17 H 3.408638 4.449452 3.083872 4.041503 2.919334 18 H 3.854252 4.952396 3.328355 4.228501 3.467474 19 C 2.941251 2.845943 4.032703 4.660984 2.593934 20 C 3.499211 3.646749 3.825690 4.246445 3.605507 21 O 4.436586 4.498571 4.509432 4.698370 4.742901 22 O 3.557867 3.207854 4.839818 5.417570 3.171100 23 O 3.440220 3.219177 4.203242 4.585781 3.538170 6 7 8 9 10 6 H 0.000000 7 C 3.899833 0.000000 8 H 5.000897 1.102255 0.000000 9 C 3.481173 3.384806 4.135582 0.000000 10 H 4.142598 3.128772 3.679605 1.085452 0.000000 11 C 2.206309 3.623189 4.603945 1.409109 2.247686 12 H 2.311058 4.211951 5.192429 2.179614 2.728458 13 C 2.187587 2.492904 3.476096 3.302729 3.355773 14 H 2.493595 2.881152 3.771618 4.361607 4.435329 15 H 2.524890 3.446959 4.350923 3.541631 3.540882 16 C 3.495097 1.485113 2.211091 3.195486 2.816807 17 H 3.907508 2.121699 2.663021 2.599749 1.944731 18 H 4.333106 2.154562 2.466169 4.240150 3.718292 19 C 2.616408 4.671346 5.643240 2.312717 3.382112 20 C 4.240472 4.213274 4.859902 1.452896 2.228580 21 O 5.422705 4.875066 5.311009 2.492482 2.929661 22 O 2.742217 5.600909 6.623399 3.516423 4.569697 23 O 3.824081 4.902042 5.708882 2.339913 3.367190 11 12 13 14 15 11 C 0.000000 12 H 1.113362 0.000000 13 C 2.645831 2.617014 0.000000 14 H 3.620040 3.580713 1.125757 0.000000 15 H 2.789368 2.300659 1.119588 1.808279 0.000000 16 C 3.204103 3.406515 1.516206 2.161142 2.173546 17 H 2.950720 3.100527 2.169079 3.086167 2.425918 18 H 4.249428 4.287141 2.173508 2.420215 2.585586 19 C 1.529365 2.245852 3.905307 4.694803 4.131953 20 C 2.338108 3.269651 4.527244 5.492735 4.887509 21 O 3.552322 4.452005 5.601084 6.553240 6.002730 22 O 2.520377 2.911028 4.544105 5.154034 4.701518 23 O 2.386829 3.293478 4.796329 5.638424 5.147959 16 17 18 19 20 16 C 0.000000 17 H 1.126402 0.000000 18 H 1.122553 1.799748 0.000000 19 C 4.567415 4.402184 5.649842 0.000000 20 C 4.419690 3.915119 5.496189 2.267449 0.000000 21 O 5.274482 4.703692 6.299447 3.377149 1.222363 22 O 5.464083 5.426402 6.501951 1.221908 3.410220 23 O 5.094240 4.797599 6.211955 1.387346 1.423216 21 22 23 21 O 0.000000 22 O 4.421852 0.000000 23 O 2.219059 2.236521 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 0.896396 -0.476737 1.321192 2 1 0 0.191839 -0.765076 2.119323 3 6 0 1.651966 0.719091 1.462997 4 1 0 1.569112 1.279668 2.408732 5 6 0 0.929756 -1.203543 0.113004 6 1 0 0.637401 -2.282122 0.198763 7 6 0 2.429575 1.172068 0.454457 8 1 0 2.982459 2.120992 0.548417 9 6 0 -0.576800 0.736708 -1.038553 10 1 0 0.071373 1.412379 -1.587686 11 6 0 -0.421315 -0.649909 -0.841816 12 1 0 -0.199274 -1.299476 -1.718363 13 6 0 2.193012 -1.028629 -0.692511 14 1 0 3.006367 -1.585546 -0.148796 15 1 0 2.093285 -1.492019 -1.706810 16 6 0 2.596145 0.427460 -0.819660 17 1 0 1.954661 0.927530 -1.598897 18 1 0 3.654279 0.502528 -1.186871 19 6 0 -1.655310 -1.042089 -0.027931 20 6 0 -1.719574 1.210744 -0.276801 21 8 0 -2.288830 2.274675 -0.081433 22 8 0 -2.097139 -2.123893 0.329204 23 8 0 -2.352107 0.097987 0.345469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2996591 0.6894674 0.5631803 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 458.1930942117 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000560 -0.001545 0.000503 Ang= 0.20 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) = -0.320959217803E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 -0.000180257 0.000986513 -0.001684228 2 1 -0.000598260 -0.000399539 0.000924079 3 6 -0.007087645 -0.002419209 -0.006248075 4 1 0.000059002 0.000044640 -0.000762478 5 6 -0.008872150 0.000961392 0.002392671 6 1 -0.000489384 0.000263486 -0.000924298 7 6 0.007361958 -0.000863444 0.007988285 8 1 0.001158041 0.000029716 -0.000319254 9 6 -0.002768695 0.008512155 0.005552324 10 1 0.003075528 -0.001853036 -0.003040505 11 6 0.005745307 -0.006717714 -0.008087721 12 1 0.000777474 0.000097027 -0.000299373 13 6 0.000709631 0.000742360 0.001057581 14 1 0.000973912 -0.001070547 0.000855684 15 1 0.000739800 0.000499250 -0.001038982 16 6 -0.000078679 0.002734021 -0.000433475 17 1 0.000872020 0.000282250 0.001843606 18 1 -0.001879489 0.000024364 0.000306833 19 6 -0.001561347 -0.002300980 0.002622494 20 6 0.005038087 0.003010471 -0.000152356 21 8 0.000110082 0.002896437 0.001277650 22 8 -0.000499912 0.000017303 0.000479098 23 8 -0.002605025 -0.005476917 -0.002309558 ------------------------------------------------------------------- Cartesian Forces: Max 0.008872150 RMS 0.003205776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009989272 RMS 0.001480787 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04819 -0.00239 0.00516 0.00615 0.00878 Eigenvalues --- 0.01009 0.01442 0.01602 0.01845 0.02090 Eigenvalues --- 0.02191 0.02562 0.02778 0.02903 0.03145 Eigenvalues --- 0.03216 0.03272 0.03604 0.03678 0.03863 Eigenvalues --- 0.03983 0.04393 0.04659 0.05083 0.05582 Eigenvalues --- 0.06047 0.06243 0.06531 0.07110 0.07815 Eigenvalues --- 0.08391 0.08884 0.09755 0.10001 0.10078 Eigenvalues --- 0.11282 0.12772 0.13910 0.14695 0.18366 Eigenvalues --- 0.23002 0.24918 0.31207 0.32546 0.34029 Eigenvalues --- 0.34903 0.37224 0.38563 0.39310 0.39790 Eigenvalues --- 0.39940 0.40050 0.40599 0.40727 0.42240 Eigenvalues --- 0.42678 0.43948 0.44510 0.46221 0.59113 Eigenvalues --- 0.62196 0.93674 0.95153 Eigenvectors required to have negative eigenvalues: R7 D57 R10 D60 D73 1 -0.64846 -0.23453 -0.22392 -0.17482 0.16652 D72 A21 D22 D56 D55 1 0.16439 0.14037 -0.12830 -0.12416 0.12099 RFO step: Lambda0=4.223938087D-04 Lambda=-4.41617578D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.05064061 RMS(Int)= 0.00379111 Iteration 2 RMS(Cart)= 0.00564809 RMS(Int)= 0.00059458 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00059455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08432 -0.00026 0.00000 -0.00075 -0.00075 2.08357 R2 2.68647 -0.00100 0.00000 -0.01257 -0.01236 2.67411 R3 2.66517 0.00023 0.00000 0.00961 0.00954 2.67471 R4 2.08344 0.00018 0.00000 0.00078 0.00078 2.08422 R5 2.55429 0.00999 0.00000 0.03171 0.03201 2.58630 R6 2.11798 0.00014 0.00000 0.00175 0.00175 2.11973 R7 3.29679 0.00613 0.00000 -0.02599 -0.02524 3.27155 R8 2.85046 0.00324 0.00000 0.00709 0.00721 2.85767 R9 2.08296 0.00001 0.00000 0.00093 0.00093 2.08389 R10 6.39636 0.00184 0.00000 -0.24480 -0.24564 6.15072 R11 2.80646 -0.00285 0.00000 -0.01728 -0.01705 2.78940 R12 2.05121 -0.00114 0.00000 -0.00343 -0.00343 2.04778 R13 2.66283 0.00508 0.00000 0.02443 0.02441 2.68724 R14 2.74558 0.00027 0.00000 -0.00188 -0.00185 2.74373 R15 2.10395 0.00023 0.00000 0.00445 0.00445 2.10840 R16 2.89008 -0.00216 0.00000 -0.01522 -0.01529 2.87479 R17 2.12737 0.00013 0.00000 -0.00109 -0.00109 2.12628 R18 2.11572 0.00012 0.00000 0.00227 0.00227 2.11798 R19 2.86521 0.00111 0.00000 -0.01288 -0.01276 2.85245 R20 2.12859 -0.00003 0.00000 0.00090 0.00090 2.12949 R21 2.12132 -0.00003 0.00000 0.00404 0.00404 2.12536 R22 2.30907 0.00005 0.00000 0.00224 0.00224 2.31131 R23 2.62170 0.00127 0.00000 -0.00611 -0.00608 2.61563 R24 2.30993 0.00177 0.00000 0.00057 0.00057 2.31050 R25 2.68949 0.00783 0.00000 0.04526 0.04537 2.73486 A1 2.07970 0.00038 0.00000 0.01077 0.01121 2.09091 A2 2.09472 0.00032 0.00000 0.00184 0.00224 2.09696 A3 2.10176 -0.00065 0.00000 -0.01396 -0.01486 2.08691 A4 2.06385 -0.00033 0.00000 0.00329 0.00337 2.06723 A5 2.10974 -0.00026 0.00000 0.00401 0.00332 2.11306 A6 2.10933 0.00060 0.00000 -0.00802 -0.00792 2.10142 A7 2.00889 -0.00078 0.00000 -0.01337 -0.01342 1.99547 A8 1.86189 0.00064 0.00000 0.01002 0.01061 1.87249 A9 2.00152 0.00065 0.00000 -0.00890 -0.01017 1.99134 A10 1.71657 -0.00005 0.00000 0.02993 0.02952 1.74610 A11 1.95079 0.00066 0.00000 -0.00628 -0.00603 1.94476 A12 1.89600 -0.00134 0.00000 -0.00364 -0.00314 1.89286 A13 2.11002 0.00030 0.00000 -0.01028 -0.01101 2.09901 A14 1.34389 -0.00012 0.00000 0.02134 0.02182 1.36571 A15 2.13724 0.00031 0.00000 0.00527 0.00210 2.13934 A16 2.20662 -0.00070 0.00000 -0.09064 -0.09157 2.11505 A17 2.03589 -0.00062 0.00000 0.00491 0.00873 2.04462 A18 1.22038 0.00092 0.00000 0.06743 0.06797 1.28835 A19 1.17310 0.00079 0.00000 -0.00097 -0.00079 1.17231 A20 1.53777 0.00075 0.00000 0.02749 0.02678 1.56455 A21 2.01018 0.00021 0.00000 0.00762 0.00790 2.01808 A22 2.23608 0.00106 0.00000 0.01291 0.01231 2.24839 A23 2.13156 -0.00009 0.00000 0.00321 0.00312 2.13468 A24 1.91203 -0.00084 0.00000 -0.01340 -0.01325 1.89878 A25 2.06479 -0.00184 0.00000 -0.00637 -0.00613 2.05866 A26 1.66222 0.00207 0.00000 0.04544 0.04539 1.70761 A27 1.82578 -0.00213 0.00000 -0.01835 -0.01813 1.80765 A28 2.07853 -0.00068 0.00000 -0.02448 -0.02459 2.05394 A29 1.81070 0.00266 0.00000 0.01966 0.01943 1.83012 A30 2.01560 -0.00071 0.00000 -0.01816 -0.01800 1.99760 A31 1.86481 -0.00039 0.00000 0.00382 0.00411 1.86891 A32 1.94036 -0.00021 0.00000 -0.01752 -0.01697 1.92339 A33 1.95931 0.00137 0.00000 0.01811 0.01656 1.97587 A34 1.87251 0.00012 0.00000 0.00002 -0.00021 1.87230 A35 1.90021 -0.00029 0.00000 0.00167 0.00181 1.90203 A36 1.92324 -0.00065 0.00000 -0.00615 -0.00546 1.91778 A37 1.96031 -0.00078 0.00000 0.01341 0.01202 1.97233 A38 1.88288 0.00010 0.00000 0.00809 0.00828 1.89116 A39 1.93140 0.00013 0.00000 -0.01724 -0.01677 1.91463 A40 1.91022 0.00066 0.00000 0.00668 0.00670 1.91692 A41 1.92014 0.00011 0.00000 -0.00563 -0.00500 1.91514 A42 1.85545 -0.00019 0.00000 -0.00579 -0.00594 1.84951 A43 2.31085 0.00018 0.00000 -0.00590 -0.00579 2.30506 A44 1.91533 -0.00108 0.00000 -0.00077 -0.00100 1.91432 A45 2.05700 0.00090 0.00000 0.00669 0.00680 2.06380 A46 2.39510 -0.00127 0.00000 -0.00526 -0.00534 2.38976 A47 1.90045 -0.00191 0.00000 -0.00204 -0.00223 1.89822 A48 1.98632 0.00321 0.00000 0.00866 0.00858 1.99490 A49 1.87718 0.00134 0.00000 0.00110 0.00099 1.87817 D1 0.08601 -0.00037 0.00000 -0.06877 -0.06892 0.01709 D2 -3.03154 -0.00062 0.00000 -0.03467 -0.03468 -3.06622 D3 3.10080 0.00015 0.00000 -0.08077 -0.08083 3.01998 D4 -0.01676 -0.00011 0.00000 -0.04667 -0.04659 -0.06334 D5 -0.50611 0.00066 0.00000 0.03514 0.03518 -0.47093 D6 1.37757 0.00061 0.00000 0.07069 0.07047 1.44804 D7 -2.80576 -0.00022 0.00000 0.06772 0.06769 -2.73807 D8 2.76338 0.00014 0.00000 0.04661 0.04648 2.80986 D9 -1.63613 0.00009 0.00000 0.08216 0.08177 -1.55436 D10 0.46373 -0.00074 0.00000 0.07918 0.07899 0.54272 D11 3.09657 0.00027 0.00000 -0.05417 -0.05426 3.04230 D12 0.91672 0.00112 0.00000 0.04145 0.04162 0.95834 D13 -0.05441 0.00018 0.00000 -0.06790 -0.06794 -0.12235 D14 -0.02036 0.00003 0.00000 -0.01933 -0.01952 -0.03988 D15 -2.20021 0.00088 0.00000 0.07628 0.07637 -2.12384 D16 3.11184 -0.00006 0.00000 -0.03307 -0.03319 3.07865 D17 0.89708 0.00089 0.00000 0.00635 0.00593 0.90302 D18 3.11628 0.00061 0.00000 0.00627 0.00597 3.12225 D19 -1.10635 0.00005 0.00000 -0.00182 -0.00230 -1.10865 D20 2.98178 0.00023 0.00000 0.00785 0.00796 2.98974 D21 -1.08221 -0.00005 0.00000 0.00776 0.00800 -1.07421 D22 0.97835 -0.00061 0.00000 -0.00033 -0.00027 0.97808 D23 -1.26929 0.00049 0.00000 0.01314 0.01364 -1.25565 D24 0.94990 0.00021 0.00000 0.01306 0.01368 0.96358 D25 3.01046 -0.00035 0.00000 0.00497 0.00540 3.01587 D26 1.26392 0.00035 0.00000 -0.00209 -0.00229 1.26163 D27 -2.98143 0.00016 0.00000 -0.00919 -0.00917 -2.99059 D28 -0.81799 0.00016 0.00000 -0.01701 -0.01700 -0.83499 D29 -1.06317 0.00019 0.00000 0.03272 0.03271 -1.03047 D30 0.97466 -0.00001 0.00000 0.02562 0.02583 1.00049 D31 3.13810 -0.00001 0.00000 0.01779 0.01800 -3.12709 D32 -2.93839 0.00064 0.00000 0.00236 0.00246 -2.93593 D33 -0.90055 0.00044 0.00000 -0.00474 -0.00442 -0.90497 D34 1.26288 0.00044 0.00000 -0.01257 -0.01225 1.25063 D35 2.78717 -0.00004 0.00000 0.01763 0.01712 2.80429 D36 -1.17228 0.00039 0.00000 0.01649 0.01586 -1.15642 D37 0.76084 -0.00015 0.00000 0.01612 0.01570 0.77654 D38 0.71052 -0.00023 0.00000 0.02836 0.02708 0.73760 D39 3.03425 0.00020 0.00000 0.02721 0.02582 3.06007 D40 -1.31582 -0.00034 0.00000 0.02685 0.02566 -1.29016 D41 -1.18996 -0.00016 0.00000 -0.03407 -0.03273 -1.22269 D42 1.13377 0.00027 0.00000 -0.03522 -0.03399 1.09978 D43 3.06689 -0.00026 0.00000 -0.03558 -0.03415 3.03274 D44 -0.31932 0.00036 0.00000 0.12931 0.12924 -0.19008 D45 1.78736 0.00077 0.00000 0.15134 0.15102 1.93838 D46 -2.47274 0.00067 0.00000 0.13972 0.13956 -2.33318 D47 2.81326 0.00027 0.00000 0.11605 0.11587 2.92913 D48 -1.36324 0.00069 0.00000 0.13807 0.13764 -1.22560 D49 0.65984 0.00059 0.00000 0.12645 0.12618 0.78602 D50 -1.34759 -0.00010 0.00000 0.03802 0.03904 -1.30855 D51 0.75909 0.00031 0.00000 0.06005 0.06082 0.81991 D52 2.78217 0.00022 0.00000 0.04843 0.04936 2.83153 D53 0.12781 0.00111 0.00000 0.00346 0.00328 0.13109 D54 -1.87455 0.00033 0.00000 -0.03502 -0.03499 -1.90955 D55 2.13940 -0.00062 0.00000 -0.00887 -0.00890 2.13050 D56 1.15354 0.00236 0.00000 0.02128 0.02118 1.17472 D57 -0.84882 0.00158 0.00000 -0.01721 -0.01710 -0.86592 D58 -3.11805 0.00063 0.00000 0.00895 0.00899 -3.10906 D59 -1.89850 0.00072 0.00000 -0.01328 -0.01331 -1.91181 D60 2.38232 -0.00006 0.00000 -0.05176 -0.05158 2.33074 D61 0.11309 -0.00101 0.00000 -0.02561 -0.02549 0.08760 D62 1.43848 -0.00056 0.00000 -0.04806 -0.04765 1.39084 D63 -1.76441 0.00033 0.00000 -0.01623 -0.01584 -1.78025 D64 0.07942 -0.00162 0.00000 -0.05210 -0.05207 0.02736 D65 -3.12347 -0.00072 0.00000 -0.02028 -0.02026 3.13945 D66 3.13783 -0.00002 0.00000 -0.01934 -0.01964 3.11819 D67 -0.06506 0.00087 0.00000 0.01249 0.01216 -0.05290 D68 -1.08920 -0.00077 0.00000 0.02249 0.02255 -1.06665 D69 2.04667 -0.00061 0.00000 0.02573 0.02584 2.07250 D70 3.01888 0.00105 0.00000 0.02895 0.02894 3.04782 D71 -0.12844 0.00120 0.00000 0.03219 0.03223 -0.09621 D72 0.71240 0.00021 0.00000 0.05869 0.05881 0.77121 D73 -2.43492 0.00036 0.00000 0.06193 0.06210 -2.37282 D74 0.73033 -0.00073 0.00000 -0.08227 -0.08245 0.64788 D75 -1.36051 -0.00081 0.00000 -0.10555 -0.10553 -1.46604 D76 2.89004 -0.00103 0.00000 -0.09919 -0.09934 2.79070 D77 -1.33073 -0.00090 0.00000 -0.09906 -0.09902 -1.42975 D78 2.86161 -0.00098 0.00000 -0.12234 -0.12210 2.73951 D79 0.82898 -0.00120 0.00000 -0.11598 -0.11591 0.71307 D80 2.90326 -0.00051 0.00000 -0.09652 -0.09670 2.80657 D81 0.81242 -0.00058 0.00000 -0.11981 -0.11978 0.69264 D82 -1.22021 -0.00081 0.00000 -0.11345 -0.11359 -1.33380 D83 0.09150 -0.00081 0.00000 -0.02670 -0.02657 0.06493 D84 -3.05488 -0.00068 0.00000 -0.02404 -0.02384 -3.07872 D85 -0.02010 0.00010 0.00000 0.01042 0.01039 -0.00971 D86 3.07601 0.00064 0.00000 0.03359 0.03377 3.10978 Item Value Threshold Converged? Maximum Force 0.009989 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.281743 0.001800 NO RMS Displacement 0.052572 0.001200 NO Predicted change in Energy=-2.562200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047680 1.108295 1.036125 2 1 0 -2.816946 0.981720 0.256458 3 6 0 -1.879906 2.366902 1.660789 4 1 0 -2.542445 3.195491 1.359257 5 6 0 -1.119586 0.071243 1.294022 6 1 0 -1.493617 -0.956367 1.044311 7 6 0 -0.876861 2.577109 2.567876 8 1 0 -0.699357 3.585914 2.976361 9 6 0 0.780788 1.488214 -0.012892 10 1 0 1.405730 2.021288 0.693894 11 6 0 0.154151 0.219833 0.130980 12 1 0 0.782657 -0.631745 0.483992 13 6 0 -0.511797 0.116726 2.677972 14 1 0 -1.313950 -0.197598 3.401699 15 1 0 0.320960 -0.628934 2.759667 16 6 0 -0.012597 1.488035 3.063663 17 1 0 1.025965 1.645517 2.655693 18 1 0 0.080590 1.557391 4.182338 19 6 0 -0.545733 -0.022477 -1.197823 20 6 0 0.396297 2.057452 -1.292035 21 8 0 0.608216 3.091341 -1.909347 22 8 0 -1.154604 -0.986929 -1.639489 23 8 0 -0.430130 1.101432 -1.997372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102575 0.000000 3 C 1.415078 2.183786 0.000000 4 H 2.169238 2.488433 1.102923 0.000000 5 C 1.415396 2.187816 2.445947 3.433615 0.000000 6 H 2.137729 2.475499 3.401968 4.293851 1.121712 7 C 2.423735 3.413481 1.368610 2.148796 2.821521 8 H 3.423608 4.320172 2.147188 2.482827 3.919154 9 C 3.040561 3.643182 3.263831 3.980134 2.706890 10 H 3.588415 4.370703 3.442345 4.172475 3.246544 11 C 2.541007 3.069794 3.329806 4.199385 1.731228 12 H 3.367996 3.951225 4.179231 5.144913 2.183774 13 C 2.457195 3.453354 2.823062 3.916802 1.512214 14 H 2.799939 3.679991 3.150832 4.146544 2.133625 15 H 3.405733 4.325126 3.876387 4.978600 2.171067 16 C 2.897702 4.000141 2.495457 3.495788 2.522767 17 H 3.515523 4.578747 3.155046 4.100819 2.989293 18 H 3.824902 4.913211 3.295006 4.187299 3.462863 19 C 2.919763 2.877803 3.957374 4.569555 2.558785 20 C 3.506317 3.725582 3.741127 4.118336 3.595917 21 O 4.434192 4.568692 4.411511 4.541067 4.729467 22 O 3.513753 3.198995 4.760891 5.330218 3.118724 23 O 3.437823 3.284962 4.133450 4.484855 3.517089 6 7 8 9 10 6 H 0.000000 7 C 3.897062 0.000000 8 H 4.999599 1.102749 0.000000 9 C 3.502366 3.254821 3.940408 0.000000 10 H 4.170783 3.005157 3.476939 1.083636 0.000000 11 C 2.220981 3.543755 4.489451 1.422028 2.264632 12 H 2.366592 4.170530 5.118292 2.177412 2.733287 13 C 2.187315 2.489755 3.487045 3.285195 3.352735 14 H 2.483000 2.930070 3.856631 4.346185 4.433094 15 H 2.518402 3.427867 4.341998 3.518642 3.530980 16 C 3.499472 1.476089 2.209153 3.177208 2.812795 17 H 3.964170 2.120454 2.616239 2.684437 2.033243 18 H 4.317907 2.136124 2.485479 4.253824 3.760377 19 C 2.607258 4.587808 5.519773 2.333646 3.400555 20 C 4.255983 4.097547 4.664318 1.451920 2.228043 21 O 5.433759 4.745041 5.081781 2.489244 2.925390 22 O 2.705299 5.520999 6.513388 3.538063 4.587958 23 O 3.823268 4.818577 5.566252 2.356710 3.385178 11 12 13 14 15 11 C 0.000000 12 H 1.115716 0.000000 13 C 2.634631 2.655064 0.000000 14 H 3.609317 3.619013 1.125180 0.000000 15 H 2.767350 2.322039 1.120788 1.808642 0.000000 16 C 3.199496 3.432288 1.509453 2.156188 2.164540 17 H 3.027674 3.156169 2.168505 3.070636 2.383479 18 H 4.267080 4.354649 2.165538 2.373631 2.619501 19 C 1.521272 2.228078 3.878442 4.666522 4.096422 20 C 2.336761 3.245817 4.511320 5.480998 4.861958 21 O 3.551714 4.429432 5.580883 6.535982 5.976843 22 O 2.510712 2.896258 4.502412 5.105096 4.653818 23 O 2.376654 3.260663 4.778615 5.623041 5.117394 16 17 18 19 20 16 C 0.000000 17 H 1.126877 0.000000 18 H 1.124690 1.797817 0.000000 19 C 4.552597 4.483528 5.642197 0.000000 20 C 4.411750 4.018797 5.506223 2.285257 0.000000 21 O 5.261827 4.806715 6.303968 3.396134 1.222665 22 O 5.435924 5.489375 6.472475 1.223095 3.434280 23 O 5.092924 4.905839 6.217520 1.384130 1.447223 21 22 23 21 O 0.000000 22 O 4.451140 0.000000 23 O 2.246252 2.239241 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 0.881466 -0.512625 1.339662 2 1 0 0.216179 -0.854561 2.149690 3 6 0 1.568046 0.718275 1.465905 4 1 0 1.430857 1.303892 2.390389 5 6 0 0.920771 -1.211387 0.109404 6 1 0 0.651804 -2.297672 0.186082 7 6 0 2.330920 1.209813 0.441451 8 1 0 2.783971 2.212329 0.517356 9 6 0 -0.540595 0.764728 -1.024892 10 1 0 0.104808 1.448869 -1.563106 11 6 0 -0.402444 -0.639655 -0.849436 12 1 0 -0.211215 -1.259122 -1.757463 13 6 0 2.199639 -1.012814 -0.672809 14 1 0 3.007658 -1.582109 -0.135185 15 1 0 2.101246 -1.460514 -1.695574 16 6 0 2.610293 0.435460 -0.783771 17 1 0 2.067022 0.922134 -1.642757 18 1 0 3.705080 0.501667 -1.032740 19 6 0 -1.628263 -1.055390 -0.050186 20 6 0 -1.702458 1.216986 -0.280843 21 8 0 -2.264230 2.280647 -0.061869 22 8 0 -2.047201 -2.150656 0.297441 23 8 0 -2.348777 0.068102 0.316477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878449 0.7068665 0.5705369 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 458.8925172646 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.004331 0.005380 -0.003771 Ang= -0.90 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) = -0.330819127467E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000920304 0.004392283 -0.000630652 2 1 -0.000266662 -0.000021117 0.000742059 3 6 0.003130100 0.001479914 0.002546385 4 1 0.000077683 -0.000256191 0.000202820 5 6 -0.001046239 -0.000964016 0.001806921 6 1 0.000733480 0.000269846 -0.000937443 7 6 -0.007529077 -0.000082578 -0.006956389 8 1 0.000854709 -0.000587857 -0.000061463 9 6 -0.009861447 0.001064938 -0.000787464 10 1 0.002574566 -0.002529000 -0.001641257 11 6 0.003937963 -0.003828956 0.003626067 12 1 -0.001107208 0.000699766 0.001409095 13 6 0.000678646 -0.005507001 -0.002075612 14 1 0.000450328 -0.000987724 0.000500454 15 1 0.000474704 0.000115732 -0.000355839 16 6 0.003532251 0.004024101 0.002255330 17 1 0.000791760 0.000360397 0.000463694 18 1 -0.000951686 -0.000125593 0.000430380 19 6 0.001884895 0.002026588 -0.002196726 20 6 -0.002936209 -0.004235051 -0.001950728 21 8 -0.001748421 -0.002534721 0.000288403 22 8 -0.000554264 0.000788519 -0.000116452 23 8 0.005959821 0.006437721 0.003438416 ------------------------------------------------------------------- Cartesian Forces: Max 0.009861447 RMS 0.002769640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010038879 RMS 0.001325305 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04797 -0.00381 0.00512 0.00619 0.00864 Eigenvalues --- 0.01010 0.01448 0.01600 0.01853 0.02099 Eigenvalues --- 0.02215 0.02568 0.02804 0.02934 0.03168 Eigenvalues --- 0.03239 0.03324 0.03607 0.03688 0.03867 Eigenvalues --- 0.04012 0.04414 0.04713 0.05149 0.05606 Eigenvalues --- 0.06101 0.06250 0.06534 0.07107 0.07858 Eigenvalues --- 0.08441 0.09026 0.09790 0.10033 0.10056 Eigenvalues --- 0.11469 0.12919 0.13953 0.14852 0.18816 Eigenvalues --- 0.23492 0.24983 0.31196 0.32591 0.34054 Eigenvalues --- 0.34937 0.37487 0.38587 0.39336 0.39792 Eigenvalues --- 0.39942 0.40057 0.40605 0.40738 0.42267 Eigenvalues --- 0.42768 0.43986 0.44554 0.46231 0.59168 Eigenvalues --- 0.62509 0.93711 0.95163 Eigenvectors required to have negative eigenvalues: R7 D57 R10 D60 D73 1 -0.65195 -0.23209 -0.21984 -0.17186 0.16600 D72 A21 D22 D56 D55 1 0.16490 0.14134 -0.12691 -0.12401 0.12302 RFO step: Lambda0=6.284306001D-05 Lambda=-5.73940053D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.04458104 RMS(Int)= 0.00446179 Iteration 2 RMS(Cart)= 0.00709176 RMS(Int)= 0.00034532 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00034524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 -0.00034 0.00000 -0.00067 -0.00067 2.08290 R2 2.67411 -0.00103 0.00000 -0.00425 -0.00395 2.67016 R3 2.67471 0.00296 0.00000 0.02038 0.02018 2.69489 R4 2.08422 -0.00029 0.00000 0.00022 0.00022 2.08444 R5 2.58630 -0.00561 0.00000 -0.01589 -0.01543 2.57087 R6 2.11973 -0.00028 0.00000 0.00011 0.00011 2.11984 R7 3.27155 -0.00136 0.00000 -0.05766 -0.05741 3.21414 R8 2.85767 -0.00027 0.00000 -0.00592 -0.00573 2.85194 R9 2.08389 -0.00042 0.00000 0.00149 0.00149 2.08539 R10 6.15072 -0.00119 0.00000 -0.25820 -0.25847 5.89225 R11 2.78940 0.00310 0.00000 0.00145 0.00129 2.79070 R12 2.04778 -0.00083 0.00000 -0.00153 -0.00153 2.04625 R13 2.68724 -0.00201 0.00000 0.00792 0.00808 2.69532 R14 2.74373 -0.00168 0.00000 -0.00742 -0.00746 2.73627 R15 2.10840 -0.00071 0.00000 -0.00103 -0.00103 2.10737 R16 2.87479 0.00113 0.00000 0.01505 0.01511 2.88990 R17 2.12628 0.00028 0.00000 -0.00130 -0.00130 2.12498 R18 2.11798 0.00025 0.00000 0.00016 0.00016 2.11814 R19 2.85245 0.00436 0.00000 0.02626 0.02589 2.87834 R20 2.12949 0.00061 0.00000 0.00002 0.00002 2.12951 R21 2.12536 0.00034 0.00000 0.00128 0.00128 2.12664 R22 2.31131 -0.00030 0.00000 -0.00182 -0.00182 2.30950 R23 2.61563 -0.00079 0.00000 0.00142 0.00142 2.61704 R24 2.31050 -0.00259 0.00000 0.00109 0.00109 2.31159 R25 2.73486 -0.01004 0.00000 -0.05305 -0.05312 2.68174 A1 2.09091 -0.00078 0.00000 0.00008 0.00053 2.09144 A2 2.09696 -0.00030 0.00000 -0.00589 -0.00541 2.09155 A3 2.08691 0.00110 0.00000 0.00389 0.00284 2.08974 A4 2.06723 0.00010 0.00000 0.00541 0.00557 2.07279 A5 2.11306 -0.00019 0.00000 -0.01331 -0.01367 2.09939 A6 2.10142 0.00009 0.00000 0.00728 0.00743 2.10885 A7 1.99547 0.00060 0.00000 -0.00897 -0.00861 1.98685 A8 1.87249 -0.00032 0.00000 0.00620 0.00592 1.87841 A9 1.99134 0.00026 0.00000 -0.00586 -0.00611 1.98523 A10 1.74610 -0.00060 0.00000 0.01141 0.01145 1.75755 A11 1.94476 -0.00002 0.00000 0.00264 0.00251 1.94726 A12 1.89286 -0.00009 0.00000 -0.00259 -0.00238 1.89048 A13 2.09901 -0.00019 0.00000 0.01361 0.01439 2.11340 A14 1.36571 0.00056 0.00000 0.02831 0.02845 1.39416 A15 2.13934 0.00143 0.00000 0.01459 0.01290 2.15225 A16 2.11505 0.00023 0.00000 -0.06776 -0.06764 2.04741 A17 2.04462 -0.00124 0.00000 -0.02840 -0.02754 2.01708 A18 1.28835 -0.00047 0.00000 0.04365 0.04321 1.33155 A19 1.17231 0.00063 0.00000 0.00434 0.00498 1.17729 A20 1.56455 0.00043 0.00000 0.03529 0.03512 1.59967 A21 2.01808 -0.00050 0.00000 -0.01227 -0.01283 2.00526 A22 2.24839 -0.00026 0.00000 -0.00176 -0.00239 2.24600 A23 2.13468 -0.00056 0.00000 -0.00556 -0.00585 2.12884 A24 1.89878 0.00088 0.00000 0.00932 0.00948 1.90827 A25 2.05866 0.00000 0.00000 -0.01286 -0.01287 2.04579 A26 1.70761 -0.00121 0.00000 0.00942 0.00917 1.71678 A27 1.80765 0.00212 0.00000 0.03358 0.03379 1.84144 A28 2.05394 0.00159 0.00000 0.00154 0.00171 2.05565 A29 1.83012 -0.00320 0.00000 -0.02714 -0.02721 1.80292 A30 1.99760 0.00116 0.00000 0.00225 0.00178 1.99937 A31 1.86891 0.00047 0.00000 0.00235 0.00288 1.87179 A32 1.92339 0.00078 0.00000 0.00575 0.00576 1.92914 A33 1.97587 -0.00194 0.00000 -0.00594 -0.00690 1.96897 A34 1.87230 -0.00046 0.00000 0.00100 0.00085 1.87315 A35 1.90203 0.00016 0.00000 0.00316 0.00325 1.90528 A36 1.91778 0.00103 0.00000 -0.00574 -0.00525 1.91253 A37 1.97233 -0.00018 0.00000 0.01197 0.01094 1.98327 A38 1.89116 -0.00025 0.00000 -0.00224 -0.00171 1.88946 A39 1.91463 0.00020 0.00000 -0.00260 -0.00251 1.91212 A40 1.91692 0.00031 0.00000 0.00149 0.00139 1.91830 A41 1.91514 -0.00010 0.00000 -0.01127 -0.01057 1.90457 A42 1.84951 0.00004 0.00000 0.00216 0.00200 1.85151 A43 2.30506 0.00045 0.00000 0.00255 0.00252 2.30758 A44 1.91432 0.00046 0.00000 0.00789 0.00790 1.92222 A45 2.06380 -0.00091 0.00000 -0.01047 -0.01051 2.05328 A46 2.38976 0.00102 0.00000 0.00278 0.00283 2.39258 A47 1.89822 0.00171 0.00000 0.00948 0.00939 1.90761 A48 1.99490 -0.00274 0.00000 -0.01232 -0.01227 1.98263 A49 1.87817 0.00014 0.00000 0.00131 0.00121 1.87938 D1 0.01709 -0.00002 0.00000 -0.03900 -0.03887 -0.02178 D2 -3.06622 0.00009 0.00000 -0.02729 -0.02725 -3.09347 D3 3.01998 0.00010 0.00000 -0.05519 -0.05519 2.96479 D4 -0.06334 0.00020 0.00000 -0.04348 -0.04356 -0.10691 D5 -0.47093 0.00093 0.00000 0.04175 0.04182 -0.42911 D6 1.44804 0.00031 0.00000 0.05473 0.05480 1.50284 D7 -2.73807 0.00014 0.00000 0.05216 0.05212 -2.68594 D8 2.80986 0.00085 0.00000 0.05751 0.05765 2.86751 D9 -1.55436 0.00023 0.00000 0.07049 0.07064 -1.48372 D10 0.54272 0.00006 0.00000 0.06793 0.06796 0.61068 D11 3.04230 -0.00013 0.00000 -0.03323 -0.03287 3.00943 D12 0.95834 -0.00069 0.00000 0.02859 0.02853 0.98687 D13 -0.12235 0.00029 0.00000 -0.04423 -0.04420 -0.16655 D14 -0.03988 -0.00002 0.00000 -0.02121 -0.02092 -0.06080 D15 -2.12384 -0.00059 0.00000 0.04061 0.04048 -2.08336 D16 3.07865 0.00040 0.00000 -0.03222 -0.03225 3.04640 D17 0.90302 -0.00154 0.00000 0.01171 0.01116 0.91418 D18 3.12225 -0.00045 0.00000 0.01352 0.01292 3.13517 D19 -1.10865 0.00097 0.00000 0.02861 0.02834 -1.08031 D20 2.98974 -0.00127 0.00000 0.00930 0.00915 2.99889 D21 -1.07421 -0.00018 0.00000 0.01111 0.01091 -1.06330 D22 0.97808 0.00124 0.00000 0.02620 0.02633 1.00440 D23 -1.25565 -0.00161 0.00000 0.01658 0.01640 -1.23925 D24 0.96358 -0.00052 0.00000 0.01839 0.01816 0.98174 D25 3.01587 0.00090 0.00000 0.03348 0.03357 3.04944 D26 1.26163 0.00086 0.00000 0.00346 0.00371 1.26535 D27 -2.99059 0.00099 0.00000 0.00900 0.00942 -2.98118 D28 -0.83499 0.00152 0.00000 0.00154 0.00191 -0.83308 D29 -1.03047 -0.00021 0.00000 0.01916 0.01915 -1.01131 D30 1.00049 -0.00008 0.00000 0.02469 0.02485 1.02535 D31 -3.12709 0.00045 0.00000 0.01724 0.01734 -3.10974 D32 -2.93593 0.00056 0.00000 0.00577 0.00566 -2.93028 D33 -0.90497 0.00069 0.00000 0.01130 0.01136 -0.89361 D34 1.25063 0.00122 0.00000 0.00385 0.00385 1.25448 D35 2.80429 0.00011 0.00000 0.03890 0.03829 2.84258 D36 -1.15642 -0.00071 0.00000 0.01458 0.01421 -1.14221 D37 0.77654 0.00042 0.00000 0.04091 0.04029 0.81683 D38 0.73760 -0.00002 0.00000 0.01281 0.01272 0.75031 D39 3.06007 -0.00083 0.00000 -0.01151 -0.01136 3.04871 D40 -1.29016 0.00029 0.00000 0.01483 0.01473 -1.27543 D41 -1.22269 0.00170 0.00000 0.01827 0.01883 -1.20386 D42 1.09978 0.00089 0.00000 -0.00605 -0.00524 1.09454 D43 3.03274 0.00201 0.00000 0.02029 0.02084 3.05358 D44 -0.19008 -0.00015 0.00000 0.09963 0.10017 -0.08991 D45 1.93838 -0.00006 0.00000 0.10778 0.10795 2.04633 D46 -2.33318 -0.00004 0.00000 0.10773 0.10805 -2.22513 D47 2.92913 0.00027 0.00000 0.08945 0.08990 3.01903 D48 -1.22560 0.00036 0.00000 0.09761 0.09769 -1.12791 D49 0.78602 0.00038 0.00000 0.09755 0.09779 0.88381 D50 -1.30855 0.00040 0.00000 0.03362 0.03412 -1.27443 D51 0.81991 0.00050 0.00000 0.04178 0.04191 0.86182 D52 2.83153 0.00052 0.00000 0.04172 0.04201 2.87354 D53 0.13109 -0.00058 0.00000 -0.01797 -0.01839 0.11270 D54 -1.90955 -0.00024 0.00000 -0.02164 -0.02181 -1.93136 D55 2.13050 -0.00019 0.00000 -0.00193 -0.00198 2.12852 D56 1.17472 0.00082 0.00000 0.02179 0.02141 1.19613 D57 -0.86592 0.00116 0.00000 0.01813 0.01799 -0.84793 D58 -3.10906 0.00121 0.00000 0.03784 0.03783 -3.07124 D59 -1.91181 -0.00036 0.00000 -0.01977 -0.02024 -1.93205 D60 2.33074 -0.00001 0.00000 -0.02344 -0.02366 2.30708 D61 0.08760 0.00003 0.00000 -0.00373 -0.00383 0.08377 D62 1.39084 -0.00048 0.00000 -0.04489 -0.04455 1.34629 D63 -1.78025 -0.00103 0.00000 -0.04757 -0.04713 -1.82739 D64 0.02736 -0.00079 0.00000 -0.04158 -0.04168 -0.01432 D65 3.13945 -0.00135 0.00000 -0.04426 -0.04427 3.09519 D66 3.11819 0.00030 0.00000 -0.00316 -0.00326 3.11492 D67 -0.05290 -0.00026 0.00000 -0.00585 -0.00585 -0.05875 D68 -1.06665 0.00007 0.00000 0.01342 0.01313 -1.05353 D69 2.07250 -0.00046 0.00000 0.00024 -0.00015 2.07235 D70 3.04782 0.00056 0.00000 0.02458 0.02476 3.07258 D71 -0.09621 0.00003 0.00000 0.01140 0.01149 -0.08473 D72 0.77121 0.00024 0.00000 0.04324 0.04315 0.81436 D73 -2.37282 -0.00029 0.00000 0.03006 0.02987 -2.34294 D74 0.64788 -0.00083 0.00000 -0.07432 -0.07393 0.57395 D75 -1.46604 -0.00061 0.00000 -0.08062 -0.08024 -1.54628 D76 2.79070 -0.00078 0.00000 -0.07759 -0.07737 2.71334 D77 -1.42975 -0.00030 0.00000 -0.07567 -0.07540 -1.50515 D78 2.73951 -0.00008 0.00000 -0.08197 -0.08171 2.65780 D79 0.71307 -0.00025 0.00000 -0.07894 -0.07884 0.63423 D80 2.80657 -0.00043 0.00000 -0.07543 -0.07530 2.73127 D81 0.69264 -0.00021 0.00000 -0.08174 -0.08161 0.61103 D82 -1.33380 -0.00037 0.00000 -0.07871 -0.07874 -1.41254 D83 0.06493 0.00002 0.00000 -0.01322 -0.01348 0.05145 D84 -3.07872 -0.00042 0.00000 -0.02431 -0.02456 -3.10328 D85 -0.00971 0.00010 0.00000 0.01191 0.01201 0.00230 D86 3.10978 -0.00026 0.00000 0.01008 0.01027 3.12005 Item Value Threshold Converged? Maximum Force 0.010039 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.272159 0.001800 NO RMS Displacement 0.048160 0.001200 NO Predicted change in Energy=-2.609681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066068 1.080141 1.058847 2 1 0 -2.870836 0.922596 0.322353 3 6 0 -1.865487 2.362505 1.617271 4 1 0 -2.511743 3.192708 1.285902 5 6 0 -1.115115 0.045810 1.302857 6 1 0 -1.491830 -0.982719 1.060814 7 6 0 -0.840184 2.580478 2.484479 8 1 0 -0.594767 3.598595 2.832341 9 6 0 0.741457 1.487457 0.029704 10 1 0 1.378145 2.003066 0.737724 11 6 0 0.126907 0.206162 0.151962 12 1 0 0.764879 -0.646930 0.481854 13 6 0 -0.496971 0.100798 2.678540 14 1 0 -1.284263 -0.227703 3.411164 15 1 0 0.354454 -0.624044 2.756205 16 6 0 -0.015356 1.496103 3.054258 17 1 0 1.047114 1.641536 2.708016 18 1 0 0.006662 1.589028 4.175568 19 6 0 -0.546541 0.007926 -1.206653 20 6 0 0.375540 2.075307 -1.241972 21 8 0 0.585430 3.122500 -1.838337 22 8 0 -1.162054 -0.931373 -1.688806 23 8 0 -0.409226 1.149910 -1.977954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102223 0.000000 3 C 1.412986 2.181944 0.000000 4 H 2.170973 2.492145 1.103037 0.000000 5 C 1.426076 2.193786 2.455400 3.442939 0.000000 6 H 2.141295 2.465199 3.411714 4.304078 1.121772 7 C 2.405458 3.398074 1.360444 2.146048 2.810046 8 H 3.413593 4.317581 2.149196 2.496200 3.902866 9 C 3.017820 3.667884 3.175254 3.881910 2.673224 10 H 3.580156 4.403838 3.379933 4.104507 3.219716 11 C 2.528916 3.086871 3.281247 4.143399 1.700850 12 H 3.366000 3.963241 4.155081 5.111318 2.165252 13 C 2.458574 3.444155 2.848587 3.944447 1.509181 14 H 2.802690 3.658026 3.203912 4.209829 2.132692 15 H 3.412359 4.326456 3.891630 4.994444 2.172684 16 C 2.891385 3.993242 2.497713 3.498214 2.525910 17 H 3.567468 4.643124 3.192611 4.134490 3.032499 18 H 3.777450 4.855038 3.263142 4.155036 3.448532 19 C 2.931057 2.928622 3.906176 4.496409 2.573393 20 C 3.499367 3.783492 3.644167 3.996891 3.580093 21 O 4.426663 4.631839 4.304162 4.399805 4.714338 22 O 3.523213 3.225197 4.719597 5.261045 3.147561 23 O 3.460080 3.376775 4.064077 4.387067 3.532851 6 7 8 9 10 6 H 0.000000 7 C 3.892022 0.000000 8 H 4.993142 1.103539 0.000000 9 C 3.486047 3.118045 3.754620 0.000000 10 H 4.154041 2.881933 3.290214 1.082828 0.000000 11 C 2.204486 3.466017 4.383360 1.426301 2.266623 12 H 2.353866 4.123457 5.039633 2.181879 2.732041 13 C 2.186502 2.510830 3.502542 3.236179 3.301734 14 H 2.477353 2.990290 3.930776 4.298789 4.383153 15 H 2.532145 3.430737 4.328682 3.470160 3.467551 16 C 3.506900 1.476773 2.192130 3.117814 2.750488 17 H 4.005774 2.119782 2.557598 2.700096 2.030353 18 H 4.308254 2.135393 2.490850 4.211701 3.724401 19 C 2.648840 4.508736 5.404507 2.318734 3.386089 20 C 4.259274 3.952166 4.456672 1.447972 2.220277 21 O 5.438098 4.583983 4.840947 2.487427 2.918497 22 O 2.769802 5.463790 6.425200 3.525247 4.577291 23 O 3.867073 4.705906 5.400872 2.338525 3.361172 11 12 13 14 15 11 C 0.000000 12 H 1.115170 0.000000 13 C 2.604596 2.641361 0.000000 14 H 3.577993 3.599387 1.124491 0.000000 15 H 2.742826 2.311199 1.120870 1.808715 0.000000 16 C 3.179230 3.437821 1.523152 2.170026 2.172698 17 H 3.072539 3.205079 2.181500 3.069820 2.369589 18 H 4.256311 4.383825 2.170154 2.356123 2.652025 19 C 1.529269 2.236004 3.886618 4.682305 4.112835 20 C 2.344904 3.245572 4.475530 5.450731 4.824142 21 O 3.560416 4.429909 5.541160 6.502067 5.932938 22 O 2.518697 2.916461 4.536675 5.149736 4.706630 23 O 2.390532 3.264631 4.774020 5.630817 5.112961 16 17 18 19 20 16 C 0.000000 17 H 1.126889 0.000000 18 H 1.125370 1.799724 0.000000 19 C 4.544467 4.531341 5.636862 0.000000 20 C 4.352685 4.030083 5.451814 2.263966 0.000000 21 O 5.190722 4.803721 6.233263 3.373567 1.223241 22 O 5.450157 5.552687 6.489160 1.222134 3.406461 23 O 5.059460 4.931626 6.183172 1.384879 1.419115 21 22 23 21 O 0.000000 22 O 4.417006 0.000000 23 O 2.213582 2.232061 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 0.887650 -0.546381 1.350948 2 1 0 0.260398 -0.934106 2.170167 3 6 0 1.495677 0.723358 1.471755 4 1 0 1.311496 1.315392 2.384039 5 6 0 0.930164 -1.235076 0.102916 6 1 0 0.675676 -2.325039 0.177667 7 6 0 2.225666 1.235071 0.444101 8 1 0 2.602151 2.271986 0.473502 9 6 0 -0.489787 0.739737 -1.006127 10 1 0 0.155884 1.415296 -1.553162 11 6 0 -0.367971 -0.671686 -0.840657 12 1 0 -0.185603 -1.288019 -1.751964 13 6 0 2.208147 -1.015390 -0.669177 14 1 0 3.019245 -1.587959 -0.141195 15 1 0 2.120198 -1.438260 -1.703487 16 6 0 2.604250 0.453128 -0.750093 17 1 0 2.125126 0.930749 -1.651313 18 1 0 3.715477 0.526878 -0.911935 19 6 0 -1.630822 -1.045033 -0.063174 20 6 0 -1.657745 1.207445 -0.289366 21 8 0 -2.207644 2.278835 -0.074764 22 8 0 -2.083869 -2.120530 0.299683 23 8 0 -2.337414 0.096949 0.275198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913624 0.7221383 0.5795353 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 460.2690452996 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000594 0.005332 0.000540 Ang= 0.62 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) = -0.344291135054E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.000998974 0.003312881 -0.001748109 2 1 -0.000136234 -0.000148958 0.000717792 3 6 -0.005526624 -0.005305039 -0.005644221 4 1 -0.000149391 -0.000379407 0.000263581 5 6 -0.001008332 0.002543455 -0.005123488 6 1 -0.000363394 -0.000071779 0.000050668 7 6 0.005929145 0.001780836 0.002463204 8 1 -0.000610308 0.000339617 -0.000698762 9 6 -0.004059102 0.004420815 0.006713170 10 1 0.002669222 -0.002359448 -0.000729586 11 6 -0.002820552 -0.001639913 0.000187226 12 1 0.000442057 0.000058755 -0.000476549 13 6 0.003693710 0.003756036 0.001860856 14 1 0.000764774 -0.000261341 0.000669736 15 1 0.000099017 0.000347628 -0.000511507 16 6 0.000610163 -0.004623336 0.000797874 17 1 0.000244379 -0.000423226 0.000716156 18 1 -0.000863773 0.000290413 -0.000138046 19 6 -0.001141367 -0.004353952 0.002510454 20 6 0.004812902 0.005612228 0.001834211 21 8 0.001308635 0.004364446 0.000360592 22 8 -0.000581737 -0.001193745 -0.000026756 23 8 -0.004312165 -0.006066968 -0.004048494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713170 RMS 0.002762996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010414667 RMS 0.001473471 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04962 -0.00614 0.00527 0.00629 0.00888 Eigenvalues --- 0.01014 0.01469 0.01613 0.01871 0.02104 Eigenvalues --- 0.02232 0.02574 0.02825 0.02964 0.03176 Eigenvalues --- 0.03279 0.03358 0.03604 0.03698 0.03870 Eigenvalues --- 0.04045 0.04443 0.04768 0.05222 0.05647 Eigenvalues --- 0.06145 0.06258 0.06542 0.07107 0.07887 Eigenvalues --- 0.08475 0.09081 0.09791 0.10026 0.10047 Eigenvalues --- 0.11564 0.13009 0.13990 0.14948 0.19624 Eigenvalues --- 0.24152 0.25012 0.31171 0.32613 0.34081 Eigenvalues --- 0.34967 0.37617 0.38602 0.39384 0.39793 Eigenvalues --- 0.39946 0.40062 0.40610 0.40744 0.42283 Eigenvalues --- 0.42814 0.44077 0.44584 0.46304 0.59166 Eigenvalues --- 0.62691 0.93780 0.95194 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D60 D72 1 -0.65792 -0.30585 -0.21889 -0.17429 0.17247 D73 A21 D22 D55 D56 1 0.17113 0.13106 -0.11656 0.11437 -0.10899 RFO step: Lambda0=3.343228036D-04 Lambda=-8.43176040D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.04942594 RMS(Int)= 0.00459715 Iteration 2 RMS(Cart)= 0.00726000 RMS(Int)= 0.00047945 Iteration 3 RMS(Cart)= 0.00001186 RMS(Int)= 0.00047937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08290 -0.00036 0.00000 -0.00109 -0.00109 2.08181 R2 2.67016 -0.00338 0.00000 -0.00803 -0.00756 2.66260 R3 2.69489 -0.00002 0.00000 -0.00328 -0.00335 2.69154 R4 2.08444 -0.00028 0.00000 -0.00036 -0.00036 2.08408 R5 2.57087 0.00729 0.00000 0.01743 0.01800 2.58886 R6 2.11984 0.00018 0.00000 -0.00076 -0.00076 2.11909 R7 3.21414 -0.00410 0.00000 0.02759 0.02823 3.24237 R8 2.85194 0.00331 0.00000 0.01338 0.01378 2.86572 R9 2.08539 -0.00004 0.00000 -0.00020 -0.00020 2.08519 R10 5.89225 -0.00312 0.00000 -0.25954 -0.26034 5.63191 R11 2.79070 0.00174 0.00000 0.00597 0.00564 2.79633 R12 2.04625 -0.00003 0.00000 0.00030 0.00030 2.04655 R13 2.69532 0.00271 0.00000 -0.00232 -0.00246 2.69286 R14 2.73627 0.00141 0.00000 -0.00273 -0.00286 2.73341 R15 2.10737 0.00007 0.00000 0.00086 0.00086 2.10823 R16 2.88990 -0.00097 0.00000 -0.00973 -0.00965 2.88025 R17 2.12498 -0.00002 0.00000 0.00043 0.00043 2.12541 R18 2.11814 -0.00019 0.00000 0.00138 0.00138 2.11952 R19 2.87834 -0.00410 0.00000 -0.02927 -0.02934 2.84900 R20 2.12951 -0.00004 0.00000 -0.00069 -0.00069 2.12883 R21 2.12664 -0.00013 0.00000 0.00216 0.00216 2.12880 R22 2.30950 0.00122 0.00000 0.00178 0.00178 2.31128 R23 2.61704 0.00262 0.00000 0.00883 0.00896 2.62600 R24 2.31159 0.00379 0.00000 0.00145 0.00145 2.31305 R25 2.68174 0.01041 0.00000 0.05379 0.05380 2.73554 A1 2.09144 0.00028 0.00000 0.01142 0.01164 2.10308 A2 2.09155 0.00015 0.00000 0.00500 0.00521 2.09676 A3 2.08974 -0.00032 0.00000 -0.01669 -0.01714 2.07261 A4 2.07279 -0.00018 0.00000 0.00120 0.00104 2.07383 A5 2.09939 0.00002 0.00000 0.00627 0.00651 2.10590 A6 2.10885 0.00018 0.00000 -0.00806 -0.00819 2.10066 A7 1.98685 -0.00051 0.00000 0.00592 0.00625 1.99310 A8 1.87841 0.00064 0.00000 -0.00896 -0.00878 1.86963 A9 1.98523 0.00082 0.00000 0.00498 0.00437 1.98960 A10 1.75755 -0.00012 0.00000 0.01636 0.01624 1.77379 A11 1.94726 0.00001 0.00000 -0.00059 -0.00059 1.94668 A12 1.89048 -0.00098 0.00000 -0.01878 -0.01865 1.87183 A13 2.11340 0.00035 0.00000 -0.01097 -0.01088 2.10252 A14 1.39416 -0.00073 0.00000 0.02485 0.02498 1.41914 A15 2.15225 -0.00045 0.00000 -0.00062 -0.00193 2.15031 A16 2.04741 0.00026 0.00000 -0.05187 -0.05174 1.99567 A17 2.01708 0.00010 0.00000 0.01116 0.01228 2.02935 A18 1.33155 0.00013 0.00000 0.03324 0.03306 1.36462 A19 1.17729 0.00067 0.00000 0.03911 0.04075 1.21804 A20 1.59967 0.00019 0.00000 0.05180 0.05218 1.65184 A21 2.00526 -0.00030 0.00000 -0.04117 -0.04239 1.96287 A22 2.24600 -0.00002 0.00000 -0.00585 -0.00923 2.23677 A23 2.12884 -0.00004 0.00000 -0.00602 -0.00609 2.12275 A24 1.90827 0.00007 0.00000 0.01280 0.01347 1.92173 A25 2.04579 -0.00079 0.00000 -0.03085 -0.03118 2.01461 A26 1.71678 0.00151 0.00000 0.01585 0.01542 1.73220 A27 1.84144 -0.00224 0.00000 0.00205 0.00292 1.84436 A28 2.05565 -0.00098 0.00000 0.00030 0.00072 2.05637 A29 1.80292 0.00315 0.00000 0.01122 0.01075 1.81367 A30 1.99937 -0.00118 0.00000 -0.00035 -0.00042 1.99895 A31 1.87179 -0.00023 0.00000 -0.00123 -0.00123 1.87057 A32 1.92914 -0.00022 0.00000 -0.01389 -0.01397 1.91517 A33 1.96897 0.00132 0.00000 0.01752 0.01750 1.98647 A34 1.87315 0.00013 0.00000 -0.00228 -0.00233 1.87082 A35 1.90528 -0.00069 0.00000 -0.00159 -0.00170 1.90358 A36 1.91253 -0.00038 0.00000 0.00063 0.00078 1.91331 A37 1.98327 -0.00069 0.00000 -0.00105 -0.00184 1.98143 A38 1.88946 0.00031 0.00000 0.00577 0.00607 1.89552 A39 1.91212 0.00015 0.00000 -0.01293 -0.01273 1.89938 A40 1.91830 0.00008 0.00000 0.00436 0.00445 1.92275 A41 1.90457 0.00027 0.00000 0.01019 0.01053 1.91510 A42 1.85151 -0.00007 0.00000 -0.00693 -0.00707 1.84444 A43 2.30758 0.00004 0.00000 -0.00035 -0.00036 2.30722 A44 1.92222 -0.00127 0.00000 -0.00493 -0.00492 1.91731 A45 2.05328 0.00124 0.00000 0.00534 0.00532 2.05861 A46 2.39258 -0.00150 0.00000 -0.00269 -0.00257 2.39001 A47 1.90761 -0.00261 0.00000 -0.02159 -0.02188 1.88573 A48 1.98263 0.00411 0.00000 0.02455 0.02467 2.00730 A49 1.87938 0.00071 0.00000 0.00393 0.00390 1.88328 D1 -0.02178 -0.00047 0.00000 -0.02361 -0.02375 -0.04553 D2 -3.09347 -0.00077 0.00000 -0.01376 -0.01369 -3.10717 D3 2.96479 0.00042 0.00000 -0.02515 -0.02537 2.93942 D4 -0.10691 0.00012 0.00000 -0.01530 -0.01531 -0.12222 D5 -0.42911 0.00008 0.00000 0.02946 0.02934 -0.39977 D6 1.50284 0.00006 0.00000 0.04686 0.04686 1.54969 D7 -2.68594 -0.00022 0.00000 0.02016 0.02019 -2.66576 D8 2.86751 -0.00083 0.00000 0.03042 0.03037 2.89788 D9 -1.48372 -0.00084 0.00000 0.04782 0.04788 -1.43583 D10 0.61068 -0.00112 0.00000 0.02112 0.02122 0.63190 D11 3.00943 -0.00007 0.00000 -0.02469 -0.02493 2.98451 D12 0.98687 0.00002 0.00000 0.02260 0.02199 1.00886 D13 -0.16655 0.00022 0.00000 -0.04048 -0.04044 -0.20699 D14 -0.06080 -0.00036 0.00000 -0.01502 -0.01510 -0.07590 D15 -2.08336 -0.00027 0.00000 0.03227 0.03182 -2.05155 D16 3.04640 -0.00007 0.00000 -0.03080 -0.03062 3.01578 D17 0.91418 0.00109 0.00000 0.03973 0.03929 0.95347 D18 3.13517 0.00053 0.00000 0.03436 0.03384 -3.11418 D19 -1.08031 -0.00087 0.00000 0.04090 0.04054 -1.03977 D20 2.99889 0.00072 0.00000 0.05054 0.05043 3.04932 D21 -1.06330 0.00016 0.00000 0.04516 0.04497 -1.01832 D22 1.00440 -0.00124 0.00000 0.05170 0.05168 1.05608 D23 -1.23925 0.00029 0.00000 0.05037 0.05006 -1.18920 D24 0.98174 -0.00026 0.00000 0.04500 0.04461 1.02634 D25 3.04944 -0.00166 0.00000 0.05153 0.05131 3.10075 D26 1.26535 -0.00010 0.00000 0.01823 0.01823 1.28357 D27 -2.98118 -0.00019 0.00000 0.00736 0.00740 -2.97378 D28 -0.83308 0.00011 0.00000 0.01044 0.01047 -0.82262 D29 -1.01131 -0.00013 0.00000 0.00596 0.00597 -1.00535 D30 1.02535 -0.00021 0.00000 -0.00492 -0.00486 1.02049 D31 -3.10974 0.00009 0.00000 -0.00183 -0.00179 -3.11154 D32 -2.93028 0.00054 0.00000 -0.00296 -0.00286 -2.93314 D33 -0.89361 0.00045 0.00000 -0.01384 -0.01369 -0.90730 D34 1.25448 0.00075 0.00000 -0.01075 -0.01062 1.24386 D35 2.84258 0.00092 0.00000 0.08401 0.08273 2.92530 D36 -1.14221 0.00058 0.00000 0.03697 0.03749 -1.10472 D37 0.81683 0.00068 0.00000 0.06885 0.06821 0.88504 D38 0.75031 0.00086 0.00000 0.08886 0.08773 0.83804 D39 3.04871 0.00052 0.00000 0.04182 0.04249 3.09120 D40 -1.27543 0.00062 0.00000 0.07370 0.07321 -1.20222 D41 -1.20386 0.00070 0.00000 0.05821 0.05769 -1.14617 D42 1.09454 0.00036 0.00000 0.01117 0.01245 1.10699 D43 3.05358 0.00046 0.00000 0.04305 0.04317 3.09675 D44 -0.08991 -0.00025 0.00000 0.07887 0.07882 -0.01109 D45 2.04633 -0.00038 0.00000 0.08795 0.08773 2.13406 D46 -2.22513 -0.00022 0.00000 0.07600 0.07589 -2.14924 D47 3.01903 0.00003 0.00000 0.06349 0.06350 3.08253 D48 -1.12791 -0.00010 0.00000 0.07257 0.07241 -1.05550 D49 0.88381 0.00006 0.00000 0.06063 0.06057 0.94438 D50 -1.27443 0.00037 0.00000 0.01913 0.01969 -1.25473 D51 0.86182 0.00024 0.00000 0.02820 0.02860 0.89042 D52 2.87354 0.00040 0.00000 0.01626 0.01676 2.89030 D53 0.11270 0.00055 0.00000 -0.02797 -0.02869 0.08401 D54 -1.93136 -0.00007 0.00000 -0.02423 -0.02454 -1.95590 D55 2.12852 -0.00046 0.00000 -0.03343 -0.03365 2.09486 D56 1.19613 0.00163 0.00000 0.07287 0.07212 1.26825 D57 -0.84793 0.00100 0.00000 0.07661 0.07627 -0.77166 D58 -3.07124 0.00061 0.00000 0.06741 0.06715 -3.00408 D59 -1.93205 0.00078 0.00000 -0.00739 -0.00809 -1.94014 D60 2.30708 0.00016 0.00000 -0.00365 -0.00395 2.30314 D61 0.08377 -0.00023 0.00000 -0.01285 -0.01306 0.07071 D62 1.34629 -0.00018 0.00000 -0.05197 -0.05133 1.29496 D63 -1.82739 0.00022 0.00000 -0.03959 -0.03890 -1.86629 D64 -0.01432 -0.00083 0.00000 -0.07571 -0.07602 -0.09034 D65 3.09519 -0.00043 0.00000 -0.06333 -0.06359 3.03160 D66 3.11492 -0.00005 0.00000 -0.00187 -0.00200 3.11293 D67 -0.05875 0.00034 0.00000 0.01051 0.01043 -0.04832 D68 -1.05353 -0.00016 0.00000 -0.01919 -0.01928 -1.07281 D69 2.07235 -0.00003 0.00000 -0.01510 -0.01522 2.05713 D70 3.07258 0.00024 0.00000 0.00948 0.00961 3.08218 D71 -0.08473 0.00038 0.00000 0.01357 0.01366 -0.07106 D72 0.81436 -0.00015 0.00000 0.00053 0.00043 0.81479 D73 -2.34294 -0.00002 0.00000 0.00462 0.00449 -2.33846 D74 0.57395 -0.00063 0.00000 -0.06500 -0.06495 0.50900 D75 -1.54628 -0.00061 0.00000 -0.07494 -0.07482 -1.62110 D76 2.71334 -0.00072 0.00000 -0.07488 -0.07490 2.63844 D77 -1.50515 -0.00071 0.00000 -0.07346 -0.07343 -1.57858 D78 2.65780 -0.00069 0.00000 -0.08340 -0.08330 2.57450 D79 0.63423 -0.00080 0.00000 -0.08334 -0.08338 0.55085 D80 2.73127 -0.00025 0.00000 -0.07014 -0.07009 2.66118 D81 0.61103 -0.00024 0.00000 -0.08008 -0.07995 0.53108 D82 -1.41254 -0.00035 0.00000 -0.08002 -0.08004 -1.49257 D83 0.05145 -0.00031 0.00000 -0.00790 -0.00796 0.04349 D84 -3.10328 -0.00020 0.00000 -0.00452 -0.00460 -3.10787 D85 0.00230 0.00002 0.00000 -0.00137 -0.00128 0.00102 D86 3.12005 0.00023 0.00000 0.00750 0.00775 3.12781 Item Value Threshold Converged? Maximum Force 0.010415 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.299213 0.001800 NO RMS Displacement 0.053736 0.001200 NO Predicted change in Energy=-3.375246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090942 1.040770 1.056823 2 1 0 -2.920204 0.856544 0.355390 3 6 0 -1.853697 2.335539 1.559343 4 1 0 -2.484870 3.167440 1.204607 5 6 0 -1.132297 0.019450 1.314781 6 1 0 -1.499010 -1.019028 1.103690 7 6 0 -0.799222 2.576207 2.400159 8 1 0 -0.526630 3.609776 2.674004 9 6 0 0.716164 1.479778 0.079920 10 1 0 1.395597 1.939091 0.787215 11 6 0 0.113969 0.190065 0.147888 12 1 0 0.758269 -0.670324 0.446602 13 6 0 -0.483761 0.113572 2.682348 14 1 0 -1.250168 -0.215783 3.436761 15 1 0 0.373889 -0.606490 2.745080 16 6 0 -0.008095 1.499675 3.036456 17 1 0 1.072219 1.626249 2.743266 18 1 0 -0.038485 1.638187 4.154009 19 6 0 -0.565905 0.031115 -1.206946 20 6 0 0.365483 2.127331 -1.165046 21 8 0 0.579445 3.205507 -1.703528 22 8 0 -1.181306 -0.896612 -1.713420 23 8 0 -0.430296 1.201795 -1.943264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101645 0.000000 3 C 1.408985 2.185033 0.000000 4 H 2.167889 2.500185 1.102849 0.000000 5 C 1.424303 2.194942 2.438134 3.428036 0.000000 6 H 2.143676 2.469315 3.403901 4.302164 1.121372 7 C 2.414676 3.411288 1.369967 2.149490 2.797497 8 H 3.414988 4.322668 2.151106 2.487870 3.886485 9 C 3.004482 3.699659 3.086293 3.789425 2.659746 10 H 3.610488 4.470404 3.363222 4.091586 3.217700 11 C 2.532093 3.113431 3.235270 4.090890 1.715787 12 H 3.379085 3.983818 4.134704 5.081432 2.191749 13 C 2.466792 3.450072 2.841655 3.938815 1.516476 14 H 2.819563 3.665209 3.224623 4.237122 2.138230 15 H 3.411609 4.324597 3.876036 4.978766 2.169367 16 C 2.909947 4.010251 2.507345 3.503074 2.533586 17 H 3.632144 4.715277 3.235082 4.170807 3.079328 18 H 3.763250 4.831643 3.242466 4.125820 3.446440 19 C 2.910291 2.943629 3.823759 4.397107 2.584578 20 C 3.485877 3.836973 3.520000 3.849882 3.582743 21 O 4.408694 4.690875 4.162132 4.224775 4.710754 22 O 3.500733 3.221381 4.648644 5.170172 3.164107 23 O 3.432812 3.406266 3.947113 4.241948 3.536326 6 7 8 9 10 6 H 0.000000 7 C 3.885389 0.000000 8 H 4.983697 1.103432 0.000000 9 C 3.492726 2.980279 3.579204 0.000000 10 H 4.150828 2.797273 3.169561 1.082988 0.000000 11 C 2.230956 3.405924 4.299541 1.424998 2.260619 12 H 2.376693 4.096600 4.993150 2.181552 2.707628 13 C 2.192185 2.498744 3.496477 3.174740 3.233579 14 H 2.479989 3.012160 3.967394 4.243792 4.320144 15 H 2.524302 3.409505 4.311947 3.401874 3.370030 16 C 3.507460 1.479756 2.202902 3.044019 2.687474 17 H 4.036944 2.126602 2.548626 2.691030 2.007131 18 H 4.300972 2.129459 2.513139 4.146419 3.671843 19 C 2.704168 4.420762 5.279217 2.323435 3.385933 20 C 4.303844 3.777395 4.210916 1.446459 2.215377 21 O 5.481527 4.374584 4.533169 2.485461 2.910964 22 O 2.837611 5.397036 6.323419 3.530396 4.575458 23 O 3.918946 4.570606 5.208342 2.341991 3.366453 11 12 13 14 15 11 C 0.000000 12 H 1.115626 0.000000 13 C 2.605114 2.675013 0.000000 14 H 3.583611 3.630631 1.124719 0.000000 15 H 2.729004 2.331271 1.121601 1.807937 0.000000 16 C 3.173925 3.464614 1.507625 2.155409 2.160265 17 H 3.117187 3.263047 2.170939 3.044257 2.339400 18 H 4.262546 4.439471 2.165295 2.328051 2.682108 19 C 1.524162 2.231518 3.891035 4.700339 4.111966 20 C 2.353733 3.252471 4.424803 5.410836 4.771052 21 O 3.568935 4.435888 5.470500 6.440130 5.862055 22 O 2.514573 2.911847 4.563970 5.195444 4.730859 23 O 2.385947 3.260211 4.752197 5.623735 5.088928 16 17 18 19 20 16 C 0.000000 17 H 1.126526 0.000000 18 H 1.126514 1.795551 0.000000 19 C 4.524851 4.564217 5.621449 0.000000 20 C 4.264520 4.003182 5.356752 2.294202 0.000000 21 O 5.071736 4.744561 6.095003 3.411038 1.224011 22 O 5.447930 5.595110 6.492917 1.223075 3.440568 23 O 5.006456 4.939765 6.125414 1.389621 1.447586 21 22 23 21 O 0.000000 22 O 4.464047 0.000000 23 O 2.256526 2.240571 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 0.857229 -0.615455 1.360401 2 1 0 0.255443 -1.051537 2.173609 3 6 0 1.397713 0.679651 1.486169 4 1 0 1.171381 1.264422 2.393413 5 6 0 0.936307 -1.271270 0.098540 6 1 0 0.714959 -2.369909 0.136883 7 6 0 2.112657 1.240846 0.461120 8 1 0 2.407630 2.303379 0.500860 9 6 0 -0.435891 0.727089 -0.995937 10 1 0 0.205725 1.374244 -1.581072 11 6 0 -0.365463 -0.689241 -0.855693 12 1 0 -0.197854 -1.295975 -1.776781 13 6 0 2.215486 -0.987433 -0.664897 14 1 0 3.039977 -1.557948 -0.155269 15 1 0 2.130562 -1.389055 -1.708677 16 6 0 2.584328 0.473586 -0.712981 17 1 0 2.166302 0.949197 -1.644705 18 1 0 3.702928 0.580966 -0.791952 19 6 0 -1.631739 -1.044733 -0.085472 20 6 0 -1.589359 1.239965 -0.289740 21 8 0 -2.089308 2.335442 -0.070232 22 8 0 -2.108531 -2.116206 0.261697 23 8 0 -2.312745 0.115038 0.264115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2712350 0.7468828 0.5910168 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 461.2486016679 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006773 0.006532 0.003069 Ang= -1.13 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) = -0.358738503464E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9992 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 0.001689795 0.005485898 -0.000002387 2 1 0.000021315 0.000275139 0.000628701 3 6 -0.001585154 -0.002719180 -0.001051164 4 1 -0.000309456 -0.000149110 0.000437545 5 6 0.005832207 -0.000734072 -0.002818243 6 1 0.000730744 0.000940981 -0.000287038 7 6 0.001990111 -0.001551940 -0.005470976 8 1 -0.000061527 -0.000420099 -0.000204832 9 6 -0.000618594 0.006895319 0.006832555 10 1 0.002365030 -0.001696499 -0.000406018 11 6 -0.006572464 -0.003483837 0.004377821 12 1 -0.001082551 0.000568939 0.000250801 13 6 -0.001176447 -0.007712429 -0.003374959 14 1 0.000160811 -0.000773807 0.000221627 15 1 0.000069048 -0.000149253 -0.000284302 16 6 0.001135632 0.007304396 0.001258589 17 1 0.000474670 0.000167023 0.000658731 18 1 -0.000837249 -0.000221174 0.000040758 19 6 0.000840996 0.004138622 -0.001340710 20 6 -0.006105549 -0.007079680 -0.005030991 21 8 -0.002697250 -0.005412247 0.000372255 22 8 0.000586842 0.001524426 0.000080049 23 8 0.005149039 0.004802585 0.005112188 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712429 RMS 0.003145529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010802709 RMS 0.001661055 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 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 --- -0.04883 -0.00709 0.00551 0.00630 0.00885 Eigenvalues --- 0.01016 0.01468 0.01619 0.01860 0.02112 Eigenvalues --- 0.02293 0.02627 0.02892 0.02986 0.03191 Eigenvalues --- 0.03291 0.03408 0.03609 0.03701 0.03870 Eigenvalues --- 0.04070 0.04497 0.04855 0.05345 0.05670 Eigenvalues --- 0.06180 0.06371 0.06543 0.07109 0.07965 Eigenvalues --- 0.08502 0.09133 0.09830 0.10040 0.10050 Eigenvalues --- 0.11589 0.13052 0.13996 0.15009 0.20286 Eigenvalues --- 0.24910 0.25197 0.31155 0.32779 0.34082 Eigenvalues --- 0.34994 0.37648 0.38650 0.39416 0.39795 Eigenvalues --- 0.39951 0.40069 0.40611 0.40747 0.42312 Eigenvalues --- 0.42809 0.44100 0.44618 0.46296 0.59106 Eigenvalues --- 0.62954 0.93914 0.95278 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D60 D72 1 0.64679 0.40050 0.19549 0.17663 -0.17338 D73 A21 D55 D10 A28 1 -0.17288 -0.11576 -0.10133 -0.09878 0.09675 RFO step: Lambda0=9.289280192D-04 Lambda=-1.00941131D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.05569979 RMS(Int)= 0.00241204 Iteration 2 RMS(Cart)= 0.00375244 RMS(Int)= 0.00069786 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00069785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 -0.00046 0.00000 -0.00086 -0.00086 2.08095 R2 2.66260 -0.00378 0.00000 -0.00709 -0.00701 2.65559 R3 2.69154 0.00192 0.00000 -0.00559 -0.00582 2.68572 R4 2.08408 -0.00008 0.00000 0.00010 0.00010 2.08418 R5 2.58886 -0.00040 0.00000 -0.00969 -0.00937 2.57949 R6 2.11909 -0.00106 0.00000 -0.00556 -0.00556 2.11352 R7 3.24237 -0.00841 0.00000 0.06475 0.06475 3.30712 R8 2.86572 -0.00181 0.00000 -0.00795 -0.00769 2.85803 R9 2.08519 -0.00046 0.00000 0.00046 0.00046 2.08565 R10 5.63191 -0.00512 0.00000 -0.22433 -0.22426 5.40765 R11 2.79633 0.00007 0.00000 -0.00631 -0.00680 2.78953 R12 2.04655 0.00050 0.00000 -0.00202 -0.00202 2.04453 R13 2.69286 0.00039 0.00000 0.00334 0.00376 2.69661 R14 2.73341 -0.00006 0.00000 0.01785 0.01789 2.75130 R15 2.10823 -0.00100 0.00000 -0.00700 -0.00700 2.10123 R16 2.88025 -0.00069 0.00000 -0.00239 -0.00235 2.87790 R17 2.12541 0.00027 0.00000 -0.00008 -0.00008 2.12533 R18 2.11952 0.00013 0.00000 -0.00114 -0.00114 2.11838 R19 2.84900 0.00708 0.00000 0.03664 0.03642 2.88541 R20 2.12883 0.00030 0.00000 -0.00253 -0.00253 2.12629 R21 2.12880 0.00004 0.00000 -0.00007 -0.00007 2.12873 R22 2.31128 -0.00148 0.00000 -0.00257 -0.00257 2.30870 R23 2.62600 -0.00422 0.00000 -0.00523 -0.00539 2.62062 R24 2.31305 -0.00540 0.00000 -0.00376 -0.00376 2.30929 R25 2.73554 -0.01080 0.00000 -0.07018 -0.07034 2.66520 A1 2.10308 -0.00118 0.00000 -0.00135 -0.00122 2.10186 A2 2.09676 -0.00035 0.00000 0.00316 0.00320 2.09997 A3 2.07261 0.00156 0.00000 -0.00301 -0.00322 2.06938 A4 2.07383 -0.00014 0.00000 0.00007 -0.00013 2.07370 A5 2.10590 0.00019 0.00000 -0.00037 -0.00001 2.10589 A6 2.10066 -0.00008 0.00000 0.00050 0.00034 2.10100 A7 1.99310 0.00038 0.00000 0.01196 0.01173 2.00482 A8 1.86963 -0.00035 0.00000 -0.02381 -0.02394 1.84569 A9 1.98960 0.00017 0.00000 0.01511 0.01473 2.00433 A10 1.77379 -0.00040 0.00000 0.00049 0.00083 1.77461 A11 1.94668 -0.00021 0.00000 0.01206 0.01158 1.95825 A12 1.87183 0.00034 0.00000 -0.02296 -0.02299 1.84884 A13 2.10252 -0.00023 0.00000 -0.01319 -0.01304 2.08948 A14 1.41914 -0.00007 0.00000 0.03501 0.03545 1.45458 A15 2.15031 0.00015 0.00000 0.00580 0.00488 2.15519 A16 1.99567 0.00078 0.00000 -0.04021 -0.04018 1.95548 A17 2.02935 0.00007 0.00000 0.00638 0.00690 2.03625 A18 1.36462 -0.00058 0.00000 0.02262 0.02227 1.38689 A19 1.21804 0.00109 0.00000 0.08837 0.08951 1.30755 A20 1.65184 0.00018 0.00000 0.03653 0.03529 1.68713 A21 1.96287 -0.00011 0.00000 -0.08316 -0.08364 1.87923 A22 2.23677 0.00095 0.00000 0.01226 0.00751 2.24428 A23 2.12275 0.00182 0.00000 0.01618 0.01904 2.14179 A24 1.92173 -0.00281 0.00000 -0.03181 -0.03146 1.89027 A25 2.01461 0.00070 0.00000 -0.01393 -0.01402 2.00059 A26 1.73220 -0.00085 0.00000 -0.02095 -0.02093 1.71127 A27 1.84436 0.00075 0.00000 -0.01595 -0.01593 1.82843 A28 2.05637 0.00073 0.00000 0.01947 0.01913 2.07550 A29 1.81367 -0.00176 0.00000 0.00297 0.00257 1.81624 A30 1.99895 0.00065 0.00000 0.02439 0.02410 2.02305 A31 1.87057 0.00039 0.00000 0.00068 0.00071 1.87128 A32 1.91517 0.00046 0.00000 0.00696 0.00694 1.92211 A33 1.98647 -0.00179 0.00000 -0.00708 -0.00710 1.97937 A34 1.87082 -0.00043 0.00000 -0.00057 -0.00058 1.87024 A35 1.90358 0.00033 0.00000 0.00236 0.00247 1.90605 A36 1.91331 0.00108 0.00000 -0.00199 -0.00206 1.91125 A37 1.98143 -0.00019 0.00000 0.00277 0.00212 1.98355 A38 1.89552 0.00015 0.00000 0.00752 0.00774 1.90326 A39 1.89938 0.00001 0.00000 -0.00117 -0.00100 1.89839 A40 1.92275 -0.00003 0.00000 -0.00122 -0.00115 1.92160 A41 1.91510 0.00007 0.00000 -0.00707 -0.00679 1.90831 A42 1.84444 0.00000 0.00000 -0.00099 -0.00110 1.84335 A43 2.30722 0.00022 0.00000 0.00740 0.00736 2.31458 A44 1.91731 0.00114 0.00000 0.00019 0.00026 1.91757 A45 2.05861 -0.00136 0.00000 -0.00756 -0.00760 2.05101 A46 2.39001 0.00152 0.00000 -0.00150 -0.00154 2.38847 A47 1.88573 0.00325 0.00000 0.03009 0.03014 1.91588 A48 2.00730 -0.00477 0.00000 -0.02846 -0.02851 1.97879 A49 1.88328 0.00015 0.00000 -0.00244 -0.00261 1.88066 D1 -0.04553 0.00007 0.00000 0.00348 0.00330 -0.04222 D2 -3.10717 0.00042 0.00000 0.00057 0.00031 -3.10685 D3 2.93942 0.00018 0.00000 -0.00489 -0.00515 2.93427 D4 -0.12222 0.00054 0.00000 -0.00781 -0.00814 -0.13036 D5 -0.39977 0.00068 0.00000 0.04944 0.04937 -0.35040 D6 1.54969 0.00017 0.00000 0.04170 0.04167 1.59136 D7 -2.66576 0.00046 0.00000 0.00603 0.00569 -2.66007 D8 2.89788 0.00064 0.00000 0.05819 0.05822 2.95611 D9 -1.43583 0.00014 0.00000 0.05045 0.05052 -1.38532 D10 0.63190 0.00043 0.00000 0.01479 0.01454 0.64643 D11 2.98451 -0.00033 0.00000 -0.00480 -0.00479 2.97971 D12 1.00886 -0.00117 0.00000 0.02300 0.02277 1.03163 D13 -0.20699 -0.00032 0.00000 -0.02962 -0.02960 -0.23660 D14 -0.07590 0.00003 0.00000 -0.00773 -0.00781 -0.08371 D15 -2.05155 -0.00081 0.00000 0.02006 0.01975 -2.03179 D16 3.01578 0.00004 0.00000 -0.03256 -0.03262 2.98316 D17 0.95347 -0.00069 0.00000 0.04058 0.04050 0.99397 D18 -3.11418 0.00000 0.00000 0.04191 0.04180 -3.07238 D19 -1.03977 0.00061 0.00000 0.05454 0.05448 -0.98529 D20 3.04932 -0.00060 0.00000 0.04437 0.04420 3.09352 D21 -1.01832 0.00008 0.00000 0.04570 0.04550 -0.97283 D22 1.05608 0.00070 0.00000 0.05833 0.05818 1.11426 D23 -1.18920 -0.00089 0.00000 0.04911 0.04857 -1.14062 D24 1.02634 -0.00020 0.00000 0.05043 0.04987 1.07622 D25 3.10075 0.00041 0.00000 0.06307 0.06255 -3.11988 D26 1.28357 0.00053 0.00000 0.02759 0.02781 1.31138 D27 -2.97378 0.00047 0.00000 0.03091 0.03114 -2.94263 D28 -0.82262 0.00096 0.00000 0.02853 0.02861 -0.79400 D29 -1.00535 0.00003 0.00000 -0.01455 -0.01473 -1.02007 D30 1.02049 -0.00002 0.00000 -0.01123 -0.01139 1.00909 D31 -3.11154 0.00046 0.00000 -0.01360 -0.01392 -3.12546 D32 -2.93314 0.00042 0.00000 -0.00857 -0.00872 -2.94186 D33 -0.90730 0.00037 0.00000 -0.00525 -0.00538 -0.91269 D34 1.24386 0.00085 0.00000 -0.00762 -0.00791 1.23594 D35 2.92530 0.00022 0.00000 0.06555 0.06271 2.98802 D36 -1.10472 0.00097 0.00000 0.04673 0.04765 -1.05708 D37 0.88504 -0.00211 0.00000 0.00638 0.00672 0.89176 D38 0.83804 0.00044 0.00000 0.06815 0.06572 0.90376 D39 3.09120 0.00118 0.00000 0.04933 0.05066 -3.14133 D40 -1.20222 -0.00189 0.00000 0.00898 0.00973 -1.19250 D41 -1.14617 0.00061 0.00000 0.05083 0.04875 -1.09741 D42 1.10699 0.00136 0.00000 0.03201 0.03369 1.14068 D43 3.09675 -0.00171 0.00000 -0.00834 -0.00724 3.08952 D44 -0.01109 0.00020 0.00000 0.06387 0.06416 0.05307 D45 2.13406 0.00015 0.00000 0.06973 0.06989 2.20395 D46 -2.14924 0.00023 0.00000 0.07193 0.07218 -2.07706 D47 3.08253 0.00021 0.00000 0.03948 0.03952 3.12205 D48 -1.05550 0.00015 0.00000 0.04534 0.04525 -1.01025 D49 0.94438 0.00023 0.00000 0.04754 0.04754 0.99192 D50 -1.25473 0.00081 0.00000 0.00457 0.00464 -1.25009 D51 0.89042 0.00075 0.00000 0.01043 0.01037 0.90079 D52 2.89030 0.00083 0.00000 0.01263 0.01266 2.90296 D53 0.08401 -0.00079 0.00000 -0.04598 -0.04739 0.03662 D54 -1.95590 -0.00078 0.00000 -0.02095 -0.02186 -1.97776 D55 2.09486 -0.00066 0.00000 -0.07038 -0.07183 2.02304 D56 1.26825 0.00055 0.00000 0.09519 0.09482 1.36307 D57 -0.77166 0.00056 0.00000 0.12022 0.12036 -0.65130 D58 -3.00408 0.00067 0.00000 0.07079 0.07039 -2.93369 D59 -1.94014 0.00000 0.00000 0.03758 0.03707 -1.90307 D60 2.30314 0.00002 0.00000 0.06261 0.06261 2.36574 D61 0.07071 0.00013 0.00000 0.01318 0.01264 0.08335 D62 1.29496 0.00092 0.00000 -0.01081 -0.01205 1.28291 D63 -1.86629 0.00094 0.00000 -0.00187 -0.00356 -1.86985 D64 -0.09034 -0.00090 0.00000 -0.07732 -0.07732 -0.16766 D65 3.03160 -0.00088 0.00000 -0.06838 -0.06883 2.96277 D66 3.11293 -0.00037 0.00000 -0.02412 -0.02333 3.08960 D67 -0.04832 -0.00035 0.00000 -0.01518 -0.01484 -0.06316 D68 -1.07281 0.00021 0.00000 -0.03373 -0.03360 -1.10641 D69 2.05713 0.00013 0.00000 -0.03059 -0.03068 2.02645 D70 3.08218 -0.00008 0.00000 -0.01186 -0.01165 3.07054 D71 -0.07106 -0.00016 0.00000 -0.00871 -0.00872 -0.07979 D72 0.81479 -0.00008 0.00000 -0.05685 -0.05724 0.75755 D73 -2.33846 -0.00016 0.00000 -0.05371 -0.05432 -2.39277 D74 0.50900 -0.00037 0.00000 -0.06455 -0.06449 0.44451 D75 -1.62110 -0.00040 0.00000 -0.07537 -0.07522 -1.69632 D76 2.63844 -0.00043 0.00000 -0.06935 -0.06931 2.56913 D77 -1.57858 0.00007 0.00000 -0.06250 -0.06253 -1.64112 D78 2.57450 0.00003 0.00000 -0.07331 -0.07326 2.50125 D79 0.55085 0.00001 0.00000 -0.06729 -0.06734 0.48351 D80 2.66118 -0.00022 0.00000 -0.06204 -0.06208 2.59910 D81 0.53108 -0.00026 0.00000 -0.07286 -0.07280 0.45828 D82 -1.49257 -0.00028 0.00000 -0.06684 -0.06689 -1.55946 D83 0.04349 0.00000 0.00000 -0.00073 -0.00057 0.04292 D84 -3.10787 -0.00007 0.00000 0.00201 0.00196 -3.10591 D85 0.00102 0.00026 0.00000 0.00986 0.00967 0.01069 D86 3.12781 0.00034 0.00000 0.01676 0.01616 -3.13922 Item Value Threshold Converged? Maximum Force 0.010803 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.294033 0.001800 NO RMS Displacement 0.057672 0.001200 NO Predicted change in Energy=-3.854950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.096534 1.005098 1.052283 2 1 0 -2.937023 0.806705 0.369028 3 6 0 -1.830171 2.312991 1.491904 4 1 0 -2.451897 3.139510 1.108871 5 6 0 -1.148595 -0.014384 1.338534 6 1 0 -1.500073 -1.055449 1.129895 7 6 0 -0.765487 2.570237 2.306471 8 1 0 -0.478519 3.614668 2.518409 9 6 0 0.736500 1.463013 0.136935 10 1 0 1.476834 1.866726 0.814780 11 6 0 0.124421 0.174059 0.152530 12 1 0 0.736751 -0.708483 0.439837 13 6 0 -0.478217 0.102505 2.689200 14 1 0 -1.227457 -0.223483 3.462030 15 1 0 0.389832 -0.604074 2.751477 16 6 0 -0.007152 1.518564 3.012127 17 1 0 1.085847 1.627541 2.768160 18 1 0 -0.089261 1.695078 4.121653 19 6 0 -0.582621 0.083844 -1.193290 20 6 0 0.326590 2.149169 -1.079982 21 8 0 0.496094 3.249838 -1.583110 22 8 0 -1.206346 -0.812217 -1.741583 23 8 0 -0.463368 1.288397 -1.870022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101189 0.000000 3 C 1.405276 2.180566 0.000000 4 H 2.164533 2.494933 1.102902 0.000000 5 C 1.421222 2.193765 2.429968 3.420291 0.000000 6 H 2.146542 2.472117 3.403880 4.301638 1.118428 7 C 2.407143 3.402837 1.365008 2.145297 2.786385 8 H 3.402551 4.306824 2.138933 2.471192 3.874419 9 C 3.012247 3.738901 3.024269 3.731109 2.679576 10 H 3.683445 4.561192 3.404986 4.140216 3.271967 11 C 2.536301 3.133617 3.192081 4.043007 1.750053 12 H 3.367336 3.974597 4.101858 5.042036 2.200900 13 C 2.472473 3.453234 2.854391 3.951741 1.512406 14 H 2.841054 3.681109 3.267776 4.283262 2.135223 15 H 3.414486 4.328317 3.876107 4.978755 2.170461 16 C 2.910353 4.009596 2.503116 3.496659 2.540421 17 H 3.668681 4.755322 3.256045 4.189860 3.119693 18 H 3.731790 4.793866 3.213746 4.092101 3.433687 19 C 2.860636 2.916604 3.706177 4.258078 2.596172 20 C 3.424468 3.814841 3.360513 3.673123 3.564597 21 O 4.325029 4.643925 3.967985 3.993693 4.679332 22 O 3.449747 3.173458 4.539991 5.029178 3.182294 23 O 3.359666 3.371104 3.771007 4.031708 3.530100 6 7 8 9 10 6 H 0.000000 7 C 3.881952 0.000000 8 H 4.978105 1.103677 0.000000 9 C 3.511535 2.861607 3.431808 0.000000 10 H 4.183345 2.783536 3.127468 1.081920 0.000000 11 C 2.259627 3.342614 4.218851 1.426985 2.265550 12 H 2.366421 4.060917 4.948432 2.192520 2.705551 13 C 2.194648 2.513704 3.516313 3.136969 3.232360 14 H 2.491052 3.058367 4.022777 4.213983 4.323204 15 H 2.530812 3.407204 4.313483 3.350949 3.322231 16 C 3.520959 1.476156 2.204449 2.970325 2.674278 17 H 4.070544 2.128208 2.541317 2.659409 2.006433 18 H 4.301907 2.125575 2.531154 4.075992 3.662994 19 C 2.745341 4.296966 5.123891 2.326303 3.384134 20 C 4.299980 3.583014 3.967909 1.455927 2.234492 21 O 5.466313 4.145152 4.231481 2.491805 2.936788 22 O 2.896692 5.293590 6.186644 3.532727 4.572875 23 O 3.945614 4.379211 4.966899 2.344793 3.362590 11 12 13 14 15 11 C 0.000000 12 H 1.111923 0.000000 13 C 2.608254 2.682067 0.000000 14 H 3.596999 3.636893 1.124675 0.000000 15 H 2.725887 2.339858 1.121000 1.807030 0.000000 16 C 3.162641 3.482787 1.526895 2.174003 2.175115 17 H 3.143003 3.316619 2.185924 3.042881 2.337695 18 H 4.255949 4.473832 2.177039 2.326257 2.719010 19 C 1.522918 2.244020 3.883939 4.709805 4.120690 20 C 2.336882 3.262553 4.363861 5.354849 4.718519 21 O 3.551197 4.451801 5.395148 6.363020 5.801084 22 O 2.516217 2.923180 4.582438 5.236854 4.772704 23 O 2.382848 3.280741 4.710952 5.594675 5.066325 16 17 18 19 20 16 C 0.000000 17 H 1.125186 0.000000 18 H 1.126476 1.793707 0.000000 19 C 4.480526 4.567260 5.575670 0.000000 20 C 4.153841 3.956862 5.237951 2.259440 0.000000 21 O 4.936271 4.681154 5.941737 3.367358 1.222023 22 O 5.428477 5.616436 6.473944 1.221714 3.399620 23 O 4.908817 4.901818 6.017102 1.386771 1.410364 21 22 23 21 O 0.000000 22 O 4.407233 0.000000 23 O 2.202303 2.231836 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 0.810564 -0.649284 1.364706 2 1 0 0.212118 -1.107358 2.167606 3 6 0 1.269143 0.673594 1.485127 4 1 0 0.984998 1.255506 2.377894 5 6 0 0.957025 -1.308139 0.113974 6 1 0 0.747030 -2.406502 0.133532 7 6 0 1.976822 1.259575 0.475640 8 1 0 2.196982 2.340262 0.517466 9 6 0 -0.378594 0.701788 -1.050690 10 1 0 0.232759 1.321788 -1.692872 11 6 0 -0.347846 -0.715857 -0.890616 12 1 0 -0.159972 -1.353627 -1.781865 13 6 0 2.233460 -0.983539 -0.629477 14 1 0 3.067626 -1.535810 -0.115609 15 1 0 2.177583 -1.371668 -1.679655 16 6 0 2.558723 0.508111 -0.653842 17 1 0 2.205870 0.965085 -1.619612 18 1 0 3.676637 0.646351 -0.643580 19 6 0 -1.614611 -1.027078 -0.104660 20 6 0 -1.518948 1.221044 -0.309280 21 8 0 -1.994957 2.318423 -0.059248 22 8 0 -2.128115 -2.075551 0.255344 23 8 0 -2.253935 0.152713 0.245330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2751315 0.7758302 0.6109405 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 463.7102888893 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000068 0.009065 0.000383 Ang= -1.04 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) = -0.372232196764E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9992 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 0.001325803 0.002265805 -0.001039274 2 1 0.000026148 -0.000063454 0.000384776 3 6 -0.008409095 -0.002293182 -0.003798912 4 1 -0.000312077 0.000153381 0.000052153 5 6 0.005453819 0.000315983 -0.002652902 6 1 0.000914648 0.000771982 -0.000421878 7 6 0.007923881 0.000977741 -0.004019161 8 1 0.001214883 -0.000557801 0.000413692 9 6 -0.007217761 0.001387421 0.003427184 10 1 0.001657100 -0.000735193 -0.000694955 11 6 -0.004505374 -0.000508917 0.005183910 12 1 -0.000504334 0.000244854 -0.000812043 13 6 0.001821895 0.004079958 -0.000470975 14 1 0.000679405 0.000240059 0.000196807 15 1 0.000019452 0.000393274 -0.000486531 16 6 -0.001114720 -0.005849277 0.001514222 17 1 0.000209452 -0.000370340 0.000664373 18 1 -0.001042759 -0.000497517 -0.000166229 19 6 -0.000800346 -0.007060389 0.003014563 20 6 0.006855038 0.008329417 0.006103804 21 8 0.003209177 0.007710603 0.000284916 22 8 -0.000547364 -0.000881589 -0.000192386 23 8 -0.006856871 -0.008052819 -0.006485154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008409095 RMS 0.003480555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014977126 RMS 0.002024811 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 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 --- -0.04720 -0.00834 0.00552 0.00638 0.00890 Eigenvalues --- 0.01018 0.01478 0.01615 0.01862 0.02110 Eigenvalues --- 0.02300 0.02633 0.02899 0.02989 0.03190 Eigenvalues --- 0.03309 0.03494 0.03606 0.03702 0.03869 Eigenvalues --- 0.04065 0.04503 0.04938 0.05427 0.05760 Eigenvalues --- 0.06200 0.06387 0.06556 0.07109 0.07997 Eigenvalues --- 0.08563 0.09167 0.09844 0.10037 0.10042 Eigenvalues --- 0.11625 0.13053 0.14008 0.15096 0.20886 Eigenvalues --- 0.24987 0.26407 0.31161 0.32989 0.34073 Eigenvalues --- 0.34978 0.37656 0.38647 0.39475 0.39796 Eigenvalues --- 0.39958 0.40104 0.40622 0.40748 0.42306 Eigenvalues --- 0.42806 0.44182 0.44649 0.46292 0.58976 Eigenvalues --- 0.63043 0.94123 0.95414 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D73 D72 1 -0.61793 -0.50668 -0.15757 0.15538 0.15376 D57 D44 D10 D7 D45 1 -0.14953 0.11229 0.10905 0.09854 0.09820 RFO step: Lambda0=1.649565555D-03 Lambda=-1.09778800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.06217449 RMS(Int)= 0.00188046 Iteration 2 RMS(Cart)= 0.00237916 RMS(Int)= 0.00085603 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00085603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08095 -0.00025 0.00000 -0.00049 -0.00049 2.08046 R2 2.65559 -0.00188 0.00000 0.01193 0.01210 2.66769 R3 2.68572 0.00150 0.00000 -0.00999 -0.01008 2.67564 R4 2.08418 0.00027 0.00000 -0.00055 -0.00055 2.08363 R5 2.57949 0.00704 0.00000 -0.00077 -0.00051 2.57898 R6 2.11352 -0.00093 0.00000 -0.00858 -0.00858 2.10495 R7 3.30712 -0.00774 0.00000 0.12771 0.12807 3.43519 R8 2.85803 -0.00087 0.00000 -0.01691 -0.01641 2.84162 R9 2.08565 -0.00013 0.00000 -0.00091 -0.00091 2.08473 R10 5.40765 -0.00572 0.00000 -0.16823 -0.16874 5.23891 R11 2.78953 0.00216 0.00000 0.00631 0.00607 2.79560 R12 2.04453 0.00042 0.00000 0.00506 0.00506 2.04959 R13 2.69661 0.00217 0.00000 -0.02749 -0.02789 2.66872 R14 2.75130 -0.00005 0.00000 -0.00514 -0.00547 2.74583 R15 2.10123 -0.00068 0.00000 -0.00901 -0.00901 2.09222 R16 2.87790 -0.00094 0.00000 -0.00972 -0.00946 2.86843 R17 2.12533 -0.00039 0.00000 0.00054 0.00054 2.12587 R18 2.11838 -0.00026 0.00000 0.00034 0.00034 2.11872 R19 2.88541 -0.00588 0.00000 -0.02440 -0.02424 2.86117 R20 2.12629 0.00002 0.00000 -0.00137 -0.00137 2.12493 R21 2.12873 -0.00017 0.00000 0.00005 0.00005 2.12878 R22 2.30870 0.00101 0.00000 -0.00044 -0.00044 2.30826 R23 2.62062 0.00471 0.00000 0.01928 0.01958 2.64020 R24 2.30929 0.00727 0.00000 0.00239 0.00239 2.31168 R25 2.66520 0.01498 0.00000 0.05862 0.05855 2.72375 A1 2.10186 -0.00027 0.00000 -0.00347 -0.00352 2.09835 A2 2.09997 -0.00039 0.00000 0.00009 0.00011 2.10008 A3 2.06938 0.00073 0.00000 0.00177 0.00171 2.07110 A4 2.07370 0.00119 0.00000 0.00662 0.00640 2.08010 A5 2.10589 -0.00250 0.00000 -0.01550 -0.01509 2.09080 A6 2.10100 0.00130 0.00000 0.00857 0.00836 2.10936 A7 2.00482 -0.00011 0.00000 0.02778 0.02636 2.03118 A8 1.84569 -0.00038 0.00000 -0.04152 -0.04121 1.80448 A9 2.00433 0.00073 0.00000 0.01689 0.01625 2.02058 A10 1.77461 -0.00057 0.00000 -0.03103 -0.03041 1.74420 A11 1.95825 -0.00034 0.00000 0.01457 0.01374 1.97200 A12 1.84884 0.00056 0.00000 -0.00147 -0.00172 1.84712 A13 2.08948 0.00086 0.00000 0.02359 0.02367 2.11315 A14 1.45458 -0.00020 0.00000 0.01465 0.01437 1.46895 A15 2.15519 -0.00031 0.00000 0.00284 0.00222 2.15742 A16 1.95548 0.00011 0.00000 -0.02551 -0.02492 1.93057 A17 2.03625 -0.00057 0.00000 -0.02766 -0.02728 2.00897 A18 1.38689 0.00022 0.00000 0.02450 0.02411 1.41099 A19 1.30755 0.00079 0.00000 0.07893 0.08159 1.38914 A20 1.68713 -0.00016 0.00000 0.05505 0.05617 1.74330 A21 1.87923 -0.00128 0.00000 -0.10454 -0.10533 1.77390 A22 2.24428 -0.00148 0.00000 -0.02858 -0.03406 2.21021 A23 2.14179 -0.00147 0.00000 -0.01131 -0.00937 2.13241 A24 1.89027 0.00293 0.00000 0.03280 0.03462 1.92490 A25 2.00059 0.00000 0.00000 -0.04468 -0.04588 1.95471 A26 1.71127 0.00073 0.00000 -0.02430 -0.02341 1.68785 A27 1.82843 -0.00181 0.00000 -0.01321 -0.01230 1.81613 A28 2.07550 -0.00080 0.00000 0.03987 0.03899 2.11449 A29 1.81624 0.00268 0.00000 0.00414 0.00282 1.81906 A30 2.02305 -0.00125 0.00000 0.02739 0.02612 2.04916 A31 1.87128 -0.00019 0.00000 -0.00468 -0.00453 1.86676 A32 1.92211 -0.00020 0.00000 0.00187 0.00171 1.92382 A33 1.97937 0.00108 0.00000 0.00439 0.00440 1.98377 A34 1.87024 0.00024 0.00000 0.00012 0.00012 1.87036 A35 1.90605 -0.00042 0.00000 -0.00029 -0.00024 1.90581 A36 1.91125 -0.00055 0.00000 -0.00168 -0.00174 1.90951 A37 1.98355 0.00047 0.00000 0.00809 0.00768 1.99123 A38 1.90326 0.00008 0.00000 -0.00145 -0.00116 1.90210 A39 1.89839 0.00009 0.00000 -0.00206 -0.00209 1.89629 A40 1.92160 -0.00068 0.00000 -0.00201 -0.00221 1.91939 A41 1.90831 -0.00017 0.00000 -0.00307 -0.00263 1.90568 A42 1.84335 0.00021 0.00000 -0.00009 -0.00016 1.84319 A43 2.31458 0.00038 0.00000 0.00795 0.00784 2.32242 A44 1.91757 -0.00142 0.00000 -0.00505 -0.00483 1.91274 A45 2.05101 0.00104 0.00000 -0.00290 -0.00301 2.04800 A46 2.38847 -0.00231 0.00000 -0.00442 -0.00410 2.38437 A47 1.91588 -0.00488 0.00000 -0.03567 -0.03632 1.87955 A48 1.97879 0.00719 0.00000 0.04006 0.04039 2.01918 A49 1.88066 0.00070 0.00000 0.00297 0.00288 1.88354 D1 -0.04222 -0.00027 0.00000 0.01368 0.01374 -0.02848 D2 -3.10685 -0.00018 0.00000 0.01786 0.01814 -3.08871 D3 2.93427 0.00019 0.00000 0.00265 0.00259 2.93686 D4 -0.13036 0.00028 0.00000 0.00683 0.00699 -0.12337 D5 -0.35040 0.00042 0.00000 0.04735 0.04789 -0.30252 D6 1.59136 -0.00056 0.00000 -0.00178 -0.00155 1.58981 D7 -2.66007 0.00028 0.00000 -0.02165 -0.02207 -2.68215 D8 2.95611 -0.00005 0.00000 0.05872 0.05940 3.01551 D9 -1.38532 -0.00103 0.00000 0.00959 0.00996 -1.37535 D10 0.64643 -0.00019 0.00000 -0.01029 -0.01055 0.63588 D11 2.97971 -0.00008 0.00000 -0.00079 -0.00073 2.97899 D12 1.03163 -0.00018 0.00000 0.01800 0.01728 1.04891 D13 -0.23660 -0.00041 0.00000 -0.02220 -0.02227 -0.25887 D14 -0.08371 0.00001 0.00000 0.00356 0.00386 -0.07985 D15 -2.03179 -0.00008 0.00000 0.02235 0.02187 -2.00992 D16 2.98316 -0.00031 0.00000 -0.01785 -0.01769 2.96548 D17 0.99397 0.00127 0.00000 0.04100 0.04047 1.03444 D18 -3.07238 0.00080 0.00000 0.04967 0.04955 -3.02283 D19 -0.98529 -0.00084 0.00000 0.06582 0.06525 -0.92004 D20 3.09352 0.00074 0.00000 0.04131 0.04150 3.13502 D21 -0.97283 0.00026 0.00000 0.04998 0.05059 -0.92224 D22 1.11426 -0.00137 0.00000 0.06612 0.06629 1.18055 D23 -1.14062 0.00033 0.00000 0.04358 0.04325 -1.09737 D24 1.07622 -0.00014 0.00000 0.05225 0.05233 1.12855 D25 -3.11988 -0.00178 0.00000 0.06840 0.06803 -3.05185 D26 1.31138 -0.00016 0.00000 0.03213 0.03228 1.34366 D27 -2.94263 -0.00008 0.00000 0.03062 0.03077 -2.91186 D28 -0.79400 -0.00017 0.00000 0.03300 0.03298 -0.76102 D29 -1.02007 -0.00038 0.00000 -0.04121 -0.04121 -1.06128 D30 1.00909 -0.00030 0.00000 -0.04272 -0.04271 0.96638 D31 -3.12546 -0.00039 0.00000 -0.04034 -0.04050 3.11722 D32 -2.94186 0.00014 0.00000 -0.01067 -0.01079 -2.95264 D33 -0.91269 0.00022 0.00000 -0.01218 -0.01229 -0.92498 D34 1.23594 0.00014 0.00000 -0.00980 -0.01008 1.22586 D35 2.98802 0.00057 0.00000 0.06583 0.06297 3.05099 D36 -1.05708 -0.00098 0.00000 0.01734 0.01913 -1.03794 D37 0.89176 0.00179 0.00000 0.04780 0.04742 0.93918 D38 0.90376 -0.00029 0.00000 0.03685 0.03439 0.93815 D39 -3.14133 -0.00184 0.00000 -0.01164 -0.00945 3.13240 D40 -1.19250 0.00093 0.00000 0.01882 0.01884 -1.17366 D41 -1.09741 0.00024 0.00000 0.05740 0.05484 -1.04257 D42 1.14068 -0.00131 0.00000 0.00890 0.01101 1.15169 D43 3.08952 0.00147 0.00000 0.03936 0.03929 3.12881 D44 0.05307 0.00079 0.00000 0.04557 0.04567 0.09874 D45 2.20395 0.00029 0.00000 0.04753 0.04732 2.25127 D46 -2.07706 0.00063 0.00000 0.04555 0.04540 -2.03167 D47 3.12205 0.00053 0.00000 0.02675 0.02725 -3.13389 D48 -1.01025 0.00003 0.00000 0.02871 0.02889 -0.98136 D49 0.99192 0.00037 0.00000 0.02673 0.02697 1.01889 D50 -1.25009 0.00076 0.00000 0.01018 0.01092 -1.23917 D51 0.90079 0.00026 0.00000 0.01215 0.01257 0.91336 D52 2.90296 0.00060 0.00000 0.01016 0.01065 2.91361 D53 0.03662 -0.00004 0.00000 -0.03925 -0.03948 -0.00286 D54 -1.97776 -0.00042 0.00000 0.00059 0.00199 -1.97576 D55 2.02304 -0.00057 0.00000 -0.07382 -0.07326 1.94978 D56 1.36307 0.00097 0.00000 0.10783 0.10575 1.46882 D57 -0.65130 0.00059 0.00000 0.14767 0.14722 -0.50408 D58 -2.93369 0.00044 0.00000 0.07326 0.07197 -2.86173 D59 -1.90307 0.00068 0.00000 0.04368 0.04280 -1.86027 D60 2.36574 0.00029 0.00000 0.08352 0.08427 2.45002 D61 0.08335 0.00015 0.00000 0.00911 0.00902 0.09238 D62 1.28291 -0.00030 0.00000 -0.03219 -0.03075 1.25216 D63 -1.86985 -0.00025 0.00000 -0.03570 -0.03400 -1.90385 D64 -0.16766 -0.00013 0.00000 -0.06158 -0.06252 -0.23017 D65 2.96277 -0.00008 0.00000 -0.06509 -0.06576 2.89700 D66 3.08960 0.00018 0.00000 -0.00024 -0.00054 3.08907 D67 -0.06316 0.00023 0.00000 -0.00375 -0.00378 -0.06694 D68 -1.10641 0.00044 0.00000 -0.06329 -0.06392 -1.17033 D69 2.02645 0.00050 0.00000 -0.06324 -0.06386 1.96259 D70 3.07054 0.00003 0.00000 -0.00891 -0.00850 3.06204 D71 -0.07979 0.00009 0.00000 -0.00887 -0.00844 -0.08822 D72 0.75755 -0.00029 0.00000 -0.08839 -0.08842 0.66913 D73 -2.39277 -0.00023 0.00000 -0.08834 -0.08836 -2.48113 D74 0.44451 -0.00050 0.00000 -0.04981 -0.04954 0.39496 D75 -1.69632 -0.00042 0.00000 -0.05218 -0.05186 -1.74817 D76 2.56913 -0.00019 0.00000 -0.04918 -0.04892 2.52020 D77 -1.64112 -0.00067 0.00000 -0.04651 -0.04648 -1.68760 D78 2.50125 -0.00059 0.00000 -0.04889 -0.04880 2.45245 D79 0.48351 -0.00036 0.00000 -0.04588 -0.04586 0.43764 D80 2.59910 -0.00040 0.00000 -0.04553 -0.04549 2.55361 D81 0.45828 -0.00032 0.00000 -0.04790 -0.04781 0.41047 D82 -1.55946 -0.00009 0.00000 -0.04489 -0.04487 -1.60433 D83 0.04292 -0.00002 0.00000 0.00684 0.00653 0.04945 D84 -3.10591 0.00003 0.00000 0.00694 0.00664 -3.09927 D85 0.01069 -0.00014 0.00000 -0.00287 -0.00274 0.00795 D86 -3.13922 -0.00015 0.00000 -0.00567 -0.00541 3.13856 Item Value Threshold Converged? Maximum Force 0.014977 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.358681 0.001800 NO RMS Displacement 0.062524 0.001200 NO Predicted change in Energy=-3.608433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089387 0.968275 1.040154 2 1 0 -2.922002 0.750174 0.353691 3 6 0 -1.809875 2.299435 1.417950 4 1 0 -2.417716 3.116924 0.996063 5 6 0 -1.159527 -0.043814 1.380421 6 1 0 -1.473115 -1.092948 1.176145 7 6 0 -0.738097 2.565989 2.219669 8 1 0 -0.409020 3.602631 2.404374 9 6 0 0.727183 1.429345 0.158916 10 1 0 1.528957 1.760511 0.809948 11 6 0 0.143952 0.143567 0.127298 12 1 0 0.724717 -0.755857 0.409332 13 6 0 -0.476199 0.116485 2.710287 14 1 0 -1.216444 -0.192763 3.498922 15 1 0 0.397251 -0.582577 2.784056 16 6 0 -0.013498 1.530895 2.989129 17 1 0 1.087436 1.623175 2.779739 18 1 0 -0.132413 1.749522 4.087795 19 6 0 -0.605186 0.106161 -1.192340 20 6 0 0.283801 2.211909 -0.982272 21 8 0 0.442448 3.353100 -1.393304 22 8 0 -1.226658 -0.769831 -1.774080 23 8 0 -0.536460 1.359546 -1.805756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100930 0.000000 3 C 1.411682 2.183961 0.000000 4 H 2.174038 2.503688 1.102609 0.000000 5 C 1.415890 2.188815 2.432114 3.423600 0.000000 6 H 2.155673 2.484513 3.417622 4.318302 1.113889 7 C 2.402068 3.398309 1.364739 2.149852 2.773628 8 H 3.409481 4.319363 2.152614 2.500822 3.861127 9 C 2.987010 3.716956 2.962919 3.665942 2.687368 10 H 3.711205 4.586937 3.436264 4.177407 3.287700 11 C 2.549754 3.133576 3.182922 4.019670 1.817824 12 H 3.360021 3.945857 4.095885 5.021710 2.236156 13 C 2.473310 3.455005 2.866025 3.963671 1.503720 14 H 2.855797 3.700072 3.300554 4.319882 2.124493 15 H 3.410236 4.324390 3.878615 4.980690 2.164258 16 C 2.902475 4.001806 2.507235 3.502580 2.526070 17 H 3.680659 4.766911 3.272035 4.207004 3.128223 18 H 3.705160 4.766973 3.200680 4.080588 3.406007 19 C 2.816046 2.858776 3.615984 4.139936 2.636074 20 C 3.356910 3.768108 3.186252 3.468582 3.571246 21 O 4.244915 4.598559 3.753175 3.734354 4.668930 22 O 3.418365 3.116410 4.466496 4.919266 3.237666 23 O 3.265559 3.274959 3.591276 3.804957 3.536857 6 7 8 9 10 6 H 0.000000 7 C 3.875179 0.000000 8 H 4.968834 1.103193 0.000000 9 C 3.498290 2.772311 3.325088 0.000000 10 H 4.157976 2.788484 3.113094 1.084599 0.000000 11 C 2.289969 3.320264 4.178035 1.412226 2.235790 12 H 2.352042 4.056082 4.925644 2.199505 2.671965 13 C 2.193208 2.511845 3.500186 3.111466 3.214771 14 H 2.504297 3.078313 4.031746 4.191009 4.310810 15 H 2.518755 3.394263 4.279042 3.323861 3.266179 16 C 3.507413 1.479369 2.188713 2.927290 2.679687 17 H 4.062667 2.129589 2.509686 2.652559 2.023334 18 H 4.284253 2.126820 2.518814 4.034539 3.674854 19 C 2.793007 4.208352 5.019974 2.313421 3.361636 20 C 4.320602 3.379656 3.726054 1.453032 2.228503 21 O 5.480767 3.881599 3.899952 2.488231 2.927655 22 O 2.978082 5.226511 6.102986 3.519992 4.546784 23 O 3.972881 4.207162 4.772093 2.337007 3.356878 11 12 13 14 15 11 C 0.000000 12 H 1.107157 0.000000 13 C 2.656530 2.738169 0.000000 14 H 3.651252 3.691984 1.124963 0.000000 15 H 2.765829 2.403450 1.121181 1.807485 0.000000 16 C 3.184265 3.525556 1.514067 2.162860 2.162761 17 H 3.180385 3.377896 2.172531 3.020383 2.311215 18 H 4.282640 4.532403 2.163914 2.300949 2.723778 19 C 1.517910 2.253236 3.904771 4.740351 4.158241 20 C 2.351327 3.307356 4.313164 5.302289 4.691189 21 O 3.564047 4.495854 5.306510 6.265696 5.739507 22 O 2.515573 2.928370 4.632309 5.304494 4.842391 23 O 2.382910 3.312418 4.684386 5.568810 5.070507 16 17 18 19 20 16 C 0.000000 17 H 1.124463 0.000000 18 H 1.126501 1.793043 0.000000 19 C 4.456977 4.576430 5.550132 0.000000 20 C 4.040321 3.891679 5.108092 2.295343 0.000000 21 O 4.768023 4.563217 5.739719 3.417680 1.223289 22 O 5.427085 5.640813 6.473491 1.221479 3.434999 23 O 4.826362 4.871684 5.920243 1.397131 1.441345 21 22 23 21 O 0.000000 22 O 4.464243 0.000000 23 O 2.258902 2.238665 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 0.742934 -0.681263 1.359716 2 1 0 0.117771 -1.145372 2.138062 3 6 0 1.141801 0.667617 1.479185 4 1 0 0.797134 1.255389 2.346062 5 6 0 0.974207 -1.351931 0.134374 6 1 0 0.760380 -2.445015 0.120442 7 6 0 1.864441 1.252130 0.479861 8 1 0 2.057122 2.338362 0.476914 9 6 0 -0.343043 0.648205 -1.084747 10 1 0 0.253060 1.210186 -1.795516 11 6 0 -0.371398 -0.755499 -0.932445 12 1 0 -0.166663 -1.428595 -1.787326 13 6 0 2.250287 -0.994085 -0.576077 14 1 0 3.084352 -1.525871 -0.040276 15 1 0 2.231028 -1.383510 -1.627278 16 6 0 2.538825 0.492109 -0.595363 17 1 0 2.245955 0.927355 -1.589950 18 1 0 3.650176 0.654647 -0.508840 19 6 0 -1.627944 -1.017455 -0.122185 20 6 0 -1.418558 1.259515 -0.322599 21 8 0 -1.802370 2.395517 -0.080476 22 8 0 -2.187595 -2.040391 0.241686 23 8 0 -2.202489 0.198169 0.257464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562938 0.8071914 0.6250733 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 465.0387711506 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.002891 0.009313 0.008729 Ang= 1.50 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) = -0.379703588948E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9992 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 0.003373771 0.000894788 -0.000013991 2 1 -0.000069811 0.000141903 0.000275934 3 6 -0.006007369 -0.005555980 -0.001797431 4 1 0.000104443 -0.000410951 -0.000026846 5 6 -0.006052955 0.002238042 -0.001977307 6 1 -0.000062048 0.000338336 -0.000583039 7 6 0.008288484 -0.000059402 -0.002609178 8 1 -0.000489471 0.000458476 -0.001400681 9 6 0.004769865 0.005156669 0.010374330 10 1 0.000714466 0.001267421 0.000275025 11 6 -0.002626252 0.000851057 -0.002726483 12 1 -0.000965621 0.000258274 0.000032586 13 6 0.001433345 -0.002993398 -0.001349560 14 1 0.000275730 -0.000563262 0.000599977 15 1 0.000061634 -0.000558579 -0.000480642 16 6 0.001075163 0.001613393 0.002607326 17 1 0.000886739 0.000358264 0.000738491 18 1 -0.000985621 0.000351372 0.000131230 19 6 -0.000290857 0.004568497 -0.000397602 20 6 -0.006177861 -0.006237160 -0.006892341 21 8 -0.002550708 -0.006252378 -0.000247760 22 8 0.000171271 0.000288324 -0.000076358 23 8 0.005123661 0.003846295 0.005544322 ------------------------------------------------------------------- Cartesian Forces: Max 0.010374330 RMS 0.003121508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010179028 RMS 0.001658715 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 --- -0.04758 -0.00885 0.00552 0.00640 0.00887 Eigenvalues --- 0.01018 0.01473 0.01628 0.01857 0.02116 Eigenvalues --- 0.02324 0.02625 0.02921 0.02975 0.03187 Eigenvalues --- 0.03304 0.03594 0.03679 0.03722 0.03867 Eigenvalues --- 0.04174 0.04508 0.05022 0.05495 0.06027 Eigenvalues --- 0.06221 0.06395 0.06606 0.07113 0.08021 Eigenvalues --- 0.08684 0.09191 0.09842 0.10009 0.10054 Eigenvalues --- 0.11725 0.13015 0.14028 0.15258 0.21338 Eigenvalues --- 0.24987 0.27359 0.31115 0.33306 0.34153 Eigenvalues --- 0.34942 0.37659 0.38741 0.39513 0.39797 Eigenvalues --- 0.39964 0.40170 0.40636 0.40747 0.42324 Eigenvalues --- 0.42817 0.44183 0.44686 0.46280 0.58879 Eigenvalues --- 0.63180 0.94315 0.95576 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D72 D73 1 0.62657 0.49196 0.16396 -0.15871 -0.15828 D57 D10 D44 D7 D45 1 0.15559 -0.11300 -0.10976 -0.10386 -0.09516 RFO step: Lambda0=2.817977791D-04 Lambda=-1.19536961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.04158491 RMS(Int)= 0.00188245 Iteration 2 RMS(Cart)= 0.00287243 RMS(Int)= 0.00046086 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00046086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08046 -0.00015 0.00000 0.00024 0.00024 2.08070 R2 2.66769 -0.00399 0.00000 -0.00842 -0.00809 2.65960 R3 2.67564 -0.00367 0.00000 -0.03263 -0.03268 2.64297 R4 2.08363 -0.00035 0.00000 -0.00094 -0.00094 2.08269 R5 2.57898 0.00523 0.00000 0.01929 0.01967 2.59865 R6 2.10495 -0.00019 0.00000 -0.00546 -0.00546 2.09949 R7 3.43519 -0.00137 0.00000 0.11508 0.11520 3.55039 R8 2.84162 0.00185 0.00000 0.00331 0.00368 2.84530 R9 2.08473 0.00005 0.00000 -0.00051 -0.00051 2.08422 R10 5.23891 -0.00489 0.00000 -0.22057 -0.22076 5.01815 R11 2.79560 0.00146 0.00000 0.00668 0.00616 2.80176 R12 2.04959 0.00108 0.00000 -0.00056 -0.00056 2.04904 R13 2.66872 0.00135 0.00000 -0.00087 -0.00066 2.66806 R14 2.74583 0.00154 0.00000 0.02583 0.02579 2.77162 R15 2.09222 -0.00071 0.00000 -0.00783 -0.00783 2.08439 R16 2.86843 -0.00098 0.00000 -0.01334 -0.01311 2.85532 R17 2.12587 0.00039 0.00000 0.00125 0.00125 2.12713 R18 2.11872 0.00036 0.00000 0.00043 0.00043 2.11915 R19 2.86117 0.00414 0.00000 0.00575 0.00560 2.86677 R20 2.12493 0.00076 0.00000 -0.00021 -0.00021 2.12472 R21 2.12878 0.00030 0.00000 -0.00003 -0.00003 2.12875 R22 2.30826 -0.00026 0.00000 -0.00054 -0.00054 2.30772 R23 2.64020 -0.00495 0.00000 -0.00484 -0.00503 2.63516 R24 2.31168 -0.00608 0.00000 -0.00397 -0.00397 2.30771 R25 2.72375 -0.01018 0.00000 -0.04627 -0.04663 2.67712 A1 2.09835 -0.00050 0.00000 0.00038 0.00042 2.09877 A2 2.10008 0.00005 0.00000 0.00898 0.00889 2.10897 A3 2.07110 0.00047 0.00000 -0.01107 -0.01110 2.06000 A4 2.08010 -0.00085 0.00000 -0.00118 -0.00150 2.07861 A5 2.09080 0.00121 0.00000 0.00597 0.00639 2.09719 A6 2.10936 -0.00040 0.00000 -0.00606 -0.00629 2.10307 A7 2.03118 -0.00085 0.00000 0.01932 0.01892 2.05010 A8 1.80448 0.00068 0.00000 -0.01513 -0.01503 1.78945 A9 2.02058 0.00137 0.00000 0.02638 0.02525 2.04583 A10 1.74420 0.00072 0.00000 -0.00279 -0.00285 1.74135 A11 1.97200 0.00010 0.00000 0.00798 0.00642 1.97842 A12 1.84712 -0.00233 0.00000 -0.05587 -0.05518 1.79193 A13 2.11315 -0.00031 0.00000 -0.01703 -0.01677 2.09638 A14 1.46895 0.00029 0.00000 0.04675 0.04733 1.51628 A15 2.15742 -0.00079 0.00000 -0.00088 -0.00186 2.15555 A16 1.93057 -0.00033 0.00000 -0.03569 -0.03572 1.89485 A17 2.00897 0.00109 0.00000 0.01530 0.01554 2.02452 A18 1.41099 -0.00006 0.00000 0.01244 0.01238 1.42338 A19 1.38914 -0.00024 0.00000 0.06158 0.06149 1.45063 A20 1.74330 -0.00015 0.00000 0.02873 0.02742 1.77072 A21 1.77390 0.00170 0.00000 -0.05051 -0.05074 1.72316 A22 2.21021 0.00289 0.00000 0.02028 0.01787 2.22809 A23 2.13241 0.00197 0.00000 0.00951 0.01021 2.14263 A24 1.92490 -0.00492 0.00000 -0.03755 -0.03688 1.88801 A25 1.95471 0.00070 0.00000 -0.01169 -0.01147 1.94324 A26 1.68785 -0.00047 0.00000 -0.02782 -0.02780 1.66006 A27 1.81613 -0.00053 0.00000 -0.03135 -0.03101 1.78512 A28 2.11449 0.00027 0.00000 0.02019 0.01953 2.13401 A29 1.81906 -0.00008 0.00000 0.01872 0.01808 1.83715 A30 2.04916 0.00003 0.00000 0.01629 0.01492 2.06408 A31 1.86676 -0.00042 0.00000 -0.00380 -0.00401 1.86275 A32 1.92382 0.00014 0.00000 -0.00248 -0.00280 1.92103 A33 1.98377 0.00010 0.00000 0.00610 0.00691 1.99068 A34 1.87036 -0.00016 0.00000 -0.00204 -0.00193 1.86842 A35 1.90581 0.00012 0.00000 -0.00009 -0.00045 1.90537 A36 1.90951 0.00018 0.00000 0.00176 0.00164 1.91115 A37 1.99123 -0.00196 0.00000 -0.01219 -0.01264 1.97859 A38 1.90210 0.00017 0.00000 0.00375 0.00393 1.90604 A39 1.89629 0.00071 0.00000 0.00004 0.00016 1.89645 A40 1.91939 0.00100 0.00000 0.00364 0.00392 1.92331 A41 1.90568 0.00050 0.00000 0.00716 0.00712 1.91280 A42 1.84319 -0.00030 0.00000 -0.00167 -0.00176 1.84143 A43 2.32242 -0.00011 0.00000 0.00722 0.00704 2.32946 A44 1.91274 0.00070 0.00000 -0.00416 -0.00381 1.90893 A45 2.04800 -0.00059 0.00000 -0.00303 -0.00320 2.04479 A46 2.38437 0.00145 0.00000 -0.00656 -0.00654 2.37783 A47 1.87955 0.00390 0.00000 0.02425 0.02420 1.90375 A48 2.01918 -0.00535 0.00000 -0.01764 -0.01762 2.00156 A49 1.88354 0.00042 0.00000 -0.00134 -0.00164 1.88191 D1 -0.02848 0.00008 0.00000 0.01532 0.01503 -0.01346 D2 -3.08871 0.00076 0.00000 0.03315 0.03287 -3.05584 D3 2.93686 0.00017 0.00000 0.00534 0.00485 2.94171 D4 -0.12337 0.00085 0.00000 0.02317 0.02270 -0.10067 D5 -0.30252 0.00039 0.00000 0.04092 0.04104 -0.26148 D6 1.58981 0.00130 0.00000 0.03653 0.03621 1.62602 D7 -2.68215 -0.00041 0.00000 -0.02813 -0.02850 -2.71065 D8 3.01551 0.00035 0.00000 0.05181 0.05217 3.06768 D9 -1.37535 0.00126 0.00000 0.04742 0.04734 -1.32801 D10 0.63588 -0.00045 0.00000 -0.01724 -0.01737 0.61851 D11 2.97899 -0.00065 0.00000 -0.00556 -0.00587 2.97312 D12 1.04891 -0.00040 0.00000 0.01001 0.00969 1.05860 D13 -0.25887 -0.00076 0.00000 -0.03906 -0.03915 -0.29802 D14 -0.07985 0.00006 0.00000 0.01233 0.01200 -0.06786 D15 -2.00992 0.00031 0.00000 0.02790 0.02755 -1.98237 D16 2.96548 -0.00005 0.00000 -0.02117 -0.02129 2.94419 D17 1.03444 0.00016 0.00000 0.02446 0.02460 1.05904 D18 -3.02283 0.00052 0.00000 0.02607 0.02613 -2.99671 D19 -0.92004 0.00024 0.00000 0.02459 0.02471 -0.89533 D20 3.13502 -0.00026 0.00000 0.03916 0.03889 -3.10927 D21 -0.92224 0.00010 0.00000 0.04077 0.04041 -0.88183 D22 1.18055 -0.00018 0.00000 0.03929 0.03899 1.21954 D23 -1.09737 -0.00066 0.00000 0.02747 0.02681 -1.07056 D24 1.12855 -0.00030 0.00000 0.02909 0.02833 1.15688 D25 -3.05185 -0.00059 0.00000 0.02760 0.02691 -3.02493 D26 1.34366 0.00011 0.00000 0.02699 0.02743 1.37109 D27 -2.91186 -0.00023 0.00000 0.02115 0.02147 -2.89039 D28 -0.76102 0.00019 0.00000 0.02599 0.02652 -0.73450 D29 -1.06128 -0.00023 0.00000 -0.04426 -0.04427 -1.10555 D30 0.96638 -0.00058 0.00000 -0.05011 -0.05023 0.91616 D31 3.11722 -0.00015 0.00000 -0.04526 -0.04517 3.07205 D32 -2.95264 0.00015 0.00000 -0.01427 -0.01435 -2.96699 D33 -0.92498 -0.00020 0.00000 -0.02012 -0.02030 -0.94528 D34 1.22586 0.00022 0.00000 -0.01527 -0.01525 1.21061 D35 3.05099 -0.00017 0.00000 0.02492 0.02360 3.07458 D36 -1.03794 0.00277 0.00000 0.04779 0.04796 -0.98998 D37 0.93918 -0.00200 0.00000 0.00260 0.00252 0.94170 D38 0.93815 0.00009 0.00000 0.02938 0.02845 0.96660 D39 3.13240 0.00303 0.00000 0.05225 0.05281 -3.09797 D40 -1.17366 -0.00175 0.00000 0.00706 0.00737 -1.16628 D41 -1.04257 -0.00106 0.00000 0.00837 0.00760 -1.03497 D42 1.15169 0.00188 0.00000 0.03123 0.03196 1.18365 D43 3.12881 -0.00289 0.00000 -0.01396 -0.01348 3.11534 D44 0.09874 0.00021 0.00000 0.05040 0.05038 0.14913 D45 2.25127 0.00027 0.00000 0.04939 0.04955 2.30083 D46 -2.03167 0.00038 0.00000 0.04942 0.04964 -1.98202 D47 -3.13389 0.00004 0.00000 0.01714 0.01677 -3.11712 D48 -0.98136 0.00010 0.00000 0.01613 0.01594 -0.96542 D49 1.01889 0.00021 0.00000 0.01616 0.01603 1.03492 D50 -1.23917 -0.00036 0.00000 -0.01700 -0.01739 -1.25656 D51 0.91336 -0.00031 0.00000 -0.01800 -0.01822 0.89514 D52 2.91361 -0.00019 0.00000 -0.01797 -0.01813 2.89548 D53 -0.00286 0.00030 0.00000 -0.02274 -0.02391 -0.02677 D54 -1.97576 0.00017 0.00000 0.01072 0.01006 -1.96570 D55 1.94978 -0.00005 0.00000 -0.05424 -0.05535 1.89443 D56 1.46882 0.00018 0.00000 0.07727 0.07709 1.54591 D57 -0.50408 0.00005 0.00000 0.11074 0.11106 -0.39302 D58 -2.86173 -0.00017 0.00000 0.04578 0.04565 -2.81608 D59 -1.86027 -0.00008 0.00000 0.03143 0.03112 -1.82915 D60 2.45002 -0.00021 0.00000 0.06489 0.06509 2.51511 D61 0.09238 -0.00044 0.00000 -0.00007 -0.00032 0.09205 D62 1.25216 0.00074 0.00000 -0.00268 -0.00329 1.24887 D63 -1.90385 0.00108 0.00000 0.00160 0.00089 -1.90295 D64 -0.23017 -0.00031 0.00000 -0.04648 -0.04633 -0.27650 D65 2.89700 0.00002 0.00000 -0.04221 -0.04215 2.85486 D66 3.08907 -0.00022 0.00000 -0.00473 -0.00442 3.08464 D67 -0.06694 0.00011 0.00000 -0.00045 -0.00024 -0.06718 D68 -1.17033 0.00042 0.00000 -0.02530 -0.02519 -1.19552 D69 1.96259 0.00071 0.00000 -0.01957 -0.01948 1.94312 D70 3.06204 -0.00011 0.00000 -0.00702 -0.00681 3.05523 D71 -0.08822 0.00018 0.00000 -0.00129 -0.00109 -0.08931 D72 0.66913 -0.00045 0.00000 -0.07104 -0.07143 0.59770 D73 -2.48113 -0.00016 0.00000 -0.06531 -0.06572 -2.54685 D74 0.39496 -0.00106 0.00000 -0.05223 -0.05212 0.34284 D75 -1.74817 -0.00065 0.00000 -0.05115 -0.05116 -1.79933 D76 2.52020 -0.00113 0.00000 -0.05524 -0.05534 2.46486 D77 -1.68760 -0.00068 0.00000 -0.05128 -0.05119 -1.73878 D78 2.45245 -0.00026 0.00000 -0.05020 -0.05023 2.40222 D79 0.43764 -0.00074 0.00000 -0.05429 -0.05441 0.38323 D80 2.55361 -0.00067 0.00000 -0.04976 -0.04954 2.50407 D81 0.41047 -0.00025 0.00000 -0.04868 -0.04858 0.36189 D82 -1.60433 -0.00073 0.00000 -0.05278 -0.05276 -1.65710 D83 0.04945 -0.00020 0.00000 -0.00059 -0.00061 0.04885 D84 -3.09927 0.00004 0.00000 0.00418 0.00411 -3.09516 D85 0.00795 0.00017 0.00000 0.00132 0.00118 0.00913 D86 3.13856 0.00048 0.00000 0.00459 0.00438 -3.14025 Item Value Threshold Converged? Maximum Force 0.010179 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.241661 0.001800 NO RMS Displacement 0.043487 0.001200 NO Predicted change in Energy=-4.051011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115792 0.937925 1.036151 2 1 0 -2.951220 0.718673 0.353273 3 6 0 -1.806157 2.268815 1.373247 4 1 0 -2.402430 3.085358 0.934647 5 6 0 -1.207735 -0.060969 1.401825 6 1 0 -1.494422 -1.114381 1.195772 7 6 0 -0.702119 2.547271 2.144348 8 1 0 -0.368189 3.590089 2.276493 9 6 0 0.745121 1.433885 0.216269 10 1 0 1.576181 1.745764 0.838992 11 6 0 0.162816 0.150299 0.134230 12 1 0 0.707840 -0.763339 0.425515 13 6 0 -0.479577 0.114906 2.707924 14 1 0 -1.198222 -0.181570 3.521980 15 1 0 0.389034 -0.592265 2.762458 16 6 0 0.003300 1.530588 2.961002 17 1 0 1.108703 1.603862 2.768948 18 1 0 -0.130819 1.786539 4.049795 19 6 0 -0.601146 0.142736 -1.169356 20 6 0 0.258609 2.230134 -0.915298 21 8 0 0.386835 3.380676 -1.304019 22 8 0 -1.219470 -0.718221 -1.775768 23 8 0 -0.550994 1.413079 -1.742290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101060 0.000000 3 C 1.407401 2.180472 0.000000 4 H 2.168855 2.498072 1.102113 0.000000 5 C 1.398597 2.178771 2.405580 3.397782 0.000000 6 H 2.150241 2.488403 3.402159 4.304703 1.111001 7 C 2.411756 3.407371 1.375149 2.154988 2.758605 8 H 3.409772 4.314609 2.151597 2.488663 3.847090 9 C 3.017120 3.767391 2.923137 3.626363 2.730161 10 H 3.784461 4.667783 3.463989 4.199167 3.366192 11 C 2.574076 3.173050 3.146447 3.979412 1.878787 12 H 3.352622 3.948455 4.051214 4.974481 2.261843 13 C 2.479795 3.466689 2.860157 3.957961 1.505669 14 H 2.876552 3.731507 3.315271 4.337883 2.123604 15 H 3.405257 4.322040 3.864525 4.965690 2.164086 16 C 2.923501 4.023512 2.517952 3.508698 2.535881 17 H 3.720676 4.806456 3.299478 4.229367 3.163316 18 H 3.707064 4.770668 3.194254 4.068329 3.403642 19 C 2.791189 2.858837 3.526626 4.041098 2.649607 20 C 3.334027 3.767862 3.082563 3.351839 3.573286 21 O 4.207918 4.579901 3.634997 3.588709 4.659310 22 O 3.384243 3.097812 4.379826 4.817982 3.244875 23 O 3.223989 3.261085 3.466164 3.659279 3.534061 6 7 8 9 10 6 H 0.000000 7 C 3.864613 0.000000 8 H 4.956651 1.102924 0.000000 9 C 3.531095 2.655489 3.183268 0.000000 10 H 4.211450 2.745363 3.041137 1.084303 0.000000 11 C 2.339385 3.245637 4.086981 1.411879 2.244949 12 H 2.359340 3.987795 4.851422 2.207480 2.687113 13 C 2.197194 2.506699 3.503632 3.073750 3.221606 14 H 2.523711 3.096863 4.057783 4.161010 4.313971 15 H 2.504899 3.380734 4.278041 3.273402 3.251987 16 C 3.514978 1.482628 2.201840 2.844857 2.650128 17 H 4.079214 2.135234 2.523652 2.584038 1.990828 18 H 4.291876 2.129748 2.540421 3.948108 3.636587 19 C 2.823493 4.095439 4.879793 2.323673 3.368073 20 C 4.326142 3.222578 3.525604 1.466680 2.246808 21 O 5.476643 3.711014 3.665239 2.495925 2.946181 22 O 3.010413 5.128196 5.975536 3.529786 4.552346 23 O 3.988774 4.051566 4.574211 2.348681 3.361335 11 12 13 14 15 11 C 0.000000 12 H 1.103011 0.000000 13 C 2.652890 2.718578 0.000000 14 H 3.665981 3.682340 1.125627 0.000000 15 H 2.740468 2.364785 1.121406 1.806911 0.000000 16 C 3.149808 3.491014 1.517028 2.165603 2.166730 17 H 3.154249 3.354997 2.177923 3.012761 2.311048 18 H 4.253840 4.510059 2.171775 2.300303 2.754305 19 C 1.510970 2.253449 3.879285 4.740286 4.120661 20 C 2.331608 3.310660 4.259911 5.256244 4.637762 21 O 3.543174 4.501910 5.245151 6.204214 5.685113 22 O 2.512595 2.926125 4.620069 5.324902 4.816497 23 O 2.371806 3.319765 4.636244 5.538443 5.019743 16 17 18 19 20 16 C 0.000000 17 H 1.124353 0.000000 18 H 1.126485 1.791747 0.000000 19 C 4.399017 4.535274 5.492070 0.000000 20 C 3.947183 3.832563 5.000058 2.271773 0.000000 21 O 4.664797 4.501913 5.610042 3.387993 1.221186 22 O 5.384172 5.609536 6.433986 1.221191 3.408507 23 O 4.737300 4.810640 5.819302 1.394468 1.416669 21 22 23 21 O 0.000000 22 O 4.427609 0.000000 23 O 2.223296 2.233925 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 0.716984 -0.722546 1.375604 2 1 0 0.090945 -1.203753 2.142969 3 6 0 1.049993 0.640530 1.484711 4 1 0 0.665224 1.219417 2.339986 5 6 0 1.004806 -1.375166 0.172558 6 1 0 0.804729 -2.466798 0.121242 7 6 0 1.746156 1.264545 0.476248 8 1 0 1.869076 2.360565 0.484734 9 6 0 -0.293093 0.654677 -1.111565 10 1 0 0.274521 1.221689 -1.840965 11 6 0 -0.352063 -0.748422 -0.965835 12 1 0 -0.112007 -1.437052 -1.793360 13 6 0 2.259364 -0.963601 -0.551140 14 1 0 3.117299 -1.466790 -0.024088 15 1 0 2.243588 -1.355322 -1.601786 16 6 0 2.497678 0.534436 -0.572723 17 1 0 2.230193 0.955587 -1.580321 18 1 0 3.596582 0.744108 -0.440754 19 6 0 -1.599307 -1.011948 -0.154684 20 6 0 -1.377000 1.243033 -0.317756 21 8 0 -1.757837 2.370518 -0.043830 22 8 0 -2.173008 -2.030997 0.197045 23 8 0 -2.156812 0.202370 0.244264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578141 0.8322684 0.6423808 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 467.1065640823 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.005260 0.006596 -0.003485 Ang= -1.05 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) = -0.403953732441E-01 A.U. after 15 cycles NFock= 14 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 -0.000439020 0.004789365 -0.002288773 2 1 -0.000343633 0.000103400 0.000485866 3 6 0.002365622 0.002924269 0.004999839 4 1 0.000089276 0.000120421 0.000228539 5 6 -0.001566856 -0.006775078 0.009422556 6 1 0.000591980 0.000099674 -0.001149537 7 6 0.000457756 -0.003921206 -0.009067682 8 1 0.000686533 -0.000581118 -0.000914244 9 6 -0.005731569 0.000037063 0.001431570 10 1 -0.000049023 0.001546858 0.000081411 11 6 0.006701344 0.003406266 -0.004098681 12 1 -0.000795420 -0.000332754 0.000419297 13 6 -0.000261712 -0.002665821 -0.001180942 14 1 0.000509077 -0.000229742 0.000400229 15 1 -0.000058893 -0.000248839 -0.000391788 16 6 -0.001796907 0.001933909 -0.000051389 17 1 0.000334389 0.000010761 0.001504197 18 1 -0.001385463 -0.000238225 -0.000263276 19 6 -0.001657908 -0.003430743 0.000696751 20 6 0.003046288 0.002785531 0.002274824 21 8 0.001162303 0.002715822 0.000029868 22 8 0.000022215 -0.000227569 0.000071720 23 8 -0.001880379 -0.001822245 -0.002640355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009422556 RMS 0.002687185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647196 RMS 0.001148849 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 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 --- -0.04898 -0.00810 0.00567 0.00641 0.00895 Eigenvalues --- 0.01019 0.01486 0.01626 0.01864 0.02111 Eigenvalues --- 0.02326 0.02609 0.02956 0.02972 0.03178 Eigenvalues --- 0.03373 0.03615 0.03691 0.03779 0.03873 Eigenvalues --- 0.04147 0.04505 0.05052 0.05523 0.06019 Eigenvalues --- 0.06262 0.06392 0.06685 0.07129 0.08025 Eigenvalues --- 0.08653 0.09316 0.09850 0.10012 0.10335 Eigenvalues --- 0.11762 0.13016 0.14038 0.15539 0.21622 Eigenvalues --- 0.25042 0.27588 0.31123 0.33354 0.34309 Eigenvalues --- 0.34923 0.37805 0.38847 0.39511 0.39797 Eigenvalues --- 0.39964 0.40208 0.40644 0.40746 0.42314 Eigenvalues --- 0.42983 0.44222 0.44687 0.46278 0.58783 Eigenvalues --- 0.63185 0.94395 0.95677 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D60 D72 1 -0.65373 -0.42372 -0.18232 -0.17912 0.17387 D73 D10 D7 D54 A21 1 0.17271 0.11222 0.10680 -0.09371 0.09201 RFO step: Lambda0=3.918272322D-05 Lambda=-1.19371840D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04004296 RMS(Int)= 0.00428711 Iteration 2 RMS(Cart)= 0.00685995 RMS(Int)= 0.00030931 Iteration 3 RMS(Cart)= 0.00001046 RMS(Int)= 0.00030922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08070 -0.00006 0.00000 -0.00093 -0.00093 2.07977 R2 2.65960 0.00026 0.00000 0.00388 0.00391 2.66351 R3 2.64297 0.00482 0.00000 0.00699 0.00709 2.65006 R4 2.08269 -0.00005 0.00000 0.00008 0.00008 2.08277 R5 2.59865 -0.00565 0.00000 -0.01050 -0.01057 2.58808 R6 2.09949 -0.00003 0.00000 -0.00547 -0.00547 2.09402 R7 3.55039 0.00480 0.00000 0.08810 0.08847 3.63886 R8 2.84530 -0.00206 0.00000 -0.01416 -0.01402 2.83128 R9 2.08422 -0.00045 0.00000 -0.00011 -0.00011 2.08411 R10 5.01815 -0.00342 0.00000 -0.25731 -0.25779 4.76036 R11 2.80176 0.00018 0.00000 -0.00023 -0.00013 2.80163 R12 2.04904 0.00045 0.00000 0.00274 0.00274 2.05177 R13 2.66806 -0.00008 0.00000 -0.00970 -0.00990 2.65816 R14 2.77162 -0.00005 0.00000 0.00315 0.00305 2.77467 R15 2.08439 -0.00001 0.00000 -0.00533 -0.00533 2.07906 R16 2.85532 0.00050 0.00000 -0.00870 -0.00861 2.84671 R17 2.12713 0.00002 0.00000 -0.00001 -0.00001 2.12712 R18 2.11915 0.00009 0.00000 -0.00021 -0.00021 2.11894 R19 2.86677 0.00139 0.00000 0.01256 0.01275 2.87952 R20 2.12472 0.00007 0.00000 -0.00029 -0.00029 2.12443 R21 2.12875 -0.00014 0.00000 -0.00039 -0.00039 2.12836 R22 2.30772 0.00011 0.00000 -0.00060 -0.00060 2.30712 R23 2.63516 0.00229 0.00000 0.00886 0.00894 2.64410 R24 2.30771 0.00267 0.00000 0.00091 0.00091 2.30862 R25 2.67712 0.00482 0.00000 0.01720 0.01717 2.69428 A1 2.09877 -0.00031 0.00000 -0.00238 -0.00256 2.09621 A2 2.10897 0.00034 0.00000 0.00451 0.00434 2.11331 A3 2.06000 -0.00002 0.00000 -0.00344 -0.00311 2.05689 A4 2.07861 0.00033 0.00000 0.00171 0.00161 2.08021 A5 2.09719 -0.00012 0.00000 -0.00501 -0.00491 2.09228 A6 2.10307 -0.00022 0.00000 0.00186 0.00174 2.10481 A7 2.05010 0.00103 0.00000 0.00912 0.00854 2.05864 A8 1.78945 -0.00229 0.00000 -0.03947 -0.03905 1.75040 A9 2.04583 -0.00028 0.00000 0.00844 0.00773 2.05355 A10 1.74135 0.00031 0.00000 -0.00103 -0.00109 1.74026 A11 1.97842 -0.00027 0.00000 0.01393 0.01388 1.99230 A12 1.79193 0.00136 0.00000 -0.00578 -0.00592 1.78601 A13 2.09638 -0.00053 0.00000 -0.00196 -0.00185 2.09453 A14 1.51628 0.00101 0.00000 0.02553 0.02588 1.54216 A15 2.15555 0.00054 0.00000 -0.00584 -0.00741 2.14815 A16 1.89485 -0.00130 0.00000 -0.05095 -0.05107 1.84378 A17 2.02452 -0.00012 0.00000 0.00411 0.00505 2.02957 A18 1.42338 0.00123 0.00000 0.04994 0.05017 1.47355 A19 1.45063 -0.00014 0.00000 0.02489 0.02513 1.47577 A20 1.77072 0.00073 0.00000 0.04240 0.04199 1.81271 A21 1.72316 -0.00065 0.00000 -0.03330 -0.03319 1.68997 A22 2.22809 -0.00041 0.00000 -0.00737 -0.00869 2.21940 A23 2.14263 -0.00127 0.00000 -0.00779 -0.00773 2.13490 A24 1.88801 0.00163 0.00000 0.00578 0.00618 1.89419 A25 1.94324 -0.00066 0.00000 -0.02090 -0.02089 1.92235 A26 1.66006 -0.00054 0.00000 -0.01997 -0.01963 1.64043 A27 1.78512 0.00026 0.00000 -0.01337 -0.01327 1.77185 A28 2.13401 0.00067 0.00000 0.02558 0.02499 2.15900 A29 1.83715 0.00060 0.00000 0.00752 0.00717 1.84432 A30 2.06408 -0.00062 0.00000 0.00576 0.00504 2.06913 A31 1.86275 0.00036 0.00000 0.00104 0.00123 1.86398 A32 1.92103 0.00070 0.00000 0.00807 0.00799 1.92902 A33 1.99068 -0.00176 0.00000 -0.00908 -0.00928 1.98140 A34 1.86842 -0.00038 0.00000 -0.00169 -0.00173 1.86670 A35 1.90537 0.00058 0.00000 0.00360 0.00359 1.90895 A36 1.91115 0.00055 0.00000 -0.00151 -0.00135 1.90980 A37 1.97859 0.00143 0.00000 0.00809 0.00793 1.98652 A38 1.90604 -0.00016 0.00000 0.00573 0.00594 1.91198 A39 1.89645 -0.00046 0.00000 -0.00426 -0.00433 1.89212 A40 1.92331 -0.00065 0.00000 -0.00905 -0.00921 1.91410 A41 1.91280 -0.00045 0.00000 -0.00142 -0.00119 1.91161 A42 1.84143 0.00021 0.00000 0.00042 0.00038 1.84181 A43 2.32946 0.00005 0.00000 0.00433 0.00428 2.33374 A44 1.90893 -0.00058 0.00000 -0.00307 -0.00299 1.90594 A45 2.04479 0.00053 0.00000 -0.00125 -0.00129 2.04350 A46 2.37783 -0.00060 0.00000 -0.00426 -0.00416 2.37367 A47 1.90375 -0.00169 0.00000 -0.00974 -0.00994 1.89381 A48 2.00156 0.00228 0.00000 0.01400 0.01410 2.01566 A49 1.88191 0.00011 0.00000 0.00097 0.00093 1.88283 D1 -0.01346 0.00024 0.00000 0.00585 0.00587 -0.00759 D2 -3.05584 0.00047 0.00000 0.02230 0.02230 -3.03354 D3 2.94171 0.00039 0.00000 -0.00151 -0.00138 2.94033 D4 -0.10067 0.00061 0.00000 0.01494 0.01506 -0.08561 D5 -0.26148 0.00098 0.00000 0.05296 0.05303 -0.20845 D6 1.62602 0.00035 0.00000 0.03095 0.03096 1.65698 D7 -2.71065 0.00040 0.00000 0.00241 0.00237 -2.70827 D8 3.06768 0.00091 0.00000 0.06115 0.06112 3.12880 D9 -1.32801 0.00027 0.00000 0.03913 0.03906 -1.28895 D10 0.61851 0.00033 0.00000 0.01060 0.01047 0.62898 D11 2.97312 -0.00002 0.00000 -0.02108 -0.02104 2.95208 D12 1.05860 0.00096 0.00000 0.02338 0.02330 1.08190 D13 -0.29802 -0.00113 0.00000 -0.05610 -0.05588 -0.35390 D14 -0.06786 0.00017 0.00000 -0.00438 -0.00436 -0.07222 D15 -1.98237 0.00116 0.00000 0.04008 0.03998 -1.94239 D16 2.94419 -0.00093 0.00000 -0.03940 -0.03920 2.90499 D17 1.05904 -0.00084 0.00000 -0.00006 0.00014 1.05918 D18 -2.99671 -0.00064 0.00000 0.00949 0.00973 -2.98698 D19 -0.89533 -0.00140 0.00000 0.00635 0.00643 -0.88890 D20 -3.10927 -0.00039 0.00000 -0.00386 -0.00367 -3.11294 D21 -0.88183 -0.00020 0.00000 0.00570 0.00592 -0.87591 D22 1.21954 -0.00095 0.00000 0.00255 0.00263 1.22217 D23 -1.07056 -0.00015 0.00000 0.00892 0.00899 -1.06157 D24 1.15688 0.00004 0.00000 0.01848 0.01858 1.17546 D25 -3.02493 -0.00072 0.00000 0.01533 0.01529 -3.00964 D26 1.37109 0.00079 0.00000 0.01464 0.01464 1.38572 D27 -2.89039 0.00090 0.00000 0.01735 0.01739 -2.87300 D28 -0.73450 0.00089 0.00000 0.01497 0.01497 -0.71953 D29 -1.10555 -0.00027 0.00000 -0.03215 -0.03219 -1.13774 D30 0.91616 -0.00016 0.00000 -0.02944 -0.02944 0.88672 D31 3.07205 -0.00017 0.00000 -0.03182 -0.03186 3.04019 D32 -2.96699 -0.00123 0.00000 -0.03303 -0.03287 -2.99986 D33 -0.94528 -0.00112 0.00000 -0.03033 -0.03012 -0.97540 D34 1.21061 -0.00113 0.00000 -0.03270 -0.03254 1.17807 D35 3.07458 -0.00079 0.00000 0.00659 0.00558 3.08016 D36 -0.98998 -0.00123 0.00000 0.00320 0.00312 -0.98686 D37 0.94170 0.00048 0.00000 0.01032 0.00965 0.95135 D38 0.96660 -0.00041 0.00000 0.00648 0.00579 0.97239 D39 -3.09797 -0.00085 0.00000 0.00309 0.00333 -3.09464 D40 -1.16628 0.00086 0.00000 0.01021 0.00986 -1.15643 D41 -1.03497 -0.00067 0.00000 -0.01337 -0.01320 -1.04817 D42 1.18365 -0.00110 0.00000 -0.01676 -0.01566 1.16800 D43 3.11534 0.00061 0.00000 -0.00964 -0.00913 3.10621 D44 0.14913 0.00153 0.00000 0.07443 0.07447 0.22359 D45 2.30083 0.00157 0.00000 0.07265 0.07257 2.37340 D46 -1.98202 0.00148 0.00000 0.07390 0.07383 -1.90819 D47 -3.11712 0.00044 0.00000 0.04035 0.04040 -3.07672 D48 -0.96542 0.00047 0.00000 0.03857 0.03850 -0.92692 D49 1.03492 0.00038 0.00000 0.03982 0.03976 1.07468 D50 -1.25656 -0.00043 0.00000 0.00682 0.00739 -1.24917 D51 0.89514 -0.00039 0.00000 0.00505 0.00550 0.90064 D52 2.89548 -0.00048 0.00000 0.00629 0.00676 2.90223 D53 -0.02677 -0.00089 0.00000 -0.00992 -0.00977 -0.03654 D54 -1.96570 -0.00006 0.00000 0.01749 0.01812 -1.94758 D55 1.89443 -0.00056 0.00000 -0.03058 -0.03040 1.86403 D56 1.54591 -0.00059 0.00000 0.05317 0.05278 1.59869 D57 -0.39302 0.00024 0.00000 0.08058 0.08068 -0.31234 D58 -2.81608 -0.00027 0.00000 0.03251 0.03216 -2.78392 D59 -1.82915 -0.00093 0.00000 0.00841 0.00833 -1.82081 D60 2.51511 -0.00010 0.00000 0.03583 0.03623 2.55134 D61 0.09205 -0.00060 0.00000 -0.01225 -0.01230 0.07976 D62 1.24887 -0.00048 0.00000 -0.02580 -0.02543 1.22344 D63 -1.90295 -0.00043 0.00000 -0.02659 -0.02615 -1.92911 D64 -0.27650 0.00027 0.00000 -0.03337 -0.03352 -0.31002 D65 2.85486 0.00031 0.00000 -0.03417 -0.03424 2.82062 D66 3.08464 0.00047 0.00000 0.00878 0.00863 3.09327 D67 -0.06718 0.00051 0.00000 0.00798 0.00791 -0.05928 D68 -1.19552 0.00003 0.00000 -0.01554 -0.01562 -1.21114 D69 1.94312 0.00033 0.00000 -0.01176 -0.01179 1.93132 D70 3.05523 0.00042 0.00000 0.01020 0.01016 3.06539 D71 -0.08931 0.00072 0.00000 0.01397 0.01399 -0.07533 D72 0.59770 -0.00066 0.00000 -0.04527 -0.04512 0.55258 D73 -2.54685 -0.00037 0.00000 -0.04150 -0.04129 -2.58814 D74 0.34284 -0.00057 0.00000 -0.05159 -0.05139 0.29145 D75 -1.79933 -0.00089 0.00000 -0.05805 -0.05786 -1.85719 D76 2.46486 -0.00051 0.00000 -0.05256 -0.05241 2.41245 D77 -1.73878 -0.00030 0.00000 -0.04956 -0.04946 -1.78825 D78 2.40222 -0.00062 0.00000 -0.05603 -0.05593 2.34630 D79 0.38323 -0.00024 0.00000 -0.05054 -0.05049 0.33275 D80 2.50407 -0.00050 0.00000 -0.04874 -0.04866 2.45541 D81 0.36189 -0.00082 0.00000 -0.05521 -0.05513 0.30676 D82 -1.65710 -0.00044 0.00000 -0.04971 -0.04969 -1.70678 D83 0.04885 -0.00041 0.00000 -0.00954 -0.00953 0.03932 D84 -3.09516 -0.00017 0.00000 -0.00645 -0.00641 -3.10156 D85 0.00913 -0.00008 0.00000 0.00114 0.00118 0.01031 D86 -3.14025 -0.00006 0.00000 0.00045 0.00054 -3.13971 Item Value Threshold Converged? Maximum Force 0.005647 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.246217 0.001800 NO RMS Displacement 0.044821 0.001200 NO Predicted change in Energy=-3.818597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112462 0.918448 1.034970 2 1 0 -2.952684 0.699610 0.358664 3 6 0 -1.769837 2.253954 1.327595 4 1 0 -2.348111 3.070738 0.865847 5 6 0 -1.220243 -0.088551 1.430555 6 1 0 -1.493810 -1.139957 1.212365 7 6 0 -0.648449 2.524563 2.065797 8 1 0 -0.277651 3.560109 2.146200 9 6 0 0.721518 1.452154 0.244027 10 1 0 1.571732 1.754877 0.847643 11 6 0 0.177639 0.159959 0.129741 12 1 0 0.714432 -0.756020 0.418288 13 6 0 -0.489626 0.098745 2.725109 14 1 0 -1.206889 -0.179730 3.546698 15 1 0 0.376898 -0.609605 2.793541 16 6 0 0.002386 1.524012 2.945164 17 1 0 1.116691 1.565959 2.802357 18 1 0 -0.175756 1.822594 4.016433 19 6 0 -0.605520 0.160438 -1.157093 20 6 0 0.212738 2.272106 -0.862638 21 8 0 0.320423 3.436841 -1.215151 22 8 0 -1.214395 -0.698979 -1.774510 23 8 0 -0.588877 1.447592 -1.705467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100570 0.000000 3 C 1.409468 2.180353 0.000000 4 H 2.171748 2.498999 1.102157 0.000000 5 C 1.402351 2.184376 2.408316 3.401778 0.000000 6 H 2.156671 2.498224 3.407067 4.310436 1.108107 7 C 2.405316 3.399155 1.369555 2.151055 2.749336 8 H 3.402901 4.305060 2.145408 2.483061 3.835799 9 C 2.990297 3.752229 2.832641 3.525493 2.748100 10 H 3.782591 4.671513 3.412553 4.134851 3.396047 11 C 2.576685 3.184737 3.100376 3.923507 1.925603 12 H 3.342972 3.945903 4.007290 4.921743 2.283235 13 C 2.482353 3.468105 2.870003 3.967817 1.498250 14 H 2.887011 3.739599 3.341280 4.365192 2.118149 15 H 3.409462 4.327677 3.867485 4.968562 2.163351 16 C 2.913439 4.012737 2.508011 3.498680 2.527691 17 H 3.737693 4.825143 3.313654 4.244913 3.174981 18 H 3.668436 4.727757 3.155473 4.025318 3.380857 19 C 2.765970 2.845594 3.451393 3.949526 2.671292 20 C 3.292395 3.739548 2.954327 3.191147 3.589550 21 O 4.162245 4.547808 3.497708 3.403771 4.669240 22 O 3.363892 3.086767 4.318725 4.739996 3.262682 23 O 3.179827 3.226096 3.353259 3.512999 3.548660 6 7 8 9 10 6 H 0.000000 7 C 3.856383 0.000000 8 H 4.943856 1.102865 0.000000 9 C 3.544630 2.519071 3.009997 0.000000 10 H 4.232096 2.646795 2.892289 1.085752 0.000000 11 C 2.378151 3.165768 3.979249 1.406639 2.236659 12 H 2.377877 3.915859 4.753827 2.215050 2.687733 13 C 2.197991 2.518832 3.515837 3.074794 3.242970 14 H 2.540368 3.133389 4.100156 4.158057 4.329935 15 H 2.506181 3.376975 4.270129 3.296913 3.287084 16 C 3.512539 1.482557 2.205098 2.796151 2.629780 17 H 4.082251 2.139431 2.520192 2.591171 2.015852 18 H 4.286813 2.126307 2.554821 3.895302 3.619328 19 C 2.845069 3.997243 4.751527 2.322218 3.361790 20 C 4.342824 3.062860 3.309462 1.468293 2.244872 21 O 5.489204 3.540563 3.416368 2.495809 2.941071 22 O 3.032154 5.045739 5.864238 3.528403 4.545283 23 O 4.003506 3.922480 4.403968 2.348975 3.358724 11 12 13 14 15 11 C 0.000000 12 H 1.100192 0.000000 13 C 2.680471 2.738942 0.000000 14 H 3.702418 3.716252 1.125621 0.000000 15 H 2.779885 2.403579 1.121297 1.805663 0.000000 16 C 3.133363 3.477162 1.523774 2.174150 2.171536 17 H 3.162519 3.352190 2.176910 3.000082 2.297922 18 H 4.242124 4.515343 2.176622 2.300693 2.777856 19 C 1.506413 2.250332 3.884422 4.754262 4.143142 20 C 2.333927 3.325960 4.253086 5.241096 4.658202 21 O 3.545008 4.517018 5.227305 6.171506 5.696186 22 O 2.510320 2.920957 4.626902 5.346487 4.838108 23 O 2.369290 3.326387 4.632413 5.533114 5.040422 16 17 18 19 20 16 C 0.000000 17 H 1.124201 0.000000 18 H 1.126278 1.791720 0.000000 19 C 4.365478 4.540787 5.450947 0.000000 20 C 3.886290 3.840307 4.915111 2.283723 0.000000 21 O 4.590020 4.502734 5.497405 3.405225 1.221667 22 O 5.357011 5.613521 6.400946 1.220873 3.419878 23 O 4.688689 4.821146 5.749037 1.399199 1.425753 21 22 23 21 O 0.000000 22 O 4.446748 0.000000 23 O 2.241506 2.236920 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 0.688304 -0.719236 1.380641 2 1 0 0.060673 -1.204483 2.143444 3 6 0 0.949628 0.663772 1.455459 4 1 0 0.512505 1.249508 2.280435 5 6 0 1.044053 -1.390359 0.201817 6 1 0 0.850695 -2.480034 0.145956 7 6 0 1.623313 1.286796 0.438763 8 1 0 1.673958 2.387953 0.404118 9 6 0 -0.260277 0.644619 -1.105716 10 1 0 0.293462 1.210840 -1.848430 11 6 0 -0.332998 -0.754919 -0.984730 12 1 0 -0.065651 -1.452210 -1.792649 13 6 0 2.295237 -0.953202 -0.496885 14 1 0 3.157094 -1.418817 0.057577 15 1 0 2.322988 -1.356739 -1.542684 16 6 0 2.475164 0.559492 -0.532501 17 1 0 2.271659 0.940442 -1.570428 18 1 0 3.551745 0.815594 -0.323010 19 6 0 -1.575340 -1.029635 -0.178257 20 6 0 -1.345141 1.238383 -0.314261 21 8 0 -1.713647 2.369885 -0.037897 22 8 0 -2.150865 -2.050741 0.163273 23 8 0 -2.135586 0.185067 0.232085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569193 0.8566197 0.6516008 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 468.6168974207 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.001593 0.007897 -0.005001 Ang= 1.09 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) = -0.433444982874E-01 A.U. after 15 cycles NFock= 14 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 0.002812188 0.003760276 0.000663518 2 1 -0.000091091 -0.000291559 0.000579041 3 6 -0.007567051 -0.003454530 -0.001482831 4 1 -0.000188053 -0.000077596 -0.000036273 5 6 -0.009249601 -0.001710923 0.005661763 6 1 0.000544041 -0.000301697 -0.001184132 7 6 0.008892688 -0.003226527 -0.004895515 8 1 0.001216211 -0.000667096 -0.000384235 9 6 -0.001954989 0.003912871 0.004393006 10 1 0.000149262 0.001724761 0.000282176 11 6 0.005400165 0.000382798 -0.004899896 12 1 0.000032927 -0.000229897 0.000809512 13 6 0.001733848 0.002497675 0.000306402 14 1 0.000651159 0.000208962 0.000567505 15 1 -0.000137158 -0.000210694 -0.000738530 16 6 -0.000542498 -0.002071533 0.002080886 17 1 0.000209980 0.000344708 0.001321459 18 1 -0.001457335 -0.000448808 -0.000203622 19 6 -0.000729168 0.001132203 -0.000738776 20 6 -0.001383073 -0.001670055 -0.003425771 21 8 -0.000500726 -0.001940868 -0.000353108 22 8 -0.000029586 0.000023341 -0.000183724 23 8 0.002187864 0.002314187 0.001861143 ------------------------------------------------------------------- Cartesian Forces: Max 0.009249601 RMS 0.002660095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006576399 RMS 0.001104349 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 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 --- -0.04883 -0.00573 0.00566 0.00649 0.00895 Eigenvalues --- 0.01020 0.01490 0.01624 0.01862 0.02120 Eigenvalues --- 0.02336 0.02626 0.02962 0.03013 0.03183 Eigenvalues --- 0.03366 0.03614 0.03692 0.03810 0.03875 Eigenvalues --- 0.04128 0.04500 0.05047 0.05570 0.06048 Eigenvalues --- 0.06287 0.06413 0.06747 0.07146 0.08053 Eigenvalues --- 0.08661 0.09355 0.09829 0.09991 0.10327 Eigenvalues --- 0.11682 0.13033 0.14058 0.15624 0.22007 Eigenvalues --- 0.25202 0.27637 0.31093 0.33354 0.34367 Eigenvalues --- 0.34919 0.37862 0.38979 0.39515 0.39797 Eigenvalues --- 0.39964 0.40220 0.40655 0.40749 0.42319 Eigenvalues --- 0.43063 0.44335 0.44691 0.46403 0.58633 Eigenvalues --- 0.63278 0.94430 0.95708 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D60 D72 1 0.65789 0.40586 0.19098 0.18487 -0.17754 D73 D10 D7 D54 A21 1 -0.17580 -0.11231 -0.10797 0.09771 -0.09492 RFO step: Lambda0=4.947417616D-05 Lambda=-1.17163410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.03199192 RMS(Int)= 0.00421262 Iteration 2 RMS(Cart)= 0.00670618 RMS(Int)= 0.00030315 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00030306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07977 -0.00023 0.00000 -0.00040 -0.00040 2.07937 R2 2.66351 -0.00422 0.00000 -0.00931 -0.00878 2.65472 R3 2.65006 -0.00098 0.00000 -0.01145 -0.01128 2.63878 R4 2.08277 0.00006 0.00000 -0.00068 -0.00068 2.08210 R5 2.58808 0.00515 0.00000 0.02558 0.02592 2.61401 R6 2.09402 0.00039 0.00000 -0.00391 -0.00391 2.09011 R7 3.63886 0.00658 0.00000 0.10354 0.10361 3.74247 R8 2.83128 0.00121 0.00000 0.00020 0.00033 2.83161 R9 2.08411 -0.00025 0.00000 -0.00112 -0.00112 2.08300 R10 4.76036 -0.00378 0.00000 -0.25679 -0.25726 4.50310 R11 2.80163 0.00107 0.00000 0.00721 0.00724 2.80887 R12 2.05177 0.00075 0.00000 0.00124 0.00124 2.05302 R13 2.65816 0.00122 0.00000 0.00084 0.00034 2.65851 R14 2.77467 0.00111 0.00000 0.01185 0.01189 2.78656 R15 2.07906 0.00042 0.00000 -0.00398 -0.00398 2.07509 R16 2.84671 0.00093 0.00000 -0.00616 -0.00608 2.84062 R17 2.12712 -0.00005 0.00000 0.00043 0.00043 2.12754 R18 2.11894 -0.00002 0.00000 0.00065 0.00065 2.11960 R19 2.87952 -0.00208 0.00000 -0.01258 -0.01243 2.86709 R20 2.12443 0.00005 0.00000 0.00023 0.00023 2.12467 R21 2.12836 -0.00008 0.00000 -0.00016 -0.00016 2.12819 R22 2.30712 0.00009 0.00000 -0.00085 -0.00085 2.30626 R23 2.64410 -0.00054 0.00000 0.00407 0.00394 2.64804 R24 2.30862 -0.00179 0.00000 -0.00085 -0.00085 2.30777 R25 2.69428 -0.00374 0.00000 -0.02028 -0.02044 2.67385 A1 2.09621 -0.00021 0.00000 0.00443 0.00433 2.10054 A2 2.11331 -0.00048 0.00000 -0.00029 -0.00044 2.11287 A3 2.05689 0.00070 0.00000 -0.00553 -0.00529 2.05159 A4 2.08021 0.00021 0.00000 0.00717 0.00691 2.08712 A5 2.09228 -0.00074 0.00000 -0.00736 -0.00704 2.08524 A6 2.10481 0.00050 0.00000 -0.00184 -0.00208 2.10273 A7 2.05864 -0.00027 0.00000 0.01755 0.01756 2.07620 A8 1.75040 -0.00013 0.00000 -0.01205 -0.01187 1.73852 A9 2.05355 0.00053 0.00000 0.00957 0.00853 2.06208 A10 1.74026 0.00064 0.00000 0.00056 0.00022 1.74049 A11 1.99230 0.00022 0.00000 0.00332 0.00288 1.99518 A12 1.78601 -0.00130 0.00000 -0.03785 -0.03742 1.74859 A13 2.09453 0.00021 0.00000 0.00254 0.00318 2.09771 A14 1.54216 0.00127 0.00000 0.04634 0.04682 1.58899 A15 2.14815 -0.00023 0.00000 -0.00529 -0.00731 2.14084 A16 1.84378 -0.00177 0.00000 -0.05294 -0.05330 1.79049 A17 2.02957 -0.00014 0.00000 -0.00315 -0.00261 2.02696 A18 1.47355 0.00137 0.00000 0.03889 0.03934 1.51289 A19 1.47577 -0.00088 0.00000 0.00519 0.00541 1.48118 A20 1.81271 -0.00020 0.00000 0.03010 0.02953 1.84224 A21 1.68997 0.00180 0.00000 0.00200 0.00214 1.69211 A22 2.21940 0.00098 0.00000 0.00330 0.00276 2.22216 A23 2.13490 -0.00004 0.00000 -0.00670 -0.00694 2.12796 A24 1.89419 -0.00107 0.00000 -0.00720 -0.00719 1.88701 A25 1.92235 -0.00045 0.00000 -0.01541 -0.01568 1.90667 A26 1.64043 -0.00031 0.00000 -0.01645 -0.01622 1.62421 A27 1.77185 0.00075 0.00000 -0.00642 -0.00621 1.76564 A28 2.15900 0.00039 0.00000 0.01404 0.01375 2.17275 A29 1.84432 -0.00059 0.00000 0.00279 0.00268 1.84700 A30 2.06913 0.00029 0.00000 0.00949 0.00906 2.07818 A31 1.86398 -0.00027 0.00000 -0.00213 -0.00218 1.86180 A32 1.92902 0.00004 0.00000 -0.00435 -0.00451 1.92451 A33 1.98140 0.00049 0.00000 0.00592 0.00623 1.98764 A34 1.86670 0.00009 0.00000 -0.00061 -0.00058 1.86612 A35 1.90895 -0.00010 0.00000 -0.00073 -0.00102 1.90793 A36 1.90980 -0.00027 0.00000 0.00148 0.00159 1.91139 A37 1.98652 -0.00082 0.00000 -0.00870 -0.00871 1.97781 A38 1.91198 -0.00010 0.00000 0.00118 0.00122 1.91320 A39 1.89212 0.00078 0.00000 0.00296 0.00293 1.89505 A40 1.91410 0.00069 0.00000 0.00294 0.00306 1.91716 A41 1.91161 -0.00041 0.00000 0.00370 0.00358 1.91519 A42 1.84181 -0.00009 0.00000 -0.00155 -0.00156 1.84025 A43 2.33374 0.00014 0.00000 0.00572 0.00567 2.33942 A44 1.90594 0.00007 0.00000 0.00011 0.00018 1.90612 A45 2.04350 -0.00021 0.00000 -0.00583 -0.00588 2.03763 A46 2.37367 0.00050 0.00000 -0.00516 -0.00518 2.36849 A47 1.89381 0.00115 0.00000 0.00480 0.00483 1.89864 A48 2.01566 -0.00165 0.00000 0.00036 0.00035 2.01601 A49 1.88283 0.00049 0.00000 0.00115 0.00096 1.88379 D1 -0.00759 0.00033 0.00000 0.00841 0.00833 0.00074 D2 -3.03354 0.00056 0.00000 0.02848 0.02836 -3.00518 D3 2.94033 0.00039 0.00000 0.00044 0.00042 2.94076 D4 -0.08561 0.00063 0.00000 0.02051 0.02046 -0.06516 D5 -0.20845 0.00072 0.00000 0.04572 0.04588 -0.16257 D6 1.65698 0.00131 0.00000 0.04520 0.04489 1.70187 D7 -2.70827 -0.00011 0.00000 -0.00377 -0.00381 -2.71208 D8 3.12880 0.00062 0.00000 0.05323 0.05329 -3.10109 D9 -1.28895 0.00121 0.00000 0.05271 0.05230 -1.23665 D10 0.62898 -0.00021 0.00000 0.00374 0.00360 0.63259 D11 2.95208 -0.00007 0.00000 -0.01632 -0.01613 2.93595 D12 1.08190 0.00121 0.00000 0.01734 0.01738 1.09928 D13 -0.35390 -0.00130 0.00000 -0.06057 -0.06048 -0.41439 D14 -0.07222 0.00019 0.00000 0.00344 0.00349 -0.06873 D15 -1.94239 0.00146 0.00000 0.03710 0.03700 -1.90540 D16 2.90499 -0.00105 0.00000 -0.04080 -0.04087 2.86412 D17 1.05918 -0.00018 0.00000 -0.00819 -0.00823 1.05095 D18 -2.98698 -0.00008 0.00000 -0.00671 -0.00664 -2.99361 D19 -0.88890 0.00029 0.00000 -0.00267 -0.00277 -0.89167 D20 -3.11294 -0.00031 0.00000 0.00691 0.00682 -3.10612 D21 -0.87591 -0.00021 0.00000 0.00839 0.00841 -0.86749 D22 1.22217 0.00016 0.00000 0.01243 0.01228 1.23445 D23 -1.06157 -0.00026 0.00000 -0.00097 -0.00111 -1.06268 D24 1.17546 -0.00016 0.00000 0.00051 0.00048 1.17595 D25 -3.00964 0.00021 0.00000 0.00455 0.00435 -3.00530 D26 1.38572 0.00005 0.00000 0.00855 0.00859 1.39431 D27 -2.87300 0.00002 0.00000 0.00437 0.00437 -2.86864 D28 -0.71953 0.00007 0.00000 0.00732 0.00756 -0.71197 D29 -1.13774 -0.00057 0.00000 -0.04410 -0.04402 -1.18176 D30 0.88672 -0.00060 0.00000 -0.04829 -0.04824 0.83848 D31 3.04019 -0.00055 0.00000 -0.04534 -0.04504 2.99515 D32 -2.99986 -0.00070 0.00000 -0.02576 -0.02555 -3.02541 D33 -0.97540 -0.00073 0.00000 -0.02995 -0.02977 -1.00517 D34 1.17807 -0.00068 0.00000 -0.02699 -0.02657 1.15150 D35 3.08016 -0.00033 0.00000 0.00151 0.00070 3.08086 D36 -0.98686 0.00046 0.00000 0.00815 0.00742 -0.97944 D37 0.95135 -0.00016 0.00000 0.00790 0.00731 0.95866 D38 0.97239 -0.00070 0.00000 -0.00841 -0.00847 0.96392 D39 -3.09464 0.00009 0.00000 -0.00177 -0.00175 -3.09639 D40 -1.15643 -0.00053 0.00000 -0.00201 -0.00185 -1.15828 D41 -1.04817 -0.00087 0.00000 -0.01398 -0.01338 -1.06155 D42 1.16800 -0.00008 0.00000 -0.00733 -0.00667 1.16133 D43 3.10621 -0.00070 0.00000 -0.00758 -0.00677 3.09943 D44 0.22359 0.00116 0.00000 0.07189 0.07165 0.29524 D45 2.37340 0.00140 0.00000 0.07042 0.07037 2.44377 D46 -1.90819 0.00167 0.00000 0.07082 0.07077 -1.83743 D47 -3.07672 0.00000 0.00000 0.02968 0.02949 -3.04723 D48 -0.92692 0.00024 0.00000 0.02821 0.02822 -0.89870 D49 1.07468 0.00051 0.00000 0.02861 0.02861 1.10329 D50 -1.24917 -0.00131 0.00000 -0.01061 -0.01087 -1.26003 D51 0.90064 -0.00107 0.00000 -0.01208 -0.01214 0.88849 D52 2.90223 -0.00080 0.00000 -0.01168 -0.01175 2.89048 D53 -0.03654 0.00057 0.00000 0.00591 0.00571 -0.03084 D54 -1.94758 0.00113 0.00000 0.03232 0.03240 -1.91518 D55 1.86403 0.00096 0.00000 -0.00660 -0.00667 1.85736 D56 1.59869 -0.00043 0.00000 0.03693 0.03677 1.63546 D57 -0.31234 0.00013 0.00000 0.06334 0.06346 -0.24888 D58 -2.78392 -0.00005 0.00000 0.02442 0.02440 -2.75952 D59 -1.82081 -0.00099 0.00000 -0.00590 -0.00595 -1.82676 D60 2.55134 -0.00043 0.00000 0.02052 0.02074 2.57208 D61 0.07976 -0.00060 0.00000 -0.01840 -0.01832 0.06144 D62 1.22344 0.00008 0.00000 -0.01708 -0.01674 1.20670 D63 -1.92911 0.00015 0.00000 -0.01697 -0.01649 -1.94560 D64 -0.31002 0.00000 0.00000 -0.02387 -0.02380 -0.33382 D65 2.82062 0.00008 0.00000 -0.02375 -0.02355 2.79707 D66 3.09327 0.00032 0.00000 0.01453 0.01428 3.10755 D67 -0.05928 0.00039 0.00000 0.01465 0.01453 -0.04475 D68 -1.21114 -0.00022 0.00000 -0.00944 -0.00961 -1.22075 D69 1.93132 0.00010 0.00000 -0.00253 -0.00267 1.92865 D70 3.06539 0.00018 0.00000 0.00907 0.00914 3.07453 D71 -0.07533 0.00050 0.00000 0.01599 0.01607 -0.05926 D72 0.55258 -0.00005 0.00000 -0.02970 -0.02971 0.52287 D73 -2.58814 0.00027 0.00000 -0.02279 -0.02278 -2.61092 D74 0.29145 -0.00101 0.00000 -0.04752 -0.04745 0.24400 D75 -1.85719 -0.00082 0.00000 -0.04508 -0.04515 -1.90234 D76 2.41245 -0.00087 0.00000 -0.04696 -0.04703 2.36542 D77 -1.78825 -0.00092 0.00000 -0.04813 -0.04800 -1.83625 D78 2.34630 -0.00072 0.00000 -0.04570 -0.04570 2.30059 D79 0.33275 -0.00078 0.00000 -0.04757 -0.04758 0.28517 D80 2.45541 -0.00081 0.00000 -0.04782 -0.04763 2.40777 D81 0.30676 -0.00062 0.00000 -0.04539 -0.04533 0.26143 D82 -1.70678 -0.00067 0.00000 -0.04726 -0.04721 -1.75400 D83 0.03932 -0.00024 0.00000 -0.00728 -0.00738 0.03194 D84 -3.10156 0.00002 0.00000 -0.00167 -0.00181 -3.10337 D85 0.01031 -0.00006 0.00000 -0.00395 -0.00385 0.00647 D86 -3.13971 0.00001 0.00000 -0.00390 -0.00370 3.13978 Item Value Threshold Converged? Maximum Force 0.006576 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.207788 0.001800 NO RMS Displacement 0.036592 0.001200 NO Predicted change in Energy=-4.001266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141510 0.901632 1.050725 2 1 0 -2.993554 0.678062 0.391315 3 6 0 -1.768449 2.232494 1.302018 4 1 0 -2.335222 3.053757 0.834839 5 6 0 -1.260543 -0.103403 1.455303 6 1 0 -1.512719 -1.157401 1.234365 7 6 0 -0.601832 2.492462 1.998342 8 1 0 -0.195385 3.516362 2.036244 9 6 0 0.701237 1.479769 0.279373 10 1 0 1.553513 1.790495 0.877171 11 6 0 0.189514 0.177189 0.135944 12 1 0 0.720055 -0.735924 0.436856 13 6 0 -0.500014 0.094663 2.731092 14 1 0 -1.204175 -0.164431 3.570472 15 1 0 0.356479 -0.627249 2.788906 16 6 0 0.014759 1.508464 2.926198 17 1 0 1.132698 1.527325 2.808033 18 1 0 -0.180553 1.841626 3.984103 19 6 0 -0.585566 0.180763 -1.152012 20 6 0 0.191596 2.298089 -0.836430 21 8 0 0.288966 3.466095 -1.179442 22 8 0 -1.177523 -0.676064 -1.788303 23 8 0 -0.581627 1.475079 -1.688974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100356 0.000000 3 C 1.404820 2.178652 0.000000 4 H 2.171583 2.504804 1.101799 0.000000 5 C 1.396381 2.178551 2.395387 3.392281 0.000000 6 H 2.160722 2.504502 3.400201 4.309290 1.106037 7 C 2.408179 3.405131 1.383273 2.161812 2.732637 8 H 3.405212 4.311785 2.159151 2.497255 3.817690 9 C 3.001740 3.782426 2.777003 3.464977 2.781695 10 H 3.804392 4.706313 3.378060 4.088996 3.440930 11 C 2.606783 3.232338 3.068815 3.890680 1.980431 12 H 3.353652 3.973955 3.968963 4.884136 2.315186 13 C 2.483815 3.468810 2.867315 3.964845 1.498423 14 H 2.892094 3.744157 3.348065 4.372607 2.116800 15 H 3.405687 4.321458 3.860607 4.961194 2.160480 16 C 2.921496 4.020590 2.518334 3.504871 2.527458 17 H 3.768297 4.856720 3.343949 4.271997 3.196366 18 H 3.651527 4.709032 3.141300 4.003714 3.368137 19 C 2.791534 2.903027 3.410436 3.906784 2.708216 20 C 3.309809 3.778496 2.901558 3.122336 3.623246 21 O 4.178198 4.584250 3.451431 3.333724 4.699381 22 O 3.387990 3.143622 4.284739 4.704541 3.294816 23 O 3.204376 3.283326 3.305791 3.454989 3.583156 6 7 8 9 10 6 H 0.000000 7 C 3.838603 0.000000 8 H 4.921630 1.102274 0.000000 9 C 3.573272 2.382938 2.835179 0.000000 10 H 4.268426 2.528892 2.716747 1.086411 0.000000 11 C 2.425955 3.074938 3.861265 1.406821 2.238899 12 H 2.408100 3.822054 4.634437 2.221362 2.696538 13 C 2.198506 2.509328 3.504802 3.061445 3.244972 14 H 2.557066 3.145392 4.113363 4.143105 4.322088 15 H 2.488285 3.357968 4.247419 3.294866 3.306525 16 C 3.507467 1.486390 2.206317 2.734550 2.577949 17 H 4.084412 2.143754 2.513111 2.565647 1.993633 18 H 4.281342 2.131739 2.568874 3.825378 3.558458 19 C 2.888786 3.907550 4.630706 2.322098 3.359238 20 C 4.374162 2.950126 3.144233 1.474584 2.246975 21 O 5.518084 3.440900 3.252347 2.498720 2.938771 22 O 3.079052 4.970881 5.759183 3.528829 4.543921 23 O 4.042621 3.825150 4.265357 2.349500 3.353119 11 12 13 14 15 11 C 0.000000 12 H 1.098088 0.000000 13 C 2.686457 2.727996 0.000000 14 H 3.722238 3.721400 1.125847 0.000000 15 H 2.777266 2.382465 1.121642 1.805737 0.000000 16 C 3.096506 3.425134 1.517198 2.167825 2.167231 17 H 3.138873 3.303793 2.173520 2.984012 2.290212 18 H 4.208994 4.476362 2.173470 2.289795 2.795039 19 C 1.503194 2.251547 3.885000 4.775320 4.131727 20 C 2.333181 3.332530 4.249779 5.237649 4.661315 21 O 3.543591 4.522745 5.223152 6.162133 5.701563 22 O 2.509892 2.925016 4.634433 5.383210 4.827669 23 O 2.368438 3.331975 4.631326 5.544125 5.035001 16 17 18 19 20 16 C 0.000000 17 H 1.124325 0.000000 18 H 1.126191 1.790685 0.000000 19 C 4.330702 4.521904 5.413148 0.000000 20 C 3.848656 3.842116 4.856376 2.277420 0.000000 21 O 4.556731 4.513388 5.433373 3.399848 1.221220 22 O 5.331062 5.596280 6.376000 1.220423 3.409712 23 O 4.653665 4.812973 5.699036 1.401284 1.414939 21 22 23 21 O 0.000000 22 O 4.436078 0.000000 23 O 2.231973 2.234362 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 0.715358 -0.733762 1.401599 2 1 0 0.115158 -1.247736 2.167349 3 6 0 0.892703 0.658786 1.455227 4 1 0 0.427127 1.235422 2.270513 5 6 0 1.107625 -1.390221 0.233237 6 1 0 0.942820 -2.480788 0.150647 7 6 0 1.510256 1.307380 0.400998 8 1 0 1.484787 2.407415 0.335553 9 6 0 -0.239829 0.658365 -1.080344 10 1 0 0.295495 1.251694 -1.816331 11 6 0 -0.302716 -0.744644 -0.998135 12 1 0 0.002657 -1.428852 -1.800883 13 6 0 2.328965 -0.895043 -0.479784 14 1 0 3.216841 -1.314125 0.071195 15 1 0 2.365660 -1.309653 -1.521337 16 6 0 2.438890 0.617262 -0.532131 17 1 0 2.256120 0.977147 -1.581505 18 1 0 3.492451 0.930631 -0.286950 19 6 0 -1.543227 -1.053756 -0.207456 20 6 0 -1.355628 1.214321 -0.292751 21 8 0 -1.748980 2.333737 -0.003686 22 8 0 -2.110579 -2.086072 0.111711 23 8 0 -2.129628 0.145674 0.218099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595830 0.8670161 0.6573348 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 469.5186862532 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.004673 0.003117 -0.011717 Ang= -1.49 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) = -0.465633517200E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.001006861 0.007771544 -0.001363176 2 1 -0.000464759 0.000007303 0.000736503 3 6 -0.000923091 -0.001111414 0.003296413 4 1 0.000005100 -0.000069630 0.000430953 5 6 -0.002953229 -0.005530130 0.007660863 6 1 0.000280625 -0.000138943 -0.001587111 7 6 0.003322796 -0.005548153 -0.008613390 8 1 0.000267298 -0.000552716 -0.000658594 9 6 -0.003180500 0.005896805 0.004451048 10 1 0.001661413 0.001127511 -0.000821702 11 6 0.003427101 -0.000411816 -0.004862246 12 1 -0.000065205 -0.000078407 0.000639273 13 6 -0.000324315 -0.002692049 0.000077457 14 1 0.000523333 -0.000099333 0.000661702 15 1 -0.000152352 -0.000432818 -0.000510338 16 6 -0.001304865 0.002679657 0.001392250 17 1 0.000145427 0.000298245 0.001775513 18 1 -0.001664968 -0.000228215 -0.000341462 19 6 -0.000210297 -0.001217785 0.000027608 20 6 0.001309197 0.000677651 -0.001170940 21 8 0.000357171 0.000380492 0.000047525 22 8 -0.000340325 -0.000441380 -0.000136793 23 8 -0.000722414 -0.000286417 -0.001131358 ------------------------------------------------------------------- Cartesian Forces: Max 0.008613390 RMS 0.002505423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005262748 RMS 0.001016358 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 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 --- -0.04875 -0.00124 0.00612 0.00649 0.00906 Eigenvalues --- 0.01024 0.01517 0.01623 0.01858 0.02119 Eigenvalues --- 0.02375 0.02652 0.02983 0.03056 0.03236 Eigenvalues --- 0.03367 0.03613 0.03693 0.03842 0.03876 Eigenvalues --- 0.04120 0.04508 0.05088 0.05604 0.06043 Eigenvalues --- 0.06295 0.06429 0.06774 0.07162 0.08068 Eigenvalues --- 0.08626 0.09394 0.09800 0.09965 0.10358 Eigenvalues --- 0.11657 0.13054 0.14062 0.15677 0.22143 Eigenvalues --- 0.25449 0.27647 0.31071 0.33334 0.34380 Eigenvalues --- 0.34925 0.37942 0.39006 0.39523 0.39797 Eigenvalues --- 0.39964 0.40224 0.40662 0.40747 0.42327 Eigenvalues --- 0.43160 0.44411 0.44707 0.46401 0.58691 Eigenvalues --- 0.63368 0.94439 0.95741 Eigenvectors required to have negative eigenvalues: R7 R10 D57 D60 D72 1 0.65491 0.40900 0.19099 0.18614 -0.17728 D73 D10 D7 D54 A21 1 -0.17536 -0.11302 -0.10957 0.09919 -0.09510 RFO step: Lambda0=1.280279325D-05 Lambda=-8.54706908D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.03941138 RMS(Int)= 0.00278527 Iteration 2 RMS(Cart)= 0.00421902 RMS(Int)= 0.00054552 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00054551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07937 -0.00008 0.00000 -0.00097 -0.00097 2.07841 R2 2.65472 -0.00368 0.00000 -0.01272 -0.01223 2.64249 R3 2.63878 0.00373 0.00000 0.00730 0.00767 2.64645 R4 2.08210 -0.00024 0.00000 -0.00026 -0.00026 2.08184 R5 2.61401 -0.00271 0.00000 -0.00128 -0.00119 2.61282 R6 2.09011 0.00039 0.00000 -0.00488 -0.00488 2.08522 R7 3.74247 0.00526 0.00000 0.12444 0.12439 3.86687 R8 2.83161 -0.00024 0.00000 -0.00882 -0.00892 2.82269 R9 2.08300 -0.00044 0.00000 -0.00053 -0.00053 2.08247 R10 4.50310 -0.00266 0.00000 -0.23402 -0.23463 4.26847 R11 2.80887 0.00046 0.00000 0.00680 0.00739 2.81626 R12 2.05302 0.00117 0.00000 0.00411 0.00411 2.05713 R13 2.65851 0.00324 0.00000 0.00238 0.00144 2.65994 R14 2.78656 0.00105 0.00000 0.01277 0.01288 2.79944 R15 2.07509 0.00021 0.00000 -0.00428 -0.00428 2.07080 R16 2.84062 0.00059 0.00000 -0.01070 -0.01074 2.82989 R17 2.12754 0.00019 0.00000 0.00018 0.00018 2.12772 R18 2.11960 0.00014 0.00000 -0.00026 -0.00026 2.11934 R19 2.86709 0.00201 0.00000 0.01534 0.01592 2.88301 R20 2.12467 -0.00004 0.00000 -0.00082 -0.00082 2.12385 R21 2.12819 -0.00010 0.00000 -0.00086 -0.00086 2.12733 R22 2.30626 0.00055 0.00000 0.00050 0.00050 2.30677 R23 2.64804 0.00107 0.00000 0.00589 0.00575 2.65380 R24 2.30777 0.00038 0.00000 -0.00063 -0.00063 2.30714 R25 2.67385 0.00172 0.00000 0.00235 0.00230 2.67614 A1 2.10054 -0.00043 0.00000 0.00219 0.00195 2.10248 A2 2.11287 0.00006 0.00000 0.00310 0.00288 2.11575 A3 2.05159 0.00042 0.00000 -0.00493 -0.00443 2.04716 A4 2.08712 -0.00014 0.00000 0.00380 0.00368 2.09081 A5 2.08524 0.00061 0.00000 -0.00210 -0.00197 2.08328 A6 2.10273 -0.00048 0.00000 -0.00378 -0.00394 2.09879 A7 2.07620 0.00078 0.00000 0.00602 0.00549 2.08169 A8 1.73852 -0.00179 0.00000 -0.03470 -0.03399 1.70453 A9 2.06208 -0.00059 0.00000 0.00447 0.00316 2.06524 A10 1.74049 0.00016 0.00000 -0.00694 -0.00734 1.73315 A11 1.99518 0.00000 0.00000 0.01803 0.01831 2.01350 A12 1.74859 0.00137 0.00000 -0.00769 -0.00769 1.74090 A13 2.09771 -0.00041 0.00000 -0.01290 -0.01253 2.08518 A14 1.58899 0.00106 0.00000 0.03937 0.04040 1.62939 A15 2.14084 -0.00007 0.00000 -0.01642 -0.01991 2.12094 A16 1.79049 -0.00170 0.00000 -0.06417 -0.06515 1.72534 A17 2.02696 0.00014 0.00000 0.01833 0.01964 2.04661 A18 1.51289 0.00225 0.00000 0.07575 0.07666 1.58955 A19 1.48118 0.00042 0.00000 0.03642 0.03675 1.51793 A20 1.84224 -0.00052 0.00000 0.01270 0.01169 1.85394 A21 1.69211 0.00096 0.00000 0.01160 0.01237 1.70448 A22 2.22216 0.00034 0.00000 -0.00767 -0.00867 2.21349 A23 2.12796 -0.00039 0.00000 -0.00315 -0.00421 2.12375 A24 1.88701 -0.00023 0.00000 -0.00959 -0.00978 1.87723 A25 1.90667 -0.00050 0.00000 -0.00174 -0.00227 1.90440 A26 1.62421 -0.00044 0.00000 -0.02641 -0.02585 1.59836 A27 1.76564 0.00071 0.00000 -0.01659 -0.01658 1.74906 A28 2.17275 0.00054 0.00000 0.01273 0.01210 2.18484 A29 1.84700 -0.00006 0.00000 0.01103 0.01135 1.85835 A30 2.07818 -0.00030 0.00000 0.00474 0.00395 2.08213 A31 1.86180 0.00030 0.00000 0.00251 0.00260 1.86440 A32 1.92451 0.00060 0.00000 0.00543 0.00548 1.92999 A33 1.98764 -0.00147 0.00000 -0.00862 -0.00888 1.97875 A34 1.86612 -0.00033 0.00000 -0.00183 -0.00188 1.86424 A35 1.90793 0.00041 0.00000 0.00058 0.00034 1.90827 A36 1.91139 0.00055 0.00000 0.00223 0.00263 1.91401 A37 1.97781 0.00040 0.00000 -0.00109 -0.00088 1.97693 A38 1.91320 0.00001 0.00000 0.00797 0.00791 1.92112 A39 1.89505 -0.00006 0.00000 -0.00321 -0.00329 1.89176 A40 1.91716 -0.00008 0.00000 -0.00484 -0.00471 1.91246 A41 1.91519 -0.00034 0.00000 -0.00133 -0.00161 1.91358 A42 1.84025 0.00005 0.00000 0.00282 0.00285 1.84310 A43 2.33942 -0.00020 0.00000 0.00346 0.00352 2.34294 A44 1.90612 0.00011 0.00000 -0.00154 -0.00168 1.90444 A45 2.03763 0.00008 0.00000 -0.00198 -0.00192 2.03570 A46 2.36849 -0.00027 0.00000 -0.00696 -0.00700 2.36149 A47 1.89864 -0.00018 0.00000 0.00172 0.00179 1.90044 A48 2.01601 0.00046 0.00000 0.00528 0.00524 2.02125 A49 1.88379 0.00040 0.00000 -0.00056 -0.00078 1.88301 D1 0.00074 0.00026 0.00000 0.01060 0.01063 0.01137 D2 -3.00518 0.00043 0.00000 0.02830 0.02838 -2.97680 D3 2.94076 0.00055 0.00000 0.01289 0.01313 2.95388 D4 -0.06516 0.00072 0.00000 0.03060 0.03088 -0.03428 D5 -0.16257 0.00110 0.00000 0.07298 0.07303 -0.08954 D6 1.70187 0.00043 0.00000 0.04493 0.04487 1.74674 D7 -2.71208 0.00075 0.00000 0.01612 0.01628 -2.69580 D8 -3.10109 0.00087 0.00000 0.07079 0.07064 -3.03045 D9 -1.23665 0.00020 0.00000 0.04274 0.04248 -1.19417 D10 0.63259 0.00052 0.00000 0.01393 0.01389 0.64647 D11 2.93595 0.00008 0.00000 -0.02450 -0.02489 2.91106 D12 1.09928 0.00149 0.00000 0.02896 0.02915 1.12843 D13 -0.41439 -0.00185 0.00000 -0.08657 -0.08602 -0.50041 D14 -0.06873 0.00022 0.00000 -0.00724 -0.00766 -0.07639 D15 -1.90540 0.00164 0.00000 0.04622 0.04637 -1.85902 D16 2.86412 -0.00171 0.00000 -0.06931 -0.06879 2.79533 D17 1.05095 -0.00104 0.00000 -0.01867 -0.01843 1.03251 D18 -2.99361 -0.00082 0.00000 -0.01794 -0.01805 -3.01166 D19 -0.89167 -0.00112 0.00000 -0.02287 -0.02285 -0.91452 D20 -3.10612 -0.00071 0.00000 -0.02506 -0.02460 -3.13072 D21 -0.86749 -0.00049 0.00000 -0.02433 -0.02421 -0.89171 D22 1.23445 -0.00079 0.00000 -0.02925 -0.02902 1.20543 D23 -1.06268 -0.00027 0.00000 -0.01023 -0.00956 -1.07224 D24 1.17595 -0.00005 0.00000 -0.00951 -0.00917 1.16677 D25 -3.00530 -0.00035 0.00000 -0.01443 -0.01398 -3.01927 D26 1.39431 0.00034 0.00000 0.00298 0.00291 1.39722 D27 -2.86864 0.00042 0.00000 0.00498 0.00496 -2.86368 D28 -0.71197 0.00052 0.00000 0.00578 0.00610 -0.70586 D29 -1.18176 -0.00026 0.00000 -0.04762 -0.04769 -1.22945 D30 0.83848 -0.00018 0.00000 -0.04562 -0.04564 0.79283 D31 2.99515 -0.00008 0.00000 -0.04482 -0.04450 2.95065 D32 -3.02541 -0.00115 0.00000 -0.04135 -0.04090 -3.06631 D33 -1.00517 -0.00107 0.00000 -0.03934 -0.03885 -1.04403 D34 1.15150 -0.00097 0.00000 -0.03854 -0.03771 1.11379 D35 3.08086 -0.00076 0.00000 -0.01502 -0.01613 3.06474 D36 -0.97944 -0.00034 0.00000 -0.01150 -0.01255 -0.99199 D37 0.95866 -0.00037 0.00000 -0.01469 -0.01574 0.94292 D38 0.96392 -0.00035 0.00000 -0.00229 -0.00276 0.96116 D39 -3.09639 0.00007 0.00000 0.00123 0.00082 -3.09557 D40 -1.15828 0.00003 0.00000 -0.00197 -0.00237 -1.16065 D41 -1.06155 -0.00092 0.00000 -0.03490 -0.03351 -1.09506 D42 1.16133 -0.00050 0.00000 -0.03139 -0.02993 1.13140 D43 3.09943 -0.00054 0.00000 -0.03458 -0.03312 3.06631 D44 0.29524 0.00188 0.00000 0.09753 0.09702 0.39226 D45 2.44377 0.00207 0.00000 0.09642 0.09620 2.53997 D46 -1.83743 0.00210 0.00000 0.10227 0.10202 -1.73541 D47 -3.04723 -0.00004 0.00000 0.03451 0.03371 -3.01352 D48 -0.89870 0.00015 0.00000 0.03340 0.03289 -0.86581 D49 1.10329 0.00018 0.00000 0.03926 0.03871 1.14200 D50 -1.26003 -0.00082 0.00000 0.00094 0.00120 -1.25883 D51 0.88849 -0.00063 0.00000 -0.00017 0.00038 0.88888 D52 2.89048 -0.00061 0.00000 0.00568 0.00620 2.89668 D53 -0.03084 -0.00041 0.00000 0.01329 0.01378 -0.01706 D54 -1.91518 0.00028 0.00000 0.04286 0.04355 -1.87163 D55 1.85736 0.00016 0.00000 -0.00122 -0.00082 1.85654 D56 1.63546 -0.00015 0.00000 0.06821 0.06794 1.70340 D57 -0.24888 0.00054 0.00000 0.09778 0.09770 -0.15118 D58 -2.75952 0.00042 0.00000 0.05371 0.05333 -2.70619 D59 -1.82676 -0.00119 0.00000 -0.00123 -0.00104 -1.82780 D60 2.57208 -0.00050 0.00000 0.02834 0.02873 2.60081 D61 0.06144 -0.00062 0.00000 -0.01574 -0.01564 0.04579 D62 1.20670 0.00054 0.00000 -0.00604 -0.00543 1.20127 D63 -1.94560 0.00075 0.00000 -0.00056 0.00013 -1.94547 D64 -0.33382 -0.00052 0.00000 -0.05598 -0.05606 -0.38987 D65 2.79707 -0.00030 0.00000 -0.05050 -0.05050 2.74657 D66 3.10755 0.00030 0.00000 0.00986 0.00954 3.11708 D67 -0.04475 0.00051 0.00000 0.01534 0.01509 -0.02966 D68 -1.22075 0.00003 0.00000 -0.00267 -0.00310 -1.22385 D69 1.92865 0.00027 0.00000 0.00660 0.00609 1.93474 D70 3.07453 0.00031 0.00000 0.00207 0.00223 3.07675 D71 -0.05926 0.00056 0.00000 0.01134 0.01141 -0.04785 D72 0.52287 -0.00016 0.00000 -0.04241 -0.04232 0.48055 D73 -2.61092 0.00009 0.00000 -0.03314 -0.03314 -2.64405 D74 0.24400 -0.00074 0.00000 -0.05668 -0.05668 0.18732 D75 -1.90234 -0.00098 0.00000 -0.06264 -0.06282 -1.96516 D76 2.36542 -0.00080 0.00000 -0.06252 -0.06267 2.30275 D77 -1.83625 -0.00046 0.00000 -0.05469 -0.05449 -1.89073 D78 2.30059 -0.00069 0.00000 -0.06064 -0.06063 2.23997 D79 0.28517 -0.00051 0.00000 -0.06053 -0.06048 0.22469 D80 2.40777 -0.00061 0.00000 -0.05409 -0.05392 2.35385 D81 0.26143 -0.00084 0.00000 -0.06005 -0.06006 0.20137 D82 -1.75400 -0.00066 0.00000 -0.05993 -0.05991 -1.81391 D83 0.03194 -0.00023 0.00000 -0.00242 -0.00254 0.02940 D84 -3.10337 -0.00003 0.00000 0.00502 0.00480 -3.09857 D85 0.00647 -0.00013 0.00000 -0.00744 -0.00727 -0.00081 D86 3.13978 0.00003 0.00000 -0.00328 -0.00301 3.13677 Item Value Threshold Converged? Maximum Force 0.005263 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.217120 0.001800 NO RMS Displacement 0.040881 0.001200 NO Predicted change in Energy=-4.036237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147437 0.894927 1.065293 2 1 0 -3.011616 0.679900 0.419834 3 6 0 -1.739001 2.213768 1.287123 4 1 0 -2.292901 3.044129 0.820908 5 6 0 -1.283339 -0.124140 1.484895 6 1 0 -1.521600 -1.171570 1.232445 7 6 0 -0.541794 2.452658 1.936221 8 1 0 -0.109845 3.466361 1.921349 9 6 0 0.690692 1.525309 0.286045 10 1 0 1.570283 1.836922 0.846614 11 6 0 0.212275 0.210859 0.129135 12 1 0 0.741749 -0.695529 0.443690 13 6 0 -0.521625 0.070585 2.754945 14 1 0 -1.228047 -0.168419 3.598504 15 1 0 0.324830 -0.661959 2.823250 16 6 0 0.011808 1.489230 2.929362 17 1 0 1.134224 1.479109 2.872689 18 1 0 -0.235845 1.862267 3.962220 19 6 0 -0.575304 0.194748 -1.144443 20 6 0 0.157136 2.331994 -0.836058 21 8 0 0.231468 3.502295 -1.175808 22 8 0 -1.149918 -0.675096 -1.779480 23 8 0 -0.606048 1.491507 -1.682595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099845 0.000000 3 C 1.398345 2.173589 0.000000 4 H 2.167937 2.503395 1.101663 0.000000 5 C 1.400439 2.183524 2.390096 3.390874 0.000000 6 H 2.165646 2.511658 3.392752 4.305391 1.103453 7 C 2.400652 3.397369 1.382643 2.158736 2.719094 8 H 3.390706 4.294087 2.150670 2.480925 3.802536 9 C 3.009915 3.799961 2.716531 3.390387 2.838085 10 H 3.841434 4.744959 3.359676 4.047494 3.520842 11 C 2.629178 3.270776 3.026559 3.844721 2.046258 12 H 3.356090 3.997515 3.915292 4.830780 2.347675 13 C 2.485504 3.467573 2.868752 3.964831 1.493704 14 H 2.897092 3.742286 3.358329 4.378290 2.114795 15 H 3.409752 4.325375 3.858612 4.959534 2.160243 16 C 2.913810 4.011713 2.507436 3.489266 2.523263 17 H 3.791734 4.882952 3.362910 4.290021 3.215741 18 H 3.603070 4.653106 3.088555 3.936511 3.343680 19 C 2.800854 2.935634 3.367959 3.864158 2.741610 20 C 3.315321 3.787831 2.849072 3.042262 3.673471 21 O 4.180919 4.585802 3.407210 3.251035 4.746053 22 O 3.398933 3.184166 4.254011 4.679857 3.313231 23 O 3.206661 3.296311 3.259519 3.394648 3.619673 6 7 8 9 10 6 H 0.000000 7 C 3.819732 0.000000 8 H 4.896739 1.101996 0.000000 9 C 3.614287 2.258778 2.661346 0.000000 10 H 4.331239 2.455045 2.575453 1.088586 0.000000 11 C 2.476838 2.976549 3.730159 1.407581 2.236749 12 H 2.443666 3.712979 4.497779 2.227012 2.694832 13 C 2.204747 2.518925 3.520758 3.111495 3.337327 14 H 2.586643 3.178706 4.156303 4.186008 4.407374 15 H 2.489913 3.352416 4.247987 3.369779 3.420914 16 C 3.508665 1.490301 2.222596 2.729343 2.624419 17 H 4.095108 2.152627 2.530202 2.624801 2.103131 18 H 4.278903 2.132331 2.598874 3.806084 3.601353 19 C 2.900328 3.819656 4.507681 2.327969 3.356276 20 C 4.401343 2.861572 2.993554 1.481397 2.252436 21 O 5.542378 3.374077 3.116115 2.501274 2.942122 22 O 3.075114 4.894803 5.650624 3.534971 4.539394 23 O 4.053107 3.744832 4.139405 2.357587 3.354493 11 12 13 14 15 11 C 0.000000 12 H 1.095822 0.000000 13 C 2.730048 2.743163 0.000000 14 H 3.775566 3.756434 1.125943 0.000000 15 H 2.834208 2.416041 1.121505 1.804447 0.000000 16 C 3.084752 3.388887 1.525623 2.175499 2.176433 17 H 3.159990 3.283766 2.177071 2.970098 2.289484 18 H 4.197678 4.458482 2.179290 2.289201 2.825478 19 C 1.497512 2.247085 3.901733 4.801407 4.157737 20 C 2.331063 3.338476 4.297672 5.275997 4.731005 21 O 3.540734 4.528232 5.272058 6.196643 5.774270 22 O 2.506650 2.919128 4.638081 5.402364 4.833236 23 O 2.364757 3.334782 4.660247 5.570659 5.080018 16 17 18 19 20 16 C 0.000000 17 H 1.123891 0.000000 18 H 1.125737 1.791920 0.000000 19 C 4.314659 4.550761 5.382738 0.000000 20 C 3.861316 3.928985 4.837205 2.280217 0.000000 21 O 4.577456 4.615038 5.413631 3.404664 1.220885 22 O 5.311037 5.612538 6.343568 1.220689 3.411894 23 O 4.653160 4.876403 5.669078 1.404328 1.416153 21 22 23 21 O 0.000000 22 O 4.441086 0.000000 23 O 2.236411 2.235923 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 0.743421 -0.710291 1.410640 2 1 0 0.170097 -1.239420 2.185870 3 6 0 0.834711 0.685001 1.424697 4 1 0 0.337946 1.258054 2.223757 5 6 0 1.190224 -1.371508 0.259819 6 1 0 1.036666 -2.460469 0.169307 7 6 0 1.389791 1.339057 0.340355 8 1 0 1.268428 2.430195 0.245051 9 6 0 -0.252272 0.682537 -1.064882 10 1 0 0.227975 1.299882 -1.822027 11 6 0 -0.275117 -0.723910 -1.013194 12 1 0 0.078256 -1.390750 -1.807724 13 6 0 2.392790 -0.834143 -0.444615 14 1 0 3.293524 -1.197397 0.125010 15 1 0 2.468300 -1.262439 -1.478363 16 6 0 2.421466 0.689501 -0.516804 17 1 0 2.298586 1.018279 -1.584482 18 1 0 3.434347 1.064344 -0.199238 19 6 0 -1.493857 -1.100327 -0.228640 20 6 0 -1.400996 1.177601 -0.271231 21 8 0 -1.836641 2.276967 0.032361 22 8 0 -2.022064 -2.160104 0.067926 23 8 0 -2.130680 0.067964 0.220459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631607 0.8715844 0.6572395 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 469.8175277959 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.002070 0.002802 -0.018564 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) = -0.495307686771E-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 0.002537955 0.003413865 -0.000019255 2 1 -0.000417284 -0.000433757 0.000646057 3 6 -0.010217723 -0.000876256 -0.001710435 4 1 -0.000404579 0.000125570 -0.000011082 5 6 -0.003520350 -0.001689085 0.002215716 6 1 0.000352670 -0.000557255 -0.001106229 7 6 0.010671246 -0.004398468 -0.002183016 8 1 0.000970163 -0.000438136 0.001632819 9 6 -0.003753500 0.006322686 0.003895053 10 1 0.001633104 0.000726362 -0.000839715 11 6 0.000477094 -0.004826053 -0.001526227 12 1 0.000500169 0.000014552 0.000713995 13 6 0.001643157 0.002589386 0.000018467 14 1 0.000662177 0.000227754 0.000549551 15 1 -0.000101137 0.000009332 -0.000835409 16 6 -0.001183775 -0.000276795 0.000333958 17 1 -0.000257484 0.000540800 0.000238113 18 1 -0.001571190 -0.000391678 -0.000548804 19 6 0.000777032 -0.000065131 -0.000497119 20 6 0.000198192 -0.001172419 -0.002281477 21 8 0.000111560 -0.000340037 -0.000108029 22 8 -0.000419481 0.000232425 0.000163453 23 8 0.001311983 0.001262339 0.001259613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010671246 RMS 0.002464536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007669940 RMS 0.000982533 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 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 --- -0.04895 0.00355 0.00614 0.00649 0.00906 Eigenvalues --- 0.01025 0.01518 0.01624 0.01857 0.02121 Eigenvalues --- 0.02386 0.02690 0.02999 0.03069 0.03301 Eigenvalues --- 0.03366 0.03614 0.03693 0.03875 0.03915 Eigenvalues --- 0.04155 0.04507 0.05116 0.05666 0.06041 Eigenvalues --- 0.06310 0.06430 0.06801 0.07184 0.08098 Eigenvalues --- 0.08607 0.09446 0.09797 0.09937 0.10431 Eigenvalues --- 0.11639 0.13078 0.14064 0.15668 0.22307 Eigenvalues --- 0.25653 0.27670 0.30957 0.33310 0.34365 Eigenvalues --- 0.34944 0.37973 0.39093 0.39531 0.39797 Eigenvalues --- 0.39965 0.40227 0.40663 0.40747 0.42347 Eigenvalues --- 0.43197 0.44457 0.44813 0.46461 0.58639 Eigenvalues --- 0.63466 0.94442 0.95747 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D57 D72 1 0.63217 0.44699 0.18169 0.17386 -0.16953 D73 D10 D7 D44 A21 1 -0.16876 -0.11432 -0.11209 -0.10032 -0.09789 RFO step: Lambda0=8.450526409D-05 Lambda=-4.12569881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.03606552 RMS(Int)= 0.00107456 Iteration 2 RMS(Cart)= 0.00113124 RMS(Int)= 0.00052228 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00052227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07841 0.00003 0.00000 0.00061 0.00061 2.07901 R2 2.64249 -0.00224 0.00000 -0.00677 -0.00621 2.63628 R3 2.64645 0.00104 0.00000 -0.00714 -0.00719 2.63926 R4 2.08184 0.00030 0.00000 -0.00143 -0.00143 2.08041 R5 2.61282 0.00767 0.00000 0.03301 0.03358 2.64639 R6 2.08522 0.00071 0.00000 -0.00430 -0.00430 2.08093 R7 3.86687 0.00154 0.00000 0.15996 0.15977 4.02664 R8 2.82269 0.00052 0.00000 -0.00459 -0.00417 2.81852 R9 2.08247 -0.00004 0.00000 -0.00009 -0.00009 2.08238 R10 4.26847 -0.00224 0.00000 -0.20511 -0.20548 4.06299 R11 2.81626 -0.00195 0.00000 -0.00421 -0.00434 2.81193 R12 2.05713 0.00110 0.00000 0.00602 0.00602 2.06315 R13 2.65994 0.00386 0.00000 0.00345 0.00297 2.66291 R14 2.79944 0.00001 0.00000 0.01456 0.01470 2.81414 R15 2.07080 0.00043 0.00000 -0.00585 -0.00585 2.06495 R16 2.82989 -0.00017 0.00000 -0.01099 -0.01088 2.81901 R17 2.12772 -0.00005 0.00000 0.00043 0.00043 2.12816 R18 2.11934 -0.00013 0.00000 0.00075 0.00075 2.12008 R19 2.88301 -0.00213 0.00000 -0.01208 -0.01172 2.87129 R20 2.12385 -0.00027 0.00000 -0.00064 -0.00064 2.12321 R21 2.12733 -0.00029 0.00000 -0.00045 -0.00045 2.12688 R22 2.30677 -0.00005 0.00000 -0.00137 -0.00137 2.30540 R23 2.65380 0.00050 0.00000 0.00823 0.00787 2.66166 R24 2.30714 -0.00029 0.00000 -0.00030 -0.00030 2.30683 R25 2.67614 -0.00162 0.00000 -0.02170 -0.02205 2.65410 A1 2.10248 -0.00025 0.00000 0.00203 0.00214 2.10462 A2 2.11575 -0.00086 0.00000 -0.00707 -0.00708 2.10867 A3 2.04716 0.00119 0.00000 0.00829 0.00811 2.05527 A4 2.09081 0.00079 0.00000 0.01214 0.01184 2.10265 A5 2.08328 -0.00198 0.00000 -0.01838 -0.01796 2.06532 A6 2.09879 0.00115 0.00000 0.00289 0.00254 2.10132 A7 2.08169 -0.00022 0.00000 0.02355 0.02355 2.10524 A8 1.70453 0.00132 0.00000 0.00277 0.00264 1.70717 A9 2.06524 -0.00025 0.00000 0.00243 0.00100 2.06625 A10 1.73315 -0.00007 0.00000 -0.02108 -0.02141 1.71173 A11 2.01350 0.00068 0.00000 0.01104 0.00954 2.02304 A12 1.74090 -0.00170 0.00000 -0.05418 -0.05349 1.68741 A13 2.08518 0.00057 0.00000 0.01665 0.01633 2.10151 A14 1.62939 0.00185 0.00000 0.07376 0.07476 1.70415 A15 2.12094 -0.00033 0.00000 -0.01804 -0.02117 2.09977 A16 1.72534 -0.00051 0.00000 -0.03483 -0.03548 1.68986 A17 2.04661 -0.00057 0.00000 -0.01816 -0.01808 2.02853 A18 1.58955 -0.00017 0.00000 0.03194 0.03244 1.62198 A19 1.51793 -0.00012 0.00000 0.02939 0.03039 1.54832 A20 1.85394 -0.00047 0.00000 0.02421 0.02364 1.87758 A21 1.70448 0.00171 0.00000 0.02520 0.02504 1.72952 A22 2.21349 0.00019 0.00000 -0.01476 -0.01638 2.19710 A23 2.12375 -0.00028 0.00000 -0.01392 -0.01558 2.10817 A24 1.87723 -0.00031 0.00000 -0.00309 -0.00349 1.87374 A25 1.90440 -0.00037 0.00000 -0.02209 -0.02276 1.88164 A26 1.59836 -0.00017 0.00000 -0.03057 -0.03018 1.56817 A27 1.74906 0.00091 0.00000 -0.00405 -0.00363 1.74543 A28 2.18484 0.00016 0.00000 0.01493 0.01401 2.19885 A29 1.85835 -0.00075 0.00000 -0.00067 -0.00085 1.85750 A30 2.08213 0.00047 0.00000 0.02124 0.02041 2.10254 A31 1.86440 0.00012 0.00000 0.00183 0.00163 1.86603 A32 1.92999 -0.00034 0.00000 -0.00668 -0.00668 1.92331 A33 1.97875 0.00057 0.00000 0.00537 0.00570 1.98445 A34 1.86424 0.00015 0.00000 -0.00044 -0.00038 1.86386 A35 1.90827 -0.00058 0.00000 -0.00340 -0.00350 1.90477 A36 1.91401 0.00006 0.00000 0.00293 0.00283 1.91685 A37 1.97693 0.00058 0.00000 -0.00169 -0.00198 1.97495 A38 1.92112 -0.00076 0.00000 -0.00482 -0.00483 1.91628 A39 1.89176 0.00007 0.00000 -0.00196 -0.00179 1.88997 A40 1.91246 0.00039 0.00000 0.00588 0.00604 1.91850 A41 1.91358 -0.00074 0.00000 -0.00547 -0.00548 1.90810 A42 1.84310 0.00044 0.00000 0.00866 0.00862 1.85172 A43 2.34294 0.00026 0.00000 0.00873 0.00864 2.35157 A44 1.90444 -0.00014 0.00000 0.00259 0.00277 1.90720 A45 2.03570 -0.00012 0.00000 -0.01139 -0.01148 2.02422 A46 2.36149 0.00007 0.00000 -0.00778 -0.00790 2.35359 A47 1.90044 0.00007 0.00000 0.00083 0.00105 1.90149 A48 2.02125 -0.00014 0.00000 0.00697 0.00685 2.02810 A49 1.88301 0.00116 0.00000 0.00188 0.00151 1.88452 D1 0.01137 0.00000 0.00000 0.00984 0.00975 0.02112 D2 -2.97680 0.00016 0.00000 0.03434 0.03393 -2.94287 D3 2.95388 0.00038 0.00000 0.02698 0.02736 2.98124 D4 -0.03428 0.00054 0.00000 0.05148 0.05154 0.01726 D5 -0.08954 0.00053 0.00000 0.07604 0.07611 -0.01343 D6 1.74674 0.00120 0.00000 0.05969 0.05916 1.80590 D7 -2.69580 -0.00008 0.00000 -0.00146 -0.00151 -2.69732 D8 -3.03045 0.00007 0.00000 0.05765 0.05734 -2.97311 D9 -1.19417 0.00074 0.00000 0.04129 0.04039 -1.15378 D10 0.64647 -0.00054 0.00000 -0.01986 -0.02029 0.62619 D11 2.91106 0.00055 0.00000 -0.00089 0.00039 2.91145 D12 1.12843 -0.00006 0.00000 -0.00697 -0.00722 1.12121 D13 -0.50041 -0.00097 0.00000 -0.08843 -0.08783 -0.58824 D14 -0.07639 0.00074 0.00000 0.02290 0.02371 -0.05267 D15 -1.85902 0.00014 0.00000 0.01682 0.01611 -1.84291 D16 2.79533 -0.00078 0.00000 -0.06464 -0.06451 2.73082 D17 1.03251 -0.00029 0.00000 -0.02914 -0.02961 1.00290 D18 -3.01166 -0.00031 0.00000 -0.03367 -0.03378 -3.04545 D19 -0.91452 0.00026 0.00000 -0.01931 -0.01981 -0.93434 D20 -3.13072 -0.00018 0.00000 -0.00919 -0.00982 -3.14054 D21 -0.89171 -0.00019 0.00000 -0.01372 -0.01399 -0.90570 D22 1.20543 0.00038 0.00000 0.00065 -0.00002 1.20541 D23 -1.07224 0.00004 0.00000 -0.01849 -0.01838 -1.09062 D24 1.16677 0.00003 0.00000 -0.02302 -0.02255 1.14422 D25 -3.01927 0.00060 0.00000 -0.00865 -0.00858 -3.02786 D26 1.39722 -0.00019 0.00000 0.02157 0.02146 1.41868 D27 -2.86368 -0.00012 0.00000 0.01862 0.01847 -2.84521 D28 -0.70586 0.00011 0.00000 0.02131 0.02125 -0.68462 D29 -1.22945 -0.00052 0.00000 -0.05688 -0.05695 -1.28641 D30 0.79283 -0.00045 0.00000 -0.05983 -0.05995 0.73289 D31 2.95065 -0.00022 0.00000 -0.05714 -0.05717 2.89348 D32 -3.06631 0.00027 0.00000 -0.00690 -0.00671 -3.07303 D33 -1.04403 0.00034 0.00000 -0.00985 -0.00971 -1.05373 D34 1.11379 0.00057 0.00000 -0.00716 -0.00693 1.10686 D35 3.06474 -0.00006 0.00000 0.00080 -0.00024 3.06449 D36 -0.99199 0.00003 0.00000 -0.00135 -0.00249 -0.99448 D37 0.94292 0.00020 0.00000 0.01065 0.00985 0.95277 D38 0.96116 -0.00097 0.00000 -0.02657 -0.02650 0.93466 D39 -3.09557 -0.00087 0.00000 -0.02872 -0.02875 -3.12432 D40 -1.16065 -0.00070 0.00000 -0.01673 -0.01641 -1.17706 D41 -1.09506 -0.00030 0.00000 -0.01044 -0.00984 -1.10490 D42 1.13140 -0.00021 0.00000 -0.01259 -0.01209 1.11931 D43 3.06631 -0.00004 0.00000 -0.00059 0.00026 3.06657 D44 0.39226 0.00099 0.00000 0.08806 0.08759 0.47985 D45 2.53997 0.00134 0.00000 0.09090 0.09042 2.63038 D46 -1.73541 0.00150 0.00000 0.09754 0.09710 -1.63831 D47 -3.01352 -0.00032 0.00000 0.00754 0.00807 -3.00545 D48 -0.86581 0.00003 0.00000 0.01038 0.01090 -0.85491 D49 1.14200 0.00019 0.00000 0.01702 0.01758 1.15958 D50 -1.25883 -0.00105 0.00000 -0.01709 -0.01733 -1.27617 D51 0.88888 -0.00071 0.00000 -0.01425 -0.01450 0.87437 D52 2.89668 -0.00055 0.00000 -0.00761 -0.00782 2.88886 D53 -0.01706 0.00056 0.00000 0.01937 0.01886 0.00180 D54 -1.87163 0.00101 0.00000 0.07059 0.07070 -1.80094 D55 1.85654 0.00110 0.00000 0.00523 0.00504 1.86158 D56 1.70340 0.00011 0.00000 0.07138 0.07065 1.77405 D57 -0.15118 0.00056 0.00000 0.12260 0.12248 -0.02870 D58 -2.70619 0.00065 0.00000 0.05723 0.05683 -2.64936 D59 -1.82780 -0.00105 0.00000 -0.01716 -0.01742 -1.84522 D60 2.60081 -0.00060 0.00000 0.03406 0.03442 2.63523 D61 0.04579 -0.00051 0.00000 -0.03131 -0.03123 0.01456 D62 1.20127 0.00034 0.00000 -0.00783 -0.00751 1.19376 D63 -1.94547 0.00039 0.00000 -0.00599 -0.00556 -1.95103 D64 -0.38987 -0.00054 0.00000 -0.05622 -0.05610 -0.44597 D65 2.74657 -0.00049 0.00000 -0.05438 -0.05415 2.69242 D66 3.11708 0.00042 0.00000 0.02721 0.02698 -3.13912 D67 -0.02966 0.00047 0.00000 0.02905 0.02893 -0.00073 D68 -1.22385 0.00002 0.00000 -0.00760 -0.00790 -1.23175 D69 1.93474 0.00012 0.00000 -0.00222 -0.00261 1.93213 D70 3.07675 0.00030 0.00000 0.01837 0.01861 3.09536 D71 -0.04785 0.00041 0.00000 0.02376 0.02391 -0.02395 D72 0.48055 0.00048 0.00000 -0.04046 -0.04064 0.43991 D73 -2.64405 0.00058 0.00000 -0.03507 -0.03534 -2.67939 D74 0.18732 -0.00054 0.00000 -0.05321 -0.05346 0.13386 D75 -1.96516 -0.00025 0.00000 -0.05016 -0.05029 -2.01546 D76 2.30275 -0.00059 0.00000 -0.06080 -0.06097 2.24177 D77 -1.89073 -0.00066 0.00000 -0.05663 -0.05676 -1.94749 D78 2.23997 -0.00037 0.00000 -0.05358 -0.05359 2.18638 D79 0.22469 -0.00070 0.00000 -0.06422 -0.06427 0.16042 D80 2.35385 -0.00054 0.00000 -0.05581 -0.05589 2.29796 D81 0.20137 -0.00025 0.00000 -0.05277 -0.05273 0.14864 D82 -1.81391 -0.00058 0.00000 -0.06341 -0.06341 -1.87731 D83 0.02940 -0.00007 0.00000 -0.00564 -0.00582 0.02358 D84 -3.09857 0.00001 0.00000 -0.00152 -0.00183 -3.10040 D85 -0.00081 -0.00021 0.00000 -0.01372 -0.01356 -0.01437 D86 3.13677 -0.00017 0.00000 -0.01233 -0.01207 3.12470 Item Value Threshold Converged? Maximum Force 0.007670 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.130897 0.001800 NO RMS Displacement 0.036244 0.001200 NO Predicted change in Energy=-2.338773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191952 0.891402 1.102636 2 1 0 -3.079210 0.675264 0.489101 3 6 0 -1.768647 2.205914 1.300261 4 1 0 -2.329377 3.045104 0.860555 5 6 0 -1.339593 -0.135360 1.514739 6 1 0 -1.549055 -1.181541 1.242292 7 6 0 -0.510991 2.419427 1.878070 8 1 0 -0.048755 3.419458 1.854227 9 6 0 0.675544 1.552159 0.308782 10 1 0 1.572187 1.863264 0.848417 11 6 0 0.238599 0.224569 0.129065 12 1 0 0.750607 -0.673410 0.483369 13 6 0 -0.532883 0.066718 2.752864 14 1 0 -1.208375 -0.160598 3.624818 15 1 0 0.308148 -0.674735 2.792515 16 6 0 0.015110 1.476061 2.901516 17 1 0 1.137721 1.456696 2.859801 18 1 0 -0.252489 1.874295 3.919623 19 6 0 -0.529237 0.202619 -1.149715 20 6 0 0.163182 2.347985 -0.840912 21 8 0 0.242970 3.517309 -1.182208 22 8 0 -1.086039 -0.664916 -1.802147 23 8 0 -0.567319 1.502171 -1.691531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100166 0.000000 3 C 1.395057 2.172198 0.000000 4 H 2.171616 2.513238 1.100908 0.000000 5 C 1.396634 2.176077 2.389906 3.394551 0.000000 6 H 2.174837 2.521190 3.395061 4.314992 1.101180 7 C 2.400372 3.401042 1.400411 2.175623 2.710263 8 H 3.398419 4.310200 2.176602 2.515704 3.797136 9 C 3.047841 3.860004 2.717443 3.400425 2.891855 10 H 3.895881 4.814140 3.388620 4.076653 3.594016 11 C 2.701867 3.367582 3.053927 3.883941 2.130806 12 H 3.389806 4.060351 3.912092 4.843131 2.392103 13 C 2.481102 3.461030 2.865890 3.959672 1.491499 14 H 2.904399 3.745852 3.364201 4.378849 2.114306 15 H 3.399849 4.313050 3.852017 4.952394 2.153761 16 C 2.906703 4.004477 2.505693 3.481959 2.520922 17 H 3.807087 4.900343 3.382377 4.305903 3.237425 18 H 3.558513 4.603967 3.044629 3.878422 3.317224 19 C 2.883076 3.067812 3.398781 3.919363 2.805391 20 C 3.383145 3.883303 2.887347 3.097389 3.738239 21 O 4.247910 4.680531 3.453840 3.318558 4.808328 22 O 3.476051 3.319432 4.281654 4.732876 3.368450 23 O 3.289352 3.427612 3.299888 3.463904 3.682129 6 7 8 9 10 6 H 0.000000 7 C 3.801153 0.000000 8 H 4.877967 1.101950 0.000000 9 C 3.646011 2.150042 2.529785 0.000000 10 H 4.378142 2.389379 2.461878 1.091770 0.000000 11 C 2.532218 2.904876 3.642262 1.409154 2.231871 12 H 2.474390 3.619731 4.389737 2.233667 2.691276 13 C 2.207393 2.510176 3.504682 3.104894 3.359438 14 H 2.614348 3.192805 4.158908 4.180763 4.419949 15 H 2.471688 3.328819 4.215469 3.356034 3.437841 16 C 3.501783 1.488007 2.208548 2.676608 2.605692 17 H 4.098219 2.146835 2.504264 2.594305 2.097553 18 H 4.264660 2.128834 2.587450 3.742084 3.572377 19 C 2.945781 3.752606 4.427481 2.323784 3.341596 20 C 4.441740 2.802227 2.908049 1.489178 2.252572 21 O 5.582898 3.337529 3.051986 2.504393 2.937025 22 O 3.122482 4.836099 5.579171 3.531943 4.525854 23 O 4.095538 3.685998 4.064148 2.355516 3.340540 11 12 13 14 15 11 C 0.000000 12 H 1.092725 0.000000 13 C 2.739421 2.710303 0.000000 14 H 3.802943 3.737551 1.126173 0.000000 15 H 2.812037 2.351154 1.121899 1.804690 0.000000 16 C 3.050027 3.317923 1.519421 2.167657 2.173401 17 H 3.127856 3.214753 2.175866 2.950434 2.288169 18 H 4.163064 4.393728 2.169627 2.267470 2.842928 19 C 1.491755 2.252197 3.904946 4.836250 4.124578 20 C 2.335688 3.350763 4.313226 5.302538 4.728598 21 O 3.544233 4.538057 5.290871 6.224219 5.777188 22 O 2.505081 2.932052 4.646439 5.451720 4.801539 23 O 2.365658 3.346680 4.670584 5.607077 5.060832 16 17 18 19 20 16 C 0.000000 17 H 1.123553 0.000000 18 H 1.125497 1.797303 0.000000 19 C 4.281407 4.519700 5.345024 0.000000 20 C 3.845510 3.929301 4.802069 2.275390 0.000000 21 O 4.571150 4.624342 5.382718 3.403605 1.220724 22 O 5.284010 5.583916 6.315145 1.219964 3.400309 23 O 4.629901 4.860437 5.632286 1.408492 1.404487 21 22 23 21 O 0.000000 22 O 4.431884 0.000000 23 O 2.230865 2.231048 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 0.833011 -0.706335 1.440226 2 1 0 0.323473 -1.261265 2.241968 3 6 0 0.853266 0.688568 1.444526 4 1 0 0.376148 1.251344 2.261618 5 6 0 1.277935 -1.359788 0.288867 6 1 0 1.136900 -2.445425 0.170133 7 6 0 1.296235 1.350411 0.292617 8 1 0 1.127167 2.432532 0.171276 9 6 0 -0.267146 0.697649 -1.031174 10 1 0 0.158297 1.335596 -1.808338 11 6 0 -0.267113 -0.711500 -1.027524 12 1 0 0.135777 -1.355582 -1.812946 13 6 0 2.414597 -0.763298 -0.470587 14 1 0 3.359954 -1.074319 0.056508 15 1 0 2.461193 -1.198671 -1.503514 16 6 0 2.365675 0.753140 -0.552208 17 1 0 2.231071 1.074902 -1.620254 18 1 0 3.354764 1.176075 -0.221192 19 6 0 -1.466480 -1.131363 -0.246137 20 6 0 -1.447161 1.143937 -0.239946 21 8 0 -1.916233 2.227586 0.069639 22 8 0 -1.973446 -2.203821 0.038701 23 8 0 -2.138028 0.013271 0.225759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592413 0.8651553 0.6563737 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 469.3740893641 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.003999 -0.005120 -0.014787 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) = -0.509634797882E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.000228939 0.005083481 -0.001751610 2 1 -0.000571803 0.000102674 0.000566658 3 6 0.001637104 -0.000694927 0.000359997 4 1 -0.000007500 -0.000168999 0.000420813 5 6 0.004382366 -0.000874992 -0.000335526 6 1 -0.000866720 -0.000337265 -0.000979793 7 6 0.000622993 -0.002470855 -0.006559686 8 1 -0.001804312 0.001105004 0.000916148 9 6 -0.001834719 0.007701519 0.003875861 10 1 0.002135076 0.000328219 -0.001683093 11 6 -0.006360851 -0.003545352 0.000252564 12 1 0.000591448 -0.000242801 -0.000014035 13 6 0.000560082 -0.003064655 0.000751617 14 1 0.000420414 -0.000302053 0.000561873 15 1 0.000062262 -0.000157234 -0.000221442 16 6 0.000122505 0.000817846 0.003051259 17 1 0.000031925 -0.000035131 0.001219186 18 1 -0.000728955 0.000034144 -0.000021040 19 6 0.001196769 -0.001628393 -0.000233989 20 6 0.002455637 0.000645046 0.001671246 21 8 0.000417212 0.000814723 0.000202440 22 8 -0.001197803 -0.001345177 -0.000182844 23 8 -0.001492068 -0.001764823 -0.001866604 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701519 RMS 0.002077754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005598713 RMS 0.000977505 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 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 --- -0.04838 0.00335 0.00643 0.00676 0.00952 Eigenvalues --- 0.01038 0.01519 0.01623 0.01852 0.02137 Eigenvalues --- 0.02415 0.02714 0.03022 0.03116 0.03311 Eigenvalues --- 0.03434 0.03616 0.03692 0.03872 0.03964 Eigenvalues --- 0.04157 0.04517 0.05170 0.05754 0.06077 Eigenvalues --- 0.06315 0.06447 0.06849 0.07222 0.08161 Eigenvalues --- 0.08569 0.09428 0.09791 0.09925 0.10411 Eigenvalues --- 0.11667 0.13091 0.14066 0.15644 0.22407 Eigenvalues --- 0.25834 0.27684 0.30892 0.33279 0.34348 Eigenvalues --- 0.34967 0.38022 0.39108 0.39549 0.39797 Eigenvalues --- 0.39965 0.40231 0.40667 0.40745 0.42384 Eigenvalues --- 0.43221 0.44443 0.44916 0.46455 0.58774 Eigenvalues --- 0.63570 0.94444 0.95780 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D73 D72 1 -0.58565 -0.50824 -0.17180 0.15727 0.15719 D57 D44 D7 D45 D10 1 -0.13872 0.12408 0.11268 0.10873 0.10860 RFO step: Lambda0=4.353199393D-04 Lambda=-1.56524149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03352873 RMS(Int)= 0.00082515 Iteration 2 RMS(Cart)= 0.00079574 RMS(Int)= 0.00040344 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00040344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07901 0.00012 0.00000 0.00063 0.00063 2.07965 R2 2.63628 -0.00234 0.00000 -0.00559 -0.00533 2.63095 R3 2.63926 0.00299 0.00000 -0.00388 -0.00367 2.63559 R4 2.08041 -0.00029 0.00000 0.00020 0.00020 2.08062 R5 2.64639 -0.00247 0.00000 -0.01641 -0.01638 2.63002 R6 2.08093 0.00073 0.00000 -0.00111 -0.00111 2.07982 R7 4.02664 -0.00350 0.00000 0.12936 0.12942 4.15606 R8 2.81852 0.00144 0.00000 -0.00547 -0.00580 2.81273 R9 2.08238 0.00023 0.00000 0.00341 0.00341 2.08579 R10 4.06299 -0.00136 0.00000 0.00558 0.00551 4.06850 R11 2.81193 0.00344 0.00000 0.01540 0.01552 2.82744 R12 2.06315 0.00102 0.00000 0.00670 0.00670 2.06985 R13 2.66291 0.00560 0.00000 -0.00151 -0.00127 2.66165 R14 2.81414 -0.00099 0.00000 0.00677 0.00686 2.82100 R15 2.06495 0.00047 0.00000 -0.00246 -0.00246 2.06249 R16 2.81901 -0.00003 0.00000 -0.01294 -0.01287 2.80614 R17 2.12816 0.00024 0.00000 0.00034 0.00034 2.12850 R18 2.12008 0.00014 0.00000 0.00040 0.00040 2.12048 R19 2.87129 0.00195 0.00000 0.00781 0.00758 2.87887 R20 2.12321 -0.00001 0.00000 -0.00169 -0.00169 2.12151 R21 2.12688 0.00017 0.00000 -0.00011 -0.00011 2.12677 R22 2.30540 0.00160 0.00000 0.00234 0.00234 2.30774 R23 2.66166 0.00106 0.00000 0.00286 0.00264 2.66430 R24 2.30683 0.00075 0.00000 -0.00178 -0.00178 2.30505 R25 2.65410 0.00410 0.00000 0.01084 0.01063 2.66473 A1 2.10462 -0.00024 0.00000 -0.00060 -0.00071 2.10391 A2 2.10867 0.00012 0.00000 0.00346 0.00335 2.11202 A3 2.05527 0.00020 0.00000 -0.00108 -0.00092 2.05435 A4 2.10265 -0.00040 0.00000 -0.00278 -0.00283 2.09982 A5 2.06532 0.00096 0.00000 0.00352 0.00348 2.06880 A6 2.10132 -0.00048 0.00000 0.00083 0.00084 2.10217 A7 2.10524 0.00023 0.00000 -0.00239 -0.00366 2.10158 A8 1.70717 -0.00131 0.00000 -0.02715 -0.02695 1.68022 A9 2.06625 -0.00016 0.00000 0.01387 0.01339 2.07964 A10 1.71173 -0.00046 0.00000 -0.03181 -0.03179 1.67995 A11 2.02304 -0.00013 0.00000 0.01575 0.01532 2.03836 A12 1.68741 0.00198 0.00000 -0.00153 -0.00157 1.68584 A13 2.10151 -0.00082 0.00000 -0.03284 -0.03327 2.06824 A14 1.70415 -0.00065 0.00000 0.00229 0.00232 1.70647 A15 2.09977 0.00007 0.00000 -0.01262 -0.01359 2.08618 A16 1.68986 0.00052 0.00000 0.03086 0.03042 1.72028 A17 2.02853 0.00034 0.00000 0.01658 0.01398 2.04251 A18 1.62198 0.00141 0.00000 0.05269 0.05284 1.67482 A19 1.54832 0.00109 0.00000 0.06243 0.06279 1.61111 A20 1.87758 -0.00087 0.00000 -0.01295 -0.01305 1.86452 A21 1.72952 0.00069 0.00000 0.01908 0.01911 1.74863 A22 2.19710 0.00030 0.00000 -0.01225 -0.01305 2.18405 A23 2.10817 -0.00021 0.00000 -0.00909 -0.01115 2.09702 A24 1.87374 -0.00055 0.00000 -0.01350 -0.01367 1.86006 A25 1.88164 -0.00005 0.00000 0.00051 0.00038 1.88202 A26 1.56817 -0.00011 0.00000 -0.04276 -0.04258 1.52559 A27 1.74543 0.00017 0.00000 -0.01531 -0.01519 1.73024 A28 2.19885 0.00005 0.00000 0.00269 0.00182 2.20067 A29 1.85750 0.00060 0.00000 0.01831 0.01827 1.87577 A30 2.10254 -0.00070 0.00000 0.01049 0.00932 2.11185 A31 1.86603 0.00029 0.00000 0.00310 0.00320 1.86923 A32 1.92331 0.00043 0.00000 0.00122 0.00134 1.92466 A33 1.98445 -0.00094 0.00000 -0.00459 -0.00496 1.97949 A34 1.86386 -0.00027 0.00000 -0.00256 -0.00262 1.86124 A35 1.90477 -0.00011 0.00000 0.00001 0.00014 1.90492 A36 1.91685 0.00062 0.00000 0.00287 0.00296 1.91981 A37 1.97495 -0.00031 0.00000 0.00014 0.00022 1.97517 A38 1.91628 0.00042 0.00000 0.00785 0.00782 1.92410 A39 1.88997 0.00009 0.00000 -0.00951 -0.00955 1.88043 A40 1.91850 -0.00005 0.00000 -0.00059 -0.00059 1.91791 A41 1.90810 0.00002 0.00000 -0.00301 -0.00312 1.90498 A42 1.85172 -0.00016 0.00000 0.00527 0.00531 1.85703 A43 2.35157 -0.00025 0.00000 0.00095 0.00086 2.35244 A44 1.90720 -0.00058 0.00000 -0.00647 -0.00631 1.90089 A45 2.02422 0.00083 0.00000 0.00548 0.00540 2.02963 A46 2.35359 -0.00050 0.00000 0.00002 -0.00008 2.35351 A47 1.90149 -0.00028 0.00000 0.00232 0.00252 1.90400 A48 2.02810 0.00078 0.00000 -0.00233 -0.00243 2.02567 A49 1.88452 0.00081 0.00000 -0.00076 -0.00090 1.88362 D1 0.02112 -0.00003 0.00000 0.01765 0.01755 0.03866 D2 -2.94287 -0.00046 0.00000 0.00762 0.00770 -2.93517 D3 2.98124 0.00049 0.00000 0.02898 0.02877 3.01002 D4 0.01726 0.00006 0.00000 0.01895 0.01892 0.03618 D5 -0.01343 0.00069 0.00000 0.06531 0.06506 0.05164 D6 1.80590 -0.00063 0.00000 0.00897 0.00928 1.81518 D7 -2.69732 0.00088 0.00000 -0.00507 -0.00515 -2.70247 D8 -2.97311 0.00021 0.00000 0.05440 0.05423 -2.91888 D9 -1.15378 -0.00111 0.00000 -0.00194 -0.00156 -1.15534 D10 0.62619 0.00040 0.00000 -0.01598 -0.01599 0.61020 D11 2.91145 0.00078 0.00000 0.05728 0.05616 2.96761 D12 1.12121 0.00079 0.00000 0.02791 0.02791 1.14912 D13 -0.58824 -0.00049 0.00000 -0.03284 -0.03251 -0.62076 D14 -0.05267 0.00034 0.00000 0.04764 0.04668 -0.00599 D15 -1.84291 0.00035 0.00000 0.01827 0.01844 -1.82448 D16 2.73082 -0.00092 0.00000 -0.04248 -0.04199 2.68883 D17 1.00290 -0.00027 0.00000 -0.01287 -0.01314 0.98976 D18 -3.04545 -0.00027 0.00000 -0.02719 -0.02761 -3.07306 D19 -0.93434 -0.00098 0.00000 -0.02679 -0.02701 -0.96134 D20 -3.14054 -0.00048 0.00000 -0.03038 -0.03016 3.11249 D21 -0.90570 -0.00048 0.00000 -0.04470 -0.04462 -0.95032 D22 1.20541 -0.00120 0.00000 -0.04430 -0.04402 1.16139 D23 -1.09062 -0.00027 0.00000 -0.02103 -0.02102 -1.11164 D24 1.14422 -0.00027 0.00000 -0.03535 -0.03549 1.10873 D25 -3.02786 -0.00099 0.00000 -0.03495 -0.03489 -3.06274 D26 1.41868 0.00016 0.00000 0.03872 0.03884 1.45753 D27 -2.84521 0.00022 0.00000 0.03804 0.03822 -2.80699 D28 -0.68462 0.00067 0.00000 0.03938 0.03950 -0.64511 D29 -1.28641 0.00024 0.00000 -0.02369 -0.02396 -1.31037 D30 0.73289 0.00030 0.00000 -0.02438 -0.02459 0.70830 D31 2.89348 0.00076 0.00000 -0.02304 -0.02331 2.87017 D32 -3.07303 -0.00025 0.00000 0.00964 0.00967 -3.06336 D33 -1.05373 -0.00019 0.00000 0.00895 0.00904 -1.04469 D34 1.10686 0.00027 0.00000 0.01029 0.01033 1.11719 D35 3.06449 -0.00078 0.00000 -0.03394 -0.03366 3.03084 D36 -0.99448 -0.00023 0.00000 -0.02600 -0.02598 -1.02047 D37 0.95277 -0.00081 0.00000 -0.03686 -0.03722 0.91555 D38 0.93466 0.00009 0.00000 -0.00770 -0.00701 0.92765 D39 -3.12432 0.00064 0.00000 0.00024 0.00066 -3.12366 D40 -1.17706 0.00007 0.00000 -0.01062 -0.01058 -1.18764 D41 -1.10490 -0.00054 0.00000 -0.03659 -0.03636 -1.14125 D42 1.11931 0.00002 0.00000 -0.02864 -0.02868 1.09063 D43 3.06657 -0.00056 0.00000 -0.03951 -0.03993 3.02664 D44 0.47985 0.00066 0.00000 0.05096 0.05090 0.53075 D45 2.63038 0.00069 0.00000 0.05616 0.05618 2.68656 D46 -1.63831 0.00078 0.00000 0.06136 0.06134 -1.57697 D47 -3.00545 -0.00078 0.00000 -0.04505 -0.04573 -3.05118 D48 -0.85491 -0.00076 0.00000 -0.03985 -0.04046 -0.89537 D49 1.15958 -0.00067 0.00000 -0.03465 -0.03530 1.12428 D50 -1.27617 0.00056 0.00000 0.01847 0.01898 -1.25719 D51 0.87437 0.00059 0.00000 0.02367 0.02425 0.89863 D52 2.88886 0.00068 0.00000 0.02887 0.02941 2.91828 D53 0.00180 -0.00047 0.00000 0.01942 0.01944 0.02124 D54 -1.80094 -0.00031 0.00000 0.07467 0.07472 -1.72621 D55 1.86158 -0.00005 0.00000 0.01014 0.01021 1.87179 D56 1.77405 0.00041 0.00000 0.08572 0.08554 1.85959 D57 -0.02870 0.00058 0.00000 0.14097 0.14083 0.11213 D58 -2.64936 0.00084 0.00000 0.07644 0.07631 -2.57305 D59 -1.84522 -0.00067 0.00000 0.00891 0.00890 -1.83631 D60 2.63523 -0.00050 0.00000 0.06416 0.06419 2.69942 D61 0.01456 -0.00024 0.00000 -0.00037 -0.00033 0.01423 D62 1.19376 0.00088 0.00000 0.01112 0.01124 1.20501 D63 -1.95103 0.00105 0.00000 0.01367 0.01387 -1.93716 D64 -0.44597 -0.00078 0.00000 -0.07241 -0.07216 -0.51813 D65 2.69242 -0.00062 0.00000 -0.06985 -0.06954 2.62288 D66 -3.13912 0.00005 0.00000 0.00064 0.00044 -3.13868 D67 -0.00073 0.00022 0.00000 0.00319 0.00306 0.00234 D68 -1.23175 0.00048 0.00000 -0.00472 -0.00484 -1.23658 D69 1.93213 0.00040 0.00000 -0.00222 -0.00246 1.92967 D70 3.09536 0.00028 0.00000 -0.00499 -0.00480 3.09056 D71 -0.02395 0.00020 0.00000 -0.00249 -0.00243 -0.02637 D72 0.43991 0.00029 0.00000 -0.06219 -0.06245 0.37746 D73 -2.67939 0.00021 0.00000 -0.05970 -0.06008 -2.73947 D74 0.13386 -0.00050 0.00000 -0.05404 -0.05402 0.07984 D75 -2.01546 -0.00078 0.00000 -0.06390 -0.06392 -2.07937 D76 2.24177 -0.00057 0.00000 -0.06819 -0.06818 2.17359 D77 -1.94749 -0.00018 0.00000 -0.05502 -0.05498 -2.00248 D78 2.18638 -0.00047 0.00000 -0.06489 -0.06488 2.12149 D79 0.16042 -0.00026 0.00000 -0.06917 -0.06915 0.09127 D80 2.29796 -0.00014 0.00000 -0.05358 -0.05360 2.24436 D81 0.14864 -0.00043 0.00000 -0.06344 -0.06350 0.08515 D82 -1.87731 -0.00022 0.00000 -0.06773 -0.06776 -1.94508 D83 0.02358 -0.00006 0.00000 0.00425 0.00408 0.02767 D84 -3.10040 -0.00011 0.00000 0.00625 0.00600 -3.09441 D85 -0.01437 -0.00009 0.00000 -0.00462 -0.00446 -0.01882 D86 3.12470 0.00004 0.00000 -0.00260 -0.00238 3.12231 Item Value Threshold Converged? Maximum Force 0.005599 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.184305 0.001800 NO RMS Displacement 0.033533 0.001200 NO Predicted change in Energy=-6.970477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185834 0.905950 1.111884 2 1 0 -3.075662 0.706007 0.495985 3 6 0 -1.740878 2.210222 1.309901 4 1 0 -2.297140 3.058217 0.881282 5 6 0 -1.358974 -0.133053 1.538434 6 1 0 -1.558117 -1.168663 1.223540 7 6 0 -0.485507 2.405311 1.878175 8 1 0 -0.062127 3.424622 1.882859 9 6 0 0.691019 1.576792 0.276749 10 1 0 1.630689 1.879988 0.750887 11 6 0 0.263290 0.246160 0.102698 12 1 0 0.754957 -0.644182 0.498626 13 6 0 -0.543074 0.048520 2.770006 14 1 0 -1.207633 -0.194503 3.646344 15 1 0 0.299738 -0.691997 2.790761 16 6 0 0.001275 1.462049 2.932677 17 1 0 1.123636 1.439912 2.945923 18 1 0 -0.320331 1.868790 3.931550 19 6 0 -0.519715 0.190767 -1.157814 20 6 0 0.149210 2.352706 -0.877755 21 8 0 0.206522 3.517964 -1.233774 22 8 0 -1.068280 -0.697437 -1.791464 23 8 0 -0.586916 1.485712 -1.711336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100501 0.000000 3 C 1.392236 2.169509 0.000000 4 H 2.167445 2.507477 1.101016 0.000000 5 C 1.394693 2.176634 2.385166 3.390606 0.000000 6 H 2.170372 2.519259 3.384926 4.304626 1.100593 7 C 2.392989 3.392194 1.391745 2.168432 2.705856 8 H 3.383525 4.289018 2.149710 2.476427 3.802300 9 C 3.069815 3.872236 2.717124 3.389568 2.952607 10 H 3.955366 4.857257 3.433515 4.102812 3.689262 11 C 2.729834 3.393337 3.054762 3.881966 2.199292 12 H 3.380421 4.061608 3.877497 4.813468 2.410635 13 C 2.486607 3.466621 2.870470 3.962613 1.488432 14 H 2.931102 3.771632 3.394999 4.405994 2.114229 15 H 3.398548 4.314364 3.844469 4.945098 2.152224 16 C 2.899651 3.997074 2.495649 3.469681 2.517646 17 H 3.821178 4.916799 3.387534 4.310842 3.258618 18 H 3.515349 4.554889 3.001262 3.824480 3.288336 19 C 2.904991 3.087618 3.414536 3.942007 2.842353 20 C 3.391784 3.872799 2.894576 3.094606 3.780421 21 O 4.248305 4.655309 3.460179 3.309555 4.844155 22 O 3.499887 3.351367 4.304107 4.770598 3.389876 23 O 3.295943 3.416733 3.314275 3.481279 3.711803 6 7 8 9 10 6 H 0.000000 7 C 3.788446 0.000000 8 H 4.875546 1.103752 0.000000 9 C 3.673220 2.152956 2.561502 0.000000 10 H 4.436909 2.454594 2.555950 1.095315 0.000000 11 C 2.564281 2.893950 3.657525 1.408484 2.226954 12 H 2.480099 3.569497 4.374801 2.232945 2.683650 13 C 2.214363 2.520543 3.523691 3.174103 3.486598 14 H 2.634731 3.225975 4.185705 4.254002 4.554477 15 H 2.476897 3.323061 4.231050 3.408923 3.542263 16 C 3.503355 1.496219 2.226618 2.746428 2.754973 17 H 4.118624 2.159032 2.544643 2.707468 2.295420 18 H 4.253416 2.128729 2.585424 3.803375 3.731384 19 C 2.932094 3.758005 4.462387 2.333434 3.334793 20 C 4.441896 2.828565 2.968948 1.492809 2.251825 21 O 5.578245 3.376556 3.129582 2.506904 2.941105 22 O 3.090670 4.840756 5.612874 3.541857 4.515651 23 O 4.074609 3.706823 4.117404 2.365142 3.337030 11 12 13 14 15 11 C 0.000000 12 H 1.091422 0.000000 13 C 2.793531 2.706268 0.000000 14 H 3.862023 3.736589 1.126351 0.000000 15 H 2.847305 2.337390 1.122109 1.803245 0.000000 16 C 3.091249 3.305881 1.523431 2.171392 2.179251 17 H 3.201432 3.235527 2.178265 2.932016 2.290834 18 H 4.199244 4.388193 2.170756 2.264028 2.871152 19 C 1.484944 2.250716 3.930464 4.868429 4.128198 20 C 2.326336 3.353012 4.369746 5.366261 4.769788 21 O 3.534697 4.541525 5.350625 6.292678 5.824890 22 O 2.500261 2.927720 4.651806 5.462794 4.782080 23 O 2.355857 3.349777 4.706365 5.649172 5.079119 16 17 18 19 20 16 C 0.000000 17 H 1.122657 0.000000 18 H 1.125440 1.800121 0.000000 19 C 4.315056 4.593650 5.362569 0.000000 20 C 3.915934 4.050087 4.856342 2.280323 0.000000 21 O 4.650616 4.757022 5.447745 3.406381 1.219780 22 O 5.303285 5.640531 6.316473 1.221205 3.408888 23 O 4.681174 4.961668 5.662154 1.409889 1.410113 21 22 23 21 O 0.000000 22 O 4.439115 0.000000 23 O 2.233307 2.237023 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 0.851957 -0.664107 1.445332 2 1 0 0.343822 -1.200470 2.260940 3 6 0 0.860497 0.727685 1.411215 4 1 0 0.389229 1.306274 2.220768 5 6 0 1.318945 -1.343187 0.320192 6 1 0 1.142512 -2.423796 0.208567 7 6 0 1.289742 1.361573 0.248938 8 1 0 1.141223 2.451486 0.157837 9 6 0 -0.304947 0.711558 -1.043218 10 1 0 0.046772 1.341192 -1.867578 11 6 0 -0.288302 -0.696802 -1.034735 12 1 0 0.161134 -1.339015 -1.794191 13 6 0 2.444965 -0.763037 -0.461432 14 1 0 3.398519 -1.071812 0.052437 15 1 0 2.475082 -1.209993 -1.490243 16 6 0 2.397338 0.756779 -0.554882 17 1 0 2.313751 1.070909 -1.629449 18 1 0 3.368064 1.180606 -0.174517 19 6 0 -1.460196 -1.151811 -0.244362 20 6 0 -1.487641 1.128320 -0.233264 21 8 0 -1.977322 2.198812 0.086298 22 8 0 -1.937918 -2.239857 0.037205 23 8 0 -2.149043 -0.022356 0.243087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591223 0.8512900 0.6475977 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 468.0851233114 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.003426 -0.001694 -0.006348 Ang= 0.85 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) = -0.505564225786E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.000768060 -0.006770909 -0.000658917 2 1 -0.000023088 -0.000221482 0.000131511 3 6 -0.002079531 0.004894489 -0.001876976 4 1 0.000116160 0.000054526 -0.000721391 5 6 -0.001660381 0.001169124 -0.002586431 6 1 -0.000850266 -0.000736871 0.000402118 7 6 0.003302479 0.001080666 0.005339516 8 1 0.002373671 -0.001808296 0.000582534 9 6 -0.000682940 -0.001040811 -0.001996235 10 1 -0.003359722 0.001339884 0.002330891 11 6 -0.000347857 -0.000808579 0.004159570 12 1 0.000367656 -0.000551512 0.000094313 13 6 0.002096437 0.000050866 -0.001082012 14 1 0.000309036 -0.000181189 0.000193344 15 1 0.000117629 0.000196566 -0.000293696 16 6 0.000554298 0.001865324 -0.003918796 17 1 -0.000339252 0.000436920 -0.000573203 18 1 -0.000289477 0.000191531 -0.000348722 19 6 -0.000628783 0.000177659 -0.001031309 20 6 -0.001185821 -0.001322834 0.000775488 21 8 0.000536311 0.001139641 -0.000217633 22 8 -0.000176305 0.001022754 0.000678933 23 8 0.001081685 -0.000177465 0.000617105 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770909 RMS 0.001784867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005624063 RMS 0.001027876 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 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 --- -0.04664 0.00095 0.00642 0.00704 0.00965 Eigenvalues --- 0.01088 0.01543 0.01640 0.01849 0.02132 Eigenvalues --- 0.02457 0.02722 0.03036 0.03107 0.03290 Eigenvalues --- 0.03561 0.03638 0.03708 0.03867 0.04062 Eigenvalues --- 0.04200 0.04559 0.05368 0.05778 0.06219 Eigenvalues --- 0.06321 0.06503 0.06849 0.07249 0.08166 Eigenvalues --- 0.08570 0.09465 0.09822 0.09935 0.10590 Eigenvalues --- 0.11684 0.13084 0.14058 0.15576 0.22371 Eigenvalues --- 0.25866 0.27697 0.30870 0.33245 0.34320 Eigenvalues --- 0.34956 0.38120 0.39097 0.39595 0.39800 Eigenvalues --- 0.39966 0.40231 0.40665 0.40762 0.42384 Eigenvalues --- 0.43282 0.44425 0.44953 0.46492 0.59030 Eigenvalues --- 0.63631 0.94457 0.95782 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D73 D72 1 -0.56380 -0.50842 -0.16586 0.15044 0.14897 D44 D46 D45 D7 D13 1 0.13907 0.12462 0.12401 0.11901 -0.11645 RFO step: Lambda0=1.066970488D-04 Lambda=-1.38189161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02224948 RMS(Int)= 0.00031629 Iteration 2 RMS(Cart)= 0.00035591 RMS(Int)= 0.00012248 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07965 -0.00001 0.00000 0.00115 0.00115 2.08079 R2 2.63095 0.00562 0.00000 0.01506 0.01498 2.64593 R3 2.63559 -0.00200 0.00000 -0.01219 -0.01222 2.62337 R4 2.08062 0.00026 0.00000 -0.00029 -0.00029 2.08033 R5 2.63002 0.00394 0.00000 0.00161 0.00156 2.63158 R6 2.07982 0.00073 0.00000 0.00255 0.00255 2.08237 R7 4.15606 -0.00290 0.00000 0.03130 0.03124 4.18730 R8 2.81273 0.00067 0.00000 -0.00212 -0.00215 2.81058 R9 2.08579 -0.00076 0.00000 -0.00150 -0.00150 2.08428 R10 4.06850 -0.00353 0.00000 -0.02816 -0.02812 4.04038 R11 2.82744 -0.00448 0.00000 -0.02047 -0.02037 2.80708 R12 2.06985 -0.00150 0.00000 -0.00290 -0.00290 2.06695 R13 2.66165 0.00000 0.00000 -0.00515 -0.00517 2.65648 R14 2.82100 -0.00084 0.00000 0.00188 0.00186 2.82286 R15 2.06249 0.00065 0.00000 -0.00104 -0.00104 2.06145 R16 2.80614 0.00045 0.00000 0.00004 0.00006 2.80620 R17 2.12850 0.00001 0.00000 -0.00065 -0.00065 2.12785 R18 2.12048 -0.00005 0.00000 0.00084 0.00084 2.12132 R19 2.87887 0.00093 0.00000 -0.00601 -0.00590 2.87296 R20 2.12151 -0.00035 0.00000 0.00087 0.00087 2.12238 R21 2.12677 -0.00016 0.00000 0.00097 0.00097 2.12775 R22 2.30774 -0.00102 0.00000 -0.00151 -0.00151 2.30623 R23 2.66430 -0.00046 0.00000 0.00132 0.00133 2.66564 R24 2.30505 0.00118 0.00000 0.00164 0.00164 2.30669 R25 2.66473 -0.00088 0.00000 -0.00784 -0.00785 2.65688 A1 2.10391 0.00018 0.00000 -0.00919 -0.00915 2.09477 A2 2.11202 -0.00043 0.00000 -0.00428 -0.00424 2.10777 A3 2.05435 0.00027 0.00000 0.01199 0.01188 2.06622 A4 2.09982 0.00070 0.00000 -0.00078 -0.00074 2.09908 A5 2.06880 -0.00167 0.00000 -0.00761 -0.00775 2.06106 A6 2.10217 0.00095 0.00000 0.00714 0.00720 2.10937 A7 2.10158 -0.00055 0.00000 0.00204 0.00195 2.10353 A8 1.68022 0.00114 0.00000 0.00051 0.00062 1.68084 A9 2.07964 0.00045 0.00000 0.00707 0.00679 2.08643 A10 1.67995 0.00088 0.00000 0.01616 0.01610 1.69604 A11 2.03836 0.00038 0.00000 -0.00302 -0.00282 2.03554 A12 1.68584 -0.00281 0.00000 -0.03331 -0.03334 1.65250 A13 2.06824 0.00082 0.00000 0.02144 0.02141 2.08965 A14 1.70647 0.00016 0.00000 -0.00671 -0.00659 1.69988 A15 2.08618 0.00076 0.00000 0.00791 0.00774 2.09392 A16 1.72028 0.00031 0.00000 0.02045 0.02016 1.74044 A17 2.04251 -0.00089 0.00000 -0.02610 -0.02593 2.01658 A18 1.67482 -0.00208 0.00000 -0.02139 -0.02147 1.65335 A19 1.61111 -0.00205 0.00000 -0.04019 -0.04036 1.57075 A20 1.86452 0.00113 0.00000 0.02528 0.02530 1.88982 A21 1.74863 0.00005 0.00000 -0.01421 -0.01425 1.73438 A22 2.18405 0.00025 0.00000 0.01852 0.01862 2.20267 A23 2.09702 -0.00001 0.00000 -0.00374 -0.00450 2.09252 A24 1.86006 0.00034 0.00000 0.00242 0.00252 1.86258 A25 1.88202 0.00019 0.00000 -0.01938 -0.01943 1.86259 A26 1.52559 -0.00018 0.00000 -0.01054 -0.01038 1.51522 A27 1.73024 -0.00004 0.00000 -0.00311 -0.00322 1.72702 A28 2.20067 0.00013 0.00000 0.00779 0.00735 2.20802 A29 1.87577 -0.00052 0.00000 -0.00338 -0.00346 1.87231 A30 2.11185 0.00044 0.00000 0.01170 0.01154 2.12340 A31 1.86923 0.00018 0.00000 0.00238 0.00235 1.87159 A32 1.92466 -0.00028 0.00000 -0.00284 -0.00271 1.92195 A33 1.97949 0.00035 0.00000 0.00062 0.00037 1.97985 A34 1.86124 0.00005 0.00000 0.00074 0.00072 1.86196 A35 1.90492 -0.00044 0.00000 0.00605 0.00612 1.91104 A36 1.91981 0.00012 0.00000 -0.00651 -0.00645 1.91336 A37 1.97517 0.00115 0.00000 0.01363 0.01354 1.98871 A38 1.92410 -0.00086 0.00000 -0.00325 -0.00330 1.92080 A39 1.88043 -0.00050 0.00000 -0.00475 -0.00466 1.87577 A40 1.91791 0.00002 0.00000 -0.00460 -0.00447 1.91344 A41 1.90498 -0.00023 0.00000 -0.00097 -0.00105 1.90393 A42 1.85703 0.00037 0.00000 -0.00089 -0.00093 1.85610 A43 2.35244 0.00039 0.00000 0.00231 0.00228 2.35471 A44 1.90089 -0.00015 0.00000 0.00213 0.00215 1.90304 A45 2.02963 -0.00024 0.00000 -0.00425 -0.00428 2.02535 A46 2.35351 -0.00043 0.00000 -0.00582 -0.00582 2.34769 A47 1.90400 0.00001 0.00000 0.00017 0.00012 1.90412 A48 2.02567 0.00043 0.00000 0.00564 0.00564 2.03131 A49 1.88362 0.00032 0.00000 -0.00119 -0.00119 1.88244 D1 0.03866 -0.00043 0.00000 -0.01135 -0.01138 0.02728 D2 -2.93517 -0.00039 0.00000 -0.00368 -0.00368 -2.93885 D3 3.01002 -0.00034 0.00000 -0.02131 -0.02139 2.98863 D4 0.03618 -0.00030 0.00000 -0.01365 -0.01369 0.02249 D5 0.05164 -0.00044 0.00000 -0.01855 -0.01855 0.03309 D6 1.81518 0.00118 0.00000 0.00132 0.00135 1.81653 D7 -2.70247 -0.00132 0.00000 -0.03566 -0.03574 -2.73820 D8 -2.91888 -0.00059 0.00000 -0.00804 -0.00798 -2.92686 D9 -1.15534 0.00103 0.00000 0.01183 0.01192 -1.14342 D10 0.61020 -0.00147 0.00000 -0.02515 -0.02517 0.58503 D11 2.96761 -0.00013 0.00000 0.03344 0.03325 3.00086 D12 1.14912 -0.00082 0.00000 0.00751 0.00736 1.15648 D13 -0.62076 0.00134 0.00000 0.03475 0.03475 -0.58601 D14 -0.00599 -0.00007 0.00000 0.04190 0.04179 0.03580 D15 -1.82448 -0.00076 0.00000 0.01598 0.01590 -1.80857 D16 2.68883 0.00140 0.00000 0.04321 0.04329 2.73212 D17 0.98976 0.00014 0.00000 -0.01199 -0.01189 0.97786 D18 -3.07306 0.00025 0.00000 -0.01121 -0.01110 -3.08416 D19 -0.96134 0.00066 0.00000 -0.00117 -0.00114 -0.96249 D20 3.11249 -0.00003 0.00000 -0.00663 -0.00650 3.10599 D21 -0.95032 0.00008 0.00000 -0.00584 -0.00571 -0.95603 D22 1.16139 0.00049 0.00000 0.00419 0.00425 1.16564 D23 -1.11164 0.00000 0.00000 -0.01284 -0.01275 -1.12439 D24 1.10873 0.00011 0.00000 -0.01206 -0.01197 1.09677 D25 -3.06274 0.00052 0.00000 -0.00202 -0.00201 -3.06475 D26 1.45753 0.00053 0.00000 0.05112 0.05110 1.50862 D27 -2.80699 0.00055 0.00000 0.05184 0.05185 -2.75514 D28 -0.64511 0.00075 0.00000 0.04155 0.04159 -0.60353 D29 -1.31037 -0.00011 0.00000 0.03360 0.03362 -1.27675 D30 0.70830 -0.00010 0.00000 0.03433 0.03437 0.74267 D31 2.87017 0.00010 0.00000 0.02403 0.02411 2.89428 D32 -3.06336 0.00031 0.00000 0.03363 0.03354 -3.02982 D33 -1.04469 0.00032 0.00000 0.03436 0.03429 -1.01040 D34 1.11719 0.00053 0.00000 0.02406 0.02403 1.14121 D35 3.03084 -0.00012 0.00000 -0.01920 -0.01899 3.01185 D36 -1.02047 -0.00037 0.00000 -0.00856 -0.00874 -1.02920 D37 0.91555 0.00037 0.00000 -0.00371 -0.00400 0.91154 D38 0.92765 -0.00109 0.00000 -0.04485 -0.04468 0.88296 D39 -3.12366 -0.00135 0.00000 -0.03421 -0.03443 3.12510 D40 -1.18764 -0.00061 0.00000 -0.02936 -0.02970 -1.21734 D41 -1.14125 0.00024 0.00000 -0.01717 -0.01683 -1.15809 D42 1.09063 -0.00002 0.00000 -0.00653 -0.00658 1.08405 D43 3.02664 0.00072 0.00000 -0.00168 -0.00185 3.02479 D44 0.53075 -0.00096 0.00000 -0.01287 -0.01299 0.51776 D45 2.68656 -0.00075 0.00000 -0.01146 -0.01151 2.67506 D46 -1.57697 -0.00105 0.00000 -0.01693 -0.01695 -1.59393 D47 -3.05118 0.00090 0.00000 0.00018 -0.00007 -3.05126 D48 -0.89537 0.00111 0.00000 0.00159 0.00141 -0.89396 D49 1.12428 0.00082 0.00000 -0.00388 -0.00404 1.12024 D50 -1.25719 -0.00007 0.00000 0.00607 0.00603 -1.25116 D51 0.89863 0.00014 0.00000 0.00748 0.00751 0.90614 D52 2.91828 -0.00016 0.00000 0.00201 0.00206 2.92034 D53 0.02124 0.00069 0.00000 0.00753 0.00756 0.02880 D54 -1.72621 0.00071 0.00000 0.03333 0.03347 -1.69274 D55 1.87179 0.00050 0.00000 -0.00556 -0.00550 1.86629 D56 1.85959 -0.00098 0.00000 -0.01574 -0.01584 1.84375 D57 0.11213 -0.00096 0.00000 0.01006 0.01007 0.12220 D58 -2.57305 -0.00117 0.00000 -0.02883 -0.02890 -2.60195 D59 -1.83631 0.00004 0.00000 0.01235 0.01230 -1.82401 D60 2.69942 0.00006 0.00000 0.03815 0.03821 2.73763 D61 0.01423 -0.00015 0.00000 -0.00074 -0.00075 0.01348 D62 1.20501 -0.00109 0.00000 -0.01355 -0.01353 1.19148 D63 -1.93716 -0.00133 0.00000 -0.02531 -0.02530 -1.96246 D64 -0.51813 0.00131 0.00000 0.04395 0.04384 -0.47429 D65 2.62288 0.00107 0.00000 0.03218 0.03207 2.65495 D66 -3.13868 0.00026 0.00000 0.00917 0.00918 -3.12950 D67 0.00234 0.00002 0.00000 -0.00259 -0.00259 -0.00025 D68 -1.23658 0.00035 0.00000 -0.00985 -0.00985 -1.24643 D69 1.92967 0.00026 0.00000 -0.01958 -0.01960 1.91007 D70 3.09056 0.00031 0.00000 0.01357 0.01360 3.10416 D71 -0.02637 0.00023 0.00000 0.00384 0.00385 -0.02253 D72 0.37746 0.00020 0.00000 -0.02200 -0.02203 0.35543 D73 -2.73947 0.00011 0.00000 -0.03173 -0.03178 -2.77125 D74 0.07984 -0.00004 0.00000 -0.01952 -0.01967 0.06017 D75 -2.07937 0.00023 0.00000 -0.02162 -0.02173 -2.10110 D76 2.17359 -0.00009 0.00000 -0.01738 -0.01750 2.15609 D77 -2.00248 -0.00018 0.00000 -0.02711 -0.02716 -2.02963 D78 2.12149 0.00009 0.00000 -0.02921 -0.02921 2.09228 D79 0.09127 -0.00023 0.00000 -0.02497 -0.02498 0.06628 D80 2.24436 -0.00005 0.00000 -0.02781 -0.02787 2.21649 D81 0.08515 0.00022 0.00000 -0.02990 -0.02993 0.05522 D82 -1.94508 -0.00010 0.00000 -0.02566 -0.02570 -1.97078 D83 0.02767 -0.00020 0.00000 -0.00540 -0.00542 0.02225 D84 -3.09441 -0.00028 0.00000 -0.01319 -0.01319 -3.10759 D85 -0.01882 0.00011 0.00000 0.00500 0.00500 -0.01383 D86 3.12231 -0.00008 0.00000 -0.00429 -0.00438 3.11794 Item Value Threshold Converged? Maximum Force 0.005624 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.100131 0.001800 NO RMS Displacement 0.022275 0.001200 NO Predicted change in Energy=-6.744298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189837 0.910694 1.111988 2 1 0 -3.076966 0.714249 0.490015 3 6 0 -1.738489 2.223596 1.293740 4 1 0 -2.282135 3.065364 0.837922 5 6 0 -1.380278 -0.131197 1.543560 6 1 0 -1.596566 -1.169225 1.243561 7 6 0 -0.486819 2.412214 1.874255 8 1 0 -0.046785 3.422989 1.909100 9 6 0 0.679433 1.565038 0.295165 10 1 0 1.594935 1.896156 0.793736 11 6 0 0.269855 0.233050 0.110294 12 1 0 0.745914 -0.656026 0.526126 13 6 0 -0.533300 0.050558 2.752542 14 1 0 -1.166121 -0.212832 3.645882 15 1 0 0.321855 -0.676507 2.737774 16 6 0 0.001640 1.465014 2.909030 17 1 0 1.124575 1.445381 2.913832 18 1 0 -0.312543 1.868612 3.912110 19 6 0 -0.506985 0.182032 -1.154250 20 6 0 0.134344 2.345889 -0.855733 21 8 0 0.191035 3.515730 -1.199601 22 8 0 -1.053587 -0.701391 -1.794700 23 8 0 -0.583028 1.480464 -1.700207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101108 0.000000 3 C 1.400164 2.171548 0.000000 4 H 2.173990 2.506100 1.100861 0.000000 5 C 1.388228 2.168752 2.394947 3.395478 0.000000 6 H 2.166875 2.511353 3.396158 4.308862 1.101945 7 C 2.394971 3.392354 1.392571 2.173419 2.715984 8 H 3.397011 4.305005 2.163117 2.504417 3.813668 9 C 3.054191 3.856468 2.697628 3.363993 2.945864 10 H 3.923891 4.828645 3.386582 4.049774 3.677539 11 C 2.740926 3.402492 3.065332 3.881250 2.215822 12 H 3.378829 4.061203 3.879911 4.807811 2.414811 13 C 2.485029 3.468394 2.881437 3.976588 1.487294 14 H 2.954814 3.803986 3.434583 4.458329 2.114777 15 H 3.386884 4.305648 3.839381 4.938805 2.149597 16 C 2.887768 3.986615 2.492520 3.473649 2.514377 17 H 3.810231 4.905343 3.380451 4.305743 3.261523 18 H 3.504643 4.548112 3.002532 3.842153 3.278616 19 C 2.915266 3.097042 3.417198 3.928550 2.852882 20 C 3.366531 3.845231 2.853541 3.037348 3.766516 21 O 4.218792 4.624168 3.407261 3.235877 4.826390 22 O 3.512651 3.364226 4.308491 4.756939 3.402327 23 O 3.288604 3.406448 3.294094 3.441071 3.708786 6 7 8 9 10 6 H 0.000000 7 C 3.802107 0.000000 8 H 4.892156 1.102955 0.000000 9 C 3.681823 2.138078 2.565963 0.000000 10 H 4.447986 2.401570 2.504097 1.093781 0.000000 11 C 2.595032 2.903941 3.675824 1.405747 2.233575 12 H 2.503057 3.570880 4.379424 2.234030 2.702978 13 C 2.212562 2.520113 3.510183 3.130986 3.431113 14 H 2.621282 3.238978 4.181928 4.218317 4.495108 15 H 2.481085 3.307539 4.198627 3.334475 3.466787 16 C 3.502465 1.485443 2.199062 2.702166 2.683084 17 H 4.126812 2.147574 2.508487 2.658926 2.217937 18 H 4.242443 2.116301 2.549268 3.762774 3.655611 19 C 2.960165 3.761112 4.483269 2.328325 3.339303 20 C 4.445122 2.800549 2.972752 1.493792 2.248629 21 O 5.577935 3.335540 3.119164 2.505605 2.927003 22 O 3.121653 4.845306 5.634030 3.536607 4.523485 23 O 4.088261 3.695158 4.133770 2.362725 3.337076 11 12 13 14 15 11 C 0.000000 12 H 1.090874 0.000000 13 C 2.767641 2.663189 0.000000 14 H 3.842033 3.685807 1.126008 0.000000 15 H 2.780944 2.252028 1.122555 1.803809 0.000000 16 C 3.069625 3.275818 1.520307 2.172966 2.172090 17 H 3.171770 3.203192 2.172578 2.921105 2.275470 18 H 4.179481 4.354196 2.167638 2.265366 2.873875 19 C 1.484976 2.257380 3.909093 4.861239 4.070862 20 C 2.327158 3.360811 4.328273 5.338801 4.699290 21 O 3.535255 4.548579 5.305800 6.262807 5.752816 22 O 2.500735 2.937089 4.638268 5.463632 4.736642 23 O 2.358255 3.359649 4.676974 5.638078 5.016674 16 17 18 19 20 16 C 0.000000 17 H 1.123117 0.000000 18 H 1.125954 1.800275 0.000000 19 C 4.291269 4.561506 5.343255 0.000000 20 C 3.868720 4.000137 4.812466 2.276553 0.000000 21 O 4.595885 4.698742 5.394088 3.406293 1.220650 22 O 5.285062 5.614560 6.302518 1.220404 3.402757 23 O 4.646197 4.920010 5.632223 1.410595 1.405959 21 22 23 21 O 0.000000 22 O 4.437041 0.000000 23 O 2.234298 2.234020 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 0.840949 -0.655107 1.456894 2 1 0 0.320153 -1.175411 2.275731 3 6 0 0.846260 0.744171 1.407379 4 1 0 0.353029 1.329290 2.198741 5 6 0 1.308454 -1.356306 0.353746 6 1 0 1.137464 -2.441420 0.266722 7 6 0 1.295917 1.357295 0.240699 8 1 0 1.188037 2.448262 0.119614 9 6 0 -0.279530 0.694025 -1.043597 10 1 0 0.102566 1.335017 -1.843276 11 6 0 -0.289484 -0.711681 -1.039423 12 1 0 0.174767 -1.366217 -1.778382 13 6 0 2.415881 -0.788561 -0.460695 14 1 0 3.382134 -1.110451 0.019548 15 1 0 2.404467 -1.233253 -1.491350 16 6 0 2.378514 0.728138 -0.558480 17 1 0 2.290226 1.034783 -1.635310 18 1 0 3.357149 1.145114 -0.189456 19 6 0 -1.471511 -1.141963 -0.250232 20 6 0 -1.455100 1.134473 -0.233993 21 8 0 -1.922357 2.218490 0.076752 22 8 0 -1.967986 -2.218170 0.040761 23 8 0 -2.141168 0.000603 0.235443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570149 0.8607384 0.6532853 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 468.8562276364 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003829 0.001032 0.005523 Ang= 0.78 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) = -0.510873829152E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000221296 -0.001112373 -0.002645028 2 1 -0.000150005 0.000071072 0.000347730 3 6 0.001407729 0.000284522 -0.000015189 4 1 0.000154458 -0.000168592 0.000105073 5 6 -0.002775309 -0.000140869 0.000123230 6 1 -0.000295675 0.000187199 0.000155171 7 6 -0.005564201 0.004508584 0.002094277 8 1 0.000925119 -0.000131977 -0.001962055 9 6 0.001661342 -0.001419546 -0.005860526 10 1 -0.001065453 0.000174394 0.001478278 11 6 0.000823093 0.002637357 0.002060359 12 1 0.000293026 -0.000628162 -0.000743931 13 6 0.001904474 -0.001941112 -0.000780317 14 1 0.000263793 0.000090735 0.000319963 15 1 -0.000180858 -0.000477222 0.000321979 16 6 0.002716461 -0.001511039 0.004426574 17 1 0.000167779 0.000339637 0.000350810 18 1 -0.000136087 -0.000079938 0.000437739 19 6 -0.000970051 -0.000651090 -0.000054250 20 6 0.001541758 0.001168282 0.000447172 21 8 -0.000062204 -0.000057497 -0.000012774 22 8 -0.000405851 -0.000477291 -0.000102860 23 8 -0.000032043 -0.000665071 -0.000491425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005860526 RMS 0.001610270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005141760 RMS 0.000668313 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 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 --- -0.05192 -0.00404 0.00629 0.00766 0.00992 Eigenvalues --- 0.01080 0.01603 0.01679 0.02105 0.02138 Eigenvalues --- 0.02634 0.02722 0.03038 0.03120 0.03286 Eigenvalues --- 0.03613 0.03652 0.03811 0.03868 0.04007 Eigenvalues --- 0.04251 0.04559 0.05648 0.05773 0.06139 Eigenvalues --- 0.06310 0.06466 0.06857 0.07252 0.08163 Eigenvalues --- 0.08623 0.09422 0.09794 0.09944 0.10612 Eigenvalues --- 0.11665 0.13075 0.14055 0.15611 0.22501 Eigenvalues --- 0.25878 0.27680 0.31143 0.33228 0.34319 Eigenvalues --- 0.34978 0.38202 0.39114 0.39595 0.39800 Eigenvalues --- 0.39965 0.40232 0.40669 0.40771 0.42381 Eigenvalues --- 0.43306 0.44432 0.45009 0.46493 0.59006 Eigenvalues --- 0.63609 0.94458 0.95783 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D73 D72 1 0.57231 0.51454 0.17946 -0.16306 -0.16127 D7 D44 D10 D13 D57 1 -0.13117 -0.12832 -0.12595 0.12362 0.11928 RFO step: Lambda0=8.585465837D-05 Lambda=-4.53234569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07743531 RMS(Int)= 0.00279188 Iteration 2 RMS(Cart)= 0.00348458 RMS(Int)= 0.00079939 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00079936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08079 -0.00009 0.00000 0.00004 0.00004 2.08083 R2 2.64593 0.00116 0.00000 0.00118 0.00152 2.64744 R3 2.62337 0.00013 0.00000 -0.00537 -0.00579 2.61758 R4 2.08033 -0.00025 0.00000 -0.00029 -0.00029 2.08004 R5 2.63158 -0.00035 0.00000 0.00046 0.00119 2.63277 R6 2.08237 -0.00016 0.00000 0.00505 0.00505 2.08743 R7 4.18730 0.00098 0.00000 -0.06508 -0.06490 4.12240 R8 2.81058 0.00230 0.00000 0.00546 0.00580 2.81637 R9 2.08428 0.00019 0.00000 -0.00095 -0.00095 2.08333 R10 4.04038 0.00299 0.00000 0.12739 0.12684 4.16722 R11 2.80708 0.00514 0.00000 0.02894 0.02875 2.83583 R12 2.06695 -0.00017 0.00000 -0.00103 -0.00103 2.06591 R13 2.65648 -0.00015 0.00000 0.00059 -0.00035 2.65613 R14 2.82286 -0.00014 0.00000 -0.00121 -0.00153 2.82133 R15 2.06145 0.00036 0.00000 0.00575 0.00575 2.06720 R16 2.80620 0.00065 0.00000 -0.00070 -0.00067 2.80552 R17 2.12785 0.00008 0.00000 -0.00214 -0.00214 2.12570 R18 2.12132 0.00017 0.00000 0.00398 0.00398 2.12530 R19 2.87296 0.00164 0.00000 -0.01263 -0.01242 2.86054 R20 2.12238 0.00016 0.00000 0.00112 0.00112 2.12350 R21 2.12775 0.00040 0.00000 0.00270 0.00270 2.13045 R22 2.30623 0.00058 0.00000 0.00172 0.00172 2.30795 R23 2.66564 0.00008 0.00000 -0.01143 -0.01092 2.65472 R24 2.30669 -0.00005 0.00000 -0.00095 -0.00095 2.30574 R25 2.65688 0.00103 0.00000 0.01778 0.01806 2.67494 A1 2.09477 0.00021 0.00000 0.00223 0.00278 2.09755 A2 2.10777 0.00028 0.00000 0.00296 0.00349 2.11127 A3 2.06622 -0.00044 0.00000 -0.00239 -0.00367 2.06255 A4 2.09908 -0.00038 0.00000 -0.00208 -0.00222 2.09687 A5 2.06106 0.00078 0.00000 -0.00634 -0.00650 2.05455 A6 2.10937 -0.00040 0.00000 0.00471 0.00471 2.11408 A7 2.10353 -0.00020 0.00000 -0.00379 -0.00367 2.09986 A8 1.68084 -0.00052 0.00000 0.02247 0.02270 1.70354 A9 2.08643 0.00090 0.00000 0.03059 0.03018 2.11661 A10 1.69604 0.00024 0.00000 0.01591 0.01570 1.71175 A11 2.03554 -0.00060 0.00000 -0.02780 -0.02736 2.00818 A12 1.65250 0.00003 0.00000 -0.03659 -0.03725 1.61525 A13 2.08965 -0.00006 0.00000 0.00926 0.00881 2.09846 A14 1.69988 -0.00090 0.00000 -0.03838 -0.03857 1.66132 A15 2.09392 0.00043 0.00000 0.00531 0.00517 2.09908 A16 1.74044 -0.00040 0.00000 -0.00742 -0.00668 1.73376 A17 2.01658 0.00007 0.00000 -0.01074 -0.01013 2.00645 A18 1.65335 0.00030 0.00000 0.03849 0.03799 1.69134 A19 1.57075 -0.00037 0.00000 -0.08078 -0.07840 1.49236 A20 1.88982 -0.00054 0.00000 -0.04064 -0.04184 1.84798 A21 1.73438 0.00048 0.00000 0.08841 0.08895 1.82333 A22 2.20267 0.00011 0.00000 0.04201 0.03850 2.24118 A23 2.09252 -0.00014 0.00000 -0.00555 -0.00419 2.08833 A24 1.86258 0.00027 0.00000 -0.01173 -0.01079 1.85179 A25 1.86259 0.00073 0.00000 0.02848 0.02687 1.88946 A26 1.51522 -0.00026 0.00000 -0.02046 -0.02077 1.49444 A27 1.72702 -0.00048 0.00000 -0.01715 -0.01612 1.71090 A28 2.20802 0.00039 0.00000 0.00815 0.00859 2.21661 A29 1.87231 0.00015 0.00000 0.01586 0.01565 1.88795 A30 2.12340 -0.00058 0.00000 -0.02109 -0.02120 2.10220 A31 1.87159 0.00007 0.00000 0.02249 0.02334 1.89493 A32 1.92195 -0.00013 0.00000 -0.02121 -0.02094 1.90101 A33 1.97985 0.00040 0.00000 0.00639 0.00458 1.98444 A34 1.86196 -0.00013 0.00000 -0.00921 -0.00934 1.85261 A35 1.91104 -0.00055 0.00000 -0.00462 -0.00452 1.90651 A36 1.91336 0.00030 0.00000 0.00549 0.00621 1.91957 A37 1.98871 -0.00147 0.00000 -0.01198 -0.01436 1.97434 A38 1.92080 0.00031 0.00000 0.01088 0.01202 1.93282 A39 1.87577 0.00066 0.00000 -0.01526 -0.01505 1.86072 A40 1.91344 0.00057 0.00000 0.01038 0.01092 1.92436 A41 1.90393 0.00034 0.00000 -0.00105 -0.00048 1.90346 A42 1.85610 -0.00034 0.00000 0.00772 0.00742 1.86352 A43 2.35471 0.00000 0.00000 -0.00118 -0.00112 2.35360 A44 1.90304 -0.00030 0.00000 -0.00861 -0.00879 1.89425 A45 2.02535 0.00030 0.00000 0.00967 0.00975 2.03510 A46 2.34769 0.00021 0.00000 0.00194 0.00229 2.34998 A47 1.90412 -0.00028 0.00000 0.00068 -0.00001 1.90411 A48 2.03131 0.00008 0.00000 -0.00265 -0.00231 2.02901 A49 1.88244 0.00016 0.00000 0.00377 0.00390 1.88634 D1 0.02728 -0.00031 0.00000 -0.05652 -0.05662 -0.02934 D2 -2.93885 -0.00026 0.00000 -0.03346 -0.03339 -2.97224 D3 2.98863 0.00006 0.00000 -0.03888 -0.03937 2.94925 D4 0.02249 0.00011 0.00000 -0.01582 -0.01614 0.00635 D5 0.03309 0.00012 0.00000 -0.02030 -0.02017 0.01292 D6 1.81653 0.00002 0.00000 0.01175 0.01187 1.82840 D7 -2.73820 -0.00007 0.00000 -0.01148 -0.01183 -2.75003 D8 -2.92686 -0.00025 0.00000 -0.03799 -0.03747 -2.96433 D9 -1.14342 -0.00034 0.00000 -0.00594 -0.00543 -1.14885 D10 0.58503 -0.00043 0.00000 -0.02917 -0.02913 0.55590 D11 3.00086 -0.00087 0.00000 -0.01160 -0.01204 2.98882 D12 1.15648 0.00018 0.00000 0.01864 0.01767 1.17416 D13 -0.58601 0.00027 0.00000 -0.00458 -0.00463 -0.59063 D14 0.03580 -0.00083 0.00000 0.01232 0.01217 0.04797 D15 -1.80857 0.00023 0.00000 0.04257 0.04189 -1.76669 D16 2.73212 0.00031 0.00000 0.01935 0.01959 2.75171 D17 0.97786 -0.00005 0.00000 -0.06478 -0.06550 0.91237 D18 -3.08416 0.00039 0.00000 -0.05851 -0.05933 3.13969 D19 -0.96249 -0.00024 0.00000 -0.08349 -0.08376 -1.04625 D20 3.10599 -0.00032 0.00000 -0.06048 -0.06039 3.04561 D21 -0.95603 0.00012 0.00000 -0.05421 -0.05422 -1.01025 D22 1.16564 -0.00052 0.00000 -0.07919 -0.07865 1.08699 D23 -1.12439 -0.00089 0.00000 -0.09309 -0.09285 -1.21724 D24 1.09677 -0.00045 0.00000 -0.08682 -0.08669 1.01008 D25 -3.06475 -0.00109 0.00000 -0.11180 -0.11112 3.10732 D26 1.50862 0.00022 0.00000 0.10939 0.10996 1.61859 D27 -2.75514 0.00003 0.00000 0.09993 0.10063 -2.65451 D28 -0.60353 0.00061 0.00000 0.09564 0.09620 -0.50732 D29 -1.27675 -0.00003 0.00000 0.11348 0.11375 -1.16300 D30 0.74267 -0.00022 0.00000 0.10402 0.10442 0.84709 D31 2.89428 0.00036 0.00000 0.09973 0.09999 2.99427 D32 -3.02982 -0.00021 0.00000 0.11955 0.11907 -2.91076 D33 -1.01040 -0.00040 0.00000 0.11009 0.10973 -0.90067 D34 1.14121 0.00019 0.00000 0.10580 0.10530 1.24652 D35 3.01185 -0.00006 0.00000 -0.08557 -0.08752 2.92432 D36 -1.02920 -0.00023 0.00000 -0.08472 -0.08300 -1.11220 D37 0.91154 0.00011 0.00000 -0.07301 -0.07267 0.83887 D38 0.88296 0.00036 0.00000 -0.08248 -0.08485 0.79811 D39 3.12510 0.00019 0.00000 -0.08163 -0.08033 3.04477 D40 -1.21734 0.00053 0.00000 -0.06992 -0.07000 -1.28734 D41 -1.15809 0.00029 0.00000 -0.07910 -0.08217 -1.24025 D42 1.08405 0.00012 0.00000 -0.07825 -0.07764 1.00640 D43 3.02479 0.00045 0.00000 -0.06653 -0.06731 2.95748 D44 0.51776 -0.00042 0.00000 0.07346 0.07355 0.59131 D45 2.67506 -0.00051 0.00000 0.08678 0.08662 2.76168 D46 -1.59393 -0.00038 0.00000 0.09316 0.09324 -1.50069 D47 -3.05126 0.00064 0.00000 0.08491 0.08501 -2.96625 D48 -0.89396 0.00055 0.00000 0.09823 0.09808 -0.79588 D49 1.12024 0.00067 0.00000 0.10461 0.10469 1.22494 D50 -1.25116 0.00036 0.00000 0.09408 0.09463 -1.15653 D51 0.90614 0.00027 0.00000 0.10740 0.10770 1.01383 D52 2.92034 0.00040 0.00000 0.11379 0.11431 3.03465 D53 0.02880 0.00042 0.00000 0.08366 0.08273 0.11153 D54 -1.69274 0.00002 0.00000 0.08449 0.08488 -1.60786 D55 1.86629 0.00024 0.00000 0.08226 0.08222 1.94851 D56 1.84375 -0.00046 0.00000 -0.03703 -0.03951 1.80424 D57 0.12220 -0.00086 0.00000 -0.03621 -0.03735 0.08485 D58 -2.60195 -0.00064 0.00000 -0.03844 -0.04002 -2.64197 D59 -1.82401 -0.00002 0.00000 0.00546 0.00450 -1.81951 D60 2.73763 -0.00042 0.00000 0.00629 0.00666 2.74429 D61 0.01348 -0.00020 0.00000 0.00405 0.00399 0.01747 D62 1.19148 0.00011 0.00000 0.01165 0.01276 1.20424 D63 -1.96246 0.00040 0.00000 0.00898 0.00988 -1.95258 D64 -0.47429 0.00028 0.00000 0.05530 0.05393 -0.42036 D65 2.65495 0.00058 0.00000 0.05263 0.05105 2.70600 D66 -3.12950 -0.00021 0.00000 -0.00133 -0.00111 -3.13061 D67 -0.00025 0.00009 0.00000 -0.00400 -0.00399 -0.00425 D68 -1.24643 0.00058 0.00000 0.01508 0.01409 -1.23235 D69 1.91007 0.00090 0.00000 0.02586 0.02451 1.93457 D70 3.10416 -0.00006 0.00000 -0.01364 -0.01314 3.09101 D71 -0.02253 0.00025 0.00000 -0.00286 -0.00273 -0.02525 D72 0.35543 -0.00012 0.00000 -0.02362 -0.02344 0.33199 D73 -2.77125 0.00019 0.00000 -0.01284 -0.01302 -2.78427 D74 0.06017 -0.00032 0.00000 -0.11254 -0.11190 -0.05173 D75 -2.10110 -0.00010 0.00000 -0.12614 -0.12560 -2.22670 D76 2.15609 -0.00020 0.00000 -0.14063 -0.14047 2.01562 D77 -2.02963 -0.00028 0.00000 -0.14208 -0.14157 -2.17120 D78 2.09228 -0.00006 0.00000 -0.15569 -0.15526 1.93702 D79 0.06628 -0.00017 0.00000 -0.17017 -0.17013 -0.10385 D80 2.21649 0.00002 0.00000 -0.13145 -0.13123 2.08526 D81 0.05522 0.00024 0.00000 -0.14506 -0.14493 -0.08971 D82 -1.97078 0.00014 0.00000 -0.15955 -0.15980 -2.13057 D83 0.02225 -0.00020 0.00000 0.00013 -0.00003 0.02222 D84 -3.10759 0.00006 0.00000 0.00870 0.00830 -3.09929 D85 -0.01383 0.00006 0.00000 0.00221 0.00233 -0.01150 D86 3.11794 0.00030 0.00000 0.00011 0.00007 3.11801 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.315886 0.001800 NO RMS Displacement 0.077491 0.001200 NO Predicted change in Energy=-2.442398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189559 0.974051 1.111764 2 1 0 -3.085812 0.803113 0.495325 3 6 0 -1.726009 2.277206 1.334514 4 1 0 -2.239901 3.133357 0.871396 5 6 0 -1.389648 -0.082518 1.514863 6 1 0 -1.635588 -1.115616 1.210880 7 6 0 -0.481583 2.427215 1.942720 8 1 0 -0.011998 3.422518 2.007998 9 6 0 0.667535 1.599636 0.252295 10 1 0 1.546245 1.998285 0.766211 11 6 0 0.260559 0.259869 0.129784 12 1 0 0.723649 -0.614222 0.596864 13 6 0 -0.500936 0.030434 2.705916 14 1 0 -1.058448 -0.349080 3.606188 15 1 0 0.379240 -0.656473 2.570614 16 6 0 -0.020237 1.440393 2.974863 17 1 0 1.099281 1.458252 3.070171 18 1 0 -0.436452 1.789085 3.962877 19 6 0 -0.500262 0.121123 -1.137495 20 6 0 0.128908 2.307269 -0.946929 21 8 0 0.179592 3.454106 -1.360394 22 8 0 -1.022634 -0.809698 -1.731054 23 8 0 -0.575796 1.381550 -1.753231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101129 0.000000 3 C 1.400967 2.173994 0.000000 4 H 2.173227 2.507396 1.100708 0.000000 5 C 1.385165 2.168125 2.390389 3.388042 0.000000 6 H 2.164120 2.509320 3.396278 4.305139 1.104620 7 C 2.391517 3.393327 1.393203 2.176707 2.703035 8 H 3.397057 4.312516 2.168676 2.517743 3.798207 9 C 3.048447 3.844623 2.712813 3.344962 2.942061 10 H 3.889047 4.791426 3.332928 3.954029 3.675553 11 C 2.734487 3.409829 3.076926 3.880622 2.181481 12 H 3.357754 4.065850 3.860740 4.785640 2.364626 13 C 2.506627 3.487883 2.903366 4.002198 1.490361 14 H 3.041749 3.887829 3.536032 4.582825 2.134102 15 H 3.374252 4.294624 3.816607 4.910199 2.138458 16 C 2.897338 3.993993 2.510111 3.495369 2.515182 17 H 3.858274 4.957221 3.415473 4.334827 3.314773 18 H 3.444781 4.473831 2.968083 3.823186 3.225563 19 C 2.939451 3.133094 3.501710 4.016907 2.804902 20 C 3.375052 3.831059 2.940511 3.098384 3.752001 21 O 4.227897 4.597208 3.504131 3.307221 4.820510 22 O 3.553180 3.437241 4.406974 4.878747 3.346560 23 O 3.313378 3.419177 3.414580 3.567456 3.672367 6 7 8 9 10 6 H 0.000000 7 C 3.797232 0.000000 8 H 4.885295 1.102452 0.000000 9 C 3.687255 2.205198 2.620526 0.000000 10 H 4.474167 2.383325 2.449202 1.093234 0.000000 11 C 2.579942 2.921455 3.688404 1.405565 2.253911 12 H 2.488857 3.537549 4.339095 2.241215 2.744183 13 C 2.199091 2.515432 3.497482 3.138148 3.438872 14 H 2.580343 3.287508 4.227791 4.245599 4.512208 15 H 2.473706 3.262575 4.136154 3.247729 3.415481 16 C 3.500597 1.500658 2.205383 2.812608 2.764643 17 H 4.190617 2.170061 2.494292 2.854263 2.408245 18 H 4.177165 2.119028 2.582598 3.875964 3.767429 19 C 2.886754 3.847873 4.586037 2.341210 3.366901 20 C 4.414264 2.955868 3.161523 1.492984 2.244808 21 O 5.548755 3.521679 3.373984 2.505577 2.917122 22 O 3.020641 4.926150 5.737033 3.548976 4.551949 23 O 4.018077 3.842179 4.316279 2.369719 3.351269 11 12 13 14 15 11 C 0.000000 12 H 1.093916 0.000000 13 C 2.696103 2.522556 0.000000 14 H 3.767756 3.507449 1.124874 0.000000 15 H 2.609870 2.004019 1.124659 1.798291 0.000000 16 C 3.093050 3.229503 1.513733 2.163023 2.172521 17 H 3.284121 3.248614 2.175325 2.865233 2.289121 18 H 4.185323 4.295552 2.162629 2.255185 2.929933 19 C 1.484619 2.246484 3.844480 4.799498 3.889505 20 C 2.317000 3.357399 4.350167 5.403414 4.606468 21 O 3.525668 4.547324 5.359060 6.376825 5.691181 22 O 2.500655 2.916662 4.545843 5.357201 4.526928 23 O 2.345933 3.345835 4.659947 5.652557 4.874553 16 17 18 19 20 16 C 0.000000 17 H 1.123710 0.000000 18 H 1.127383 1.806890 0.000000 19 C 4.345386 4.695839 5.366559 0.000000 20 C 4.019225 4.218951 4.969340 2.282850 0.000000 21 O 4.784289 4.945621 5.611508 3.408909 1.220146 22 O 5.311625 5.718206 6.286345 1.221316 3.414145 23 O 4.760985 5.106562 5.732311 1.404817 1.415517 21 22 23 21 O 0.000000 22 O 4.445533 0.000000 23 O 2.240630 2.236453 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 0.842356 -0.563057 1.488477 2 1 0 0.320578 -1.027185 2.339839 3 6 0 0.921536 0.831955 1.386582 4 1 0 0.438613 1.469658 2.142675 5 6 0 1.256791 -1.322426 0.406680 6 1 0 1.057039 -2.408472 0.378626 7 6 0 1.406841 1.368191 0.195808 8 1 0 1.353243 2.454147 0.013529 9 6 0 -0.306007 0.714729 -1.029768 10 1 0 0.097595 1.382326 -1.795653 11 6 0 -0.287624 -0.690365 -0.998360 12 1 0 0.205011 -1.358442 -1.710846 13 6 0 2.354475 -0.859119 -0.488648 14 1 0 3.326331 -1.282856 -0.112771 15 1 0 2.198277 -1.295895 -1.513190 16 6 0 2.469688 0.647419 -0.580606 17 1 0 2.466684 0.972938 -1.656130 18 1 0 3.459433 0.968146 -0.146403 19 6 0 -1.469989 -1.151775 -0.228161 20 6 0 -1.506261 1.130722 -0.245330 21 8 0 -2.011212 2.202760 0.045385 22 8 0 -1.941601 -2.242217 0.054917 23 8 0 -2.173891 -0.024545 0.227234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565810 0.8411498 0.6411834 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 467.2984653435 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011659 -0.002445 0.002661 Ang= 1.40 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) = -0.499575384729E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.001063404 -0.004213209 0.000578997 2 1 0.000445262 0.000001088 -0.000125800 3 6 0.012132634 0.002988655 0.001801173 4 1 0.000128767 0.000081595 0.001058851 5 6 -0.008010710 -0.004819566 0.006138600 6 1 -0.000289457 0.001228027 -0.000904301 7 6 -0.008836500 0.001763304 0.008306206 8 1 0.000415790 -0.000541933 -0.002355077 9 6 -0.001297641 -0.009059751 -0.007225155 10 1 -0.001379647 -0.002089171 0.001468522 11 6 0.009370318 0.003485582 0.001380025 12 1 0.002242648 0.000761509 -0.002779205 13 6 0.000799638 -0.004452476 -0.001020627 14 1 -0.001467567 -0.000170445 -0.000467503 15 1 0.000039373 -0.000284816 0.002883907 16 6 -0.001569948 0.008589710 -0.006693376 17 1 -0.001639480 0.000770888 -0.001367007 18 1 0.001036090 0.000277596 -0.000340492 19 6 0.000253734 0.000728850 -0.000599326 20 6 -0.002617914 -0.000967448 -0.000110725 21 8 -0.000417609 -0.001570467 -0.000188792 22 8 0.000036237 0.001287145 0.000938799 23 8 0.001689386 0.006205335 -0.000377693 ------------------------------------------------------------------- Cartesian Forces: Max 0.012132634 RMS 0.003687959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009770362 RMS 0.001872628 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 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 --- -0.05164 0.00243 0.00694 0.00766 0.01027 Eigenvalues --- 0.01079 0.01607 0.01705 0.02098 0.02174 Eigenvalues --- 0.02650 0.02759 0.03039 0.03117 0.03393 Eigenvalues --- 0.03614 0.03649 0.03793 0.03865 0.04070 Eigenvalues --- 0.04270 0.04547 0.05676 0.05868 0.06175 Eigenvalues --- 0.06313 0.06474 0.06845 0.07254 0.08140 Eigenvalues --- 0.08623 0.09420 0.09798 0.09977 0.10787 Eigenvalues --- 0.11693 0.13076 0.14050 0.15435 0.22420 Eigenvalues --- 0.25869 0.27852 0.31129 0.33146 0.34275 Eigenvalues --- 0.34977 0.38180 0.39158 0.39597 0.39802 Eigenvalues --- 0.39965 0.40235 0.40671 0.40770 0.42424 Eigenvalues --- 0.43287 0.44464 0.45019 0.46544 0.59156 Eigenvalues --- 0.63763 0.94459 0.95804 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D72 D73 1 -0.55129 -0.53692 -0.18227 0.16580 0.16486 D28 D7 D10 D26 D27 1 -0.13958 0.13451 0.13281 -0.13189 -0.12436 RFO step: Lambda0=1.336213953D-03 Lambda=-3.80205702D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04407527 RMS(Int)= 0.00087484 Iteration 2 RMS(Cart)= 0.00108651 RMS(Int)= 0.00025865 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00025865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08083 -0.00029 0.00000 -0.00075 -0.00075 2.08008 R2 2.64744 0.00485 0.00000 -0.00609 -0.00589 2.64156 R3 2.61758 -0.00119 0.00000 0.01500 0.01479 2.63238 R4 2.08004 -0.00044 0.00000 -0.00023 -0.00023 2.07980 R5 2.63277 -0.00977 0.00000 -0.00681 -0.00641 2.62636 R6 2.08743 -0.00084 0.00000 -0.00340 -0.00340 2.08403 R7 4.12240 0.00888 0.00000 -0.01488 -0.01475 4.10765 R8 2.81637 -0.00001 0.00000 -0.00249 -0.00232 2.81405 R9 2.08333 -0.00045 0.00000 -0.00055 -0.00055 2.08278 R10 4.16722 0.00341 0.00000 -0.09102 -0.09130 4.07592 R11 2.83583 -0.00790 0.00000 -0.02494 -0.02510 2.81073 R12 2.06591 -0.00118 0.00000 -0.00018 -0.00018 2.06573 R13 2.65613 -0.00668 0.00000 0.00415 0.00389 2.66002 R14 2.82133 0.00018 0.00000 -0.00357 -0.00371 2.81762 R15 2.06720 -0.00085 0.00000 -0.00291 -0.00291 2.06429 R16 2.80552 0.00143 0.00000 0.00864 0.00874 2.81426 R17 2.12570 0.00041 0.00000 0.00147 0.00147 2.12718 R18 2.12530 -0.00014 0.00000 -0.00334 -0.00334 2.12196 R19 2.86054 0.00567 0.00000 0.02136 0.02138 2.88192 R20 2.12350 -0.00174 0.00000 -0.00197 -0.00197 2.12154 R21 2.13045 -0.00060 0.00000 -0.00117 -0.00117 2.12928 R22 2.30795 -0.00145 0.00000 -0.00170 -0.00170 2.30625 R23 2.65472 0.00216 0.00000 0.01065 0.01078 2.66550 R24 2.30574 -0.00143 0.00000 0.00085 0.00085 2.30659 R25 2.67494 -0.00540 0.00000 -0.01319 -0.01321 2.66173 A1 2.09755 -0.00008 0.00000 -0.00206 -0.00184 2.09571 A2 2.11127 -0.00012 0.00000 -0.00637 -0.00611 2.10516 A3 2.06255 0.00010 0.00000 0.00784 0.00732 2.06987 A4 2.09687 -0.00017 0.00000 0.00402 0.00386 2.10072 A5 2.05455 0.00140 0.00000 0.00229 0.00229 2.05684 A6 2.11408 -0.00113 0.00000 -0.00189 -0.00203 2.11204 A7 2.09986 0.00012 0.00000 -0.02111 -0.02080 2.07906 A8 1.70354 -0.00232 0.00000 -0.01233 -0.01219 1.69135 A9 2.11661 -0.00151 0.00000 -0.02324 -0.02338 2.09323 A10 1.71175 0.00087 0.00000 0.00640 0.00553 1.71728 A11 2.00818 0.00158 0.00000 0.03558 0.03507 2.04325 A12 1.61525 0.00109 0.00000 0.03259 0.03257 1.64782 A13 2.09846 0.00023 0.00000 -0.00062 -0.00066 2.09780 A14 1.66132 -0.00099 0.00000 0.01082 0.01082 1.67214 A15 2.09908 -0.00013 0.00000 -0.01453 -0.01459 2.08449 A16 1.73376 -0.00034 0.00000 -0.02626 -0.02601 1.70775 A17 2.00645 0.00028 0.00000 0.02088 0.02095 2.02741 A18 1.69134 0.00046 0.00000 0.00057 0.00046 1.69180 A19 1.49236 -0.00028 0.00000 0.02432 0.02528 1.51763 A20 1.84798 0.00226 0.00000 0.02814 0.02800 1.87599 A21 1.82333 -0.00301 0.00000 -0.05046 -0.05048 1.77286 A22 2.24118 -0.00159 0.00000 -0.02784 -0.02847 2.21270 A23 2.08833 0.00003 0.00000 0.01069 0.01089 2.09922 A24 1.85179 0.00181 0.00000 0.01216 0.01263 1.86442 A25 1.88946 -0.00066 0.00000 -0.01245 -0.01289 1.87656 A26 1.49444 0.00143 0.00000 0.04456 0.04448 1.53892 A27 1.71090 0.00006 0.00000 0.00376 0.00408 1.71497 A28 2.21661 0.00024 0.00000 -0.00567 -0.00563 2.21099 A29 1.88795 -0.00182 0.00000 -0.01704 -0.01735 1.87061 A30 2.10220 0.00130 0.00000 0.00735 0.00677 2.10897 A31 1.89493 0.00012 0.00000 -0.01311 -0.01297 1.88196 A32 1.90101 0.00226 0.00000 0.02734 0.02723 1.92824 A33 1.98444 -0.00320 0.00000 -0.01361 -0.01363 1.97081 A34 1.85261 -0.00090 0.00000 -0.00237 -0.00229 1.85032 A35 1.90651 0.00174 0.00000 0.00763 0.00725 1.91376 A36 1.91957 0.00012 0.00000 -0.00529 -0.00501 1.91456 A37 1.97434 0.00344 0.00000 0.01833 0.01797 1.99232 A38 1.93282 -0.00136 0.00000 -0.00826 -0.00795 1.92487 A39 1.86072 -0.00169 0.00000 0.00336 0.00326 1.86398 A40 1.92436 -0.00111 0.00000 -0.00907 -0.00898 1.91539 A41 1.90346 0.00006 0.00000 -0.00328 -0.00326 1.90020 A42 1.86352 0.00051 0.00000 -0.00167 -0.00175 1.86178 A43 2.35360 -0.00035 0.00000 -0.00050 -0.00057 2.35303 A44 1.89425 0.00097 0.00000 0.00730 0.00737 1.90162 A45 2.03510 -0.00061 0.00000 -0.00653 -0.00660 2.02849 A46 2.34998 0.00026 0.00000 -0.00261 -0.00247 2.34751 A47 1.90411 0.00130 0.00000 0.00117 0.00090 1.90501 A48 2.02901 -0.00157 0.00000 0.00141 0.00155 2.03055 A49 1.88634 -0.00226 0.00000 -0.00333 -0.00336 1.88297 D1 -0.02934 0.00054 0.00000 0.02120 0.02126 -0.00808 D2 -2.97224 0.00012 0.00000 -0.00305 -0.00290 -2.97514 D3 2.94925 -0.00016 0.00000 0.01660 0.01646 2.96572 D4 0.00635 -0.00058 0.00000 -0.00765 -0.00769 -0.00135 D5 0.01292 0.00044 0.00000 0.01232 0.01271 0.02563 D6 1.82840 0.00004 0.00000 0.00613 0.00605 1.83445 D7 -2.75003 -0.00045 0.00000 0.03210 0.03198 -2.71806 D8 -2.96433 0.00114 0.00000 0.01652 0.01710 -2.94723 D9 -1.14885 0.00074 0.00000 0.01033 0.01045 -1.13840 D10 0.55590 0.00025 0.00000 0.03630 0.03637 0.59227 D11 2.98882 -0.00055 0.00000 -0.02863 -0.02876 2.96006 D12 1.17416 0.00041 0.00000 -0.00419 -0.00460 1.16955 D13 -0.59063 0.00051 0.00000 -0.00848 -0.00859 -0.59922 D14 0.04797 -0.00109 0.00000 -0.05384 -0.05379 -0.00582 D15 -1.76669 -0.00012 0.00000 -0.02941 -0.02964 -1.79632 D16 2.75171 -0.00003 0.00000 -0.03370 -0.03362 2.71809 D17 0.91237 -0.00091 0.00000 0.02905 0.02870 0.94107 D18 3.13969 -0.00024 0.00000 0.03698 0.03666 -3.10683 D19 -1.04625 0.00124 0.00000 0.04967 0.04956 -0.99669 D20 3.04561 -0.00116 0.00000 0.00557 0.00540 3.05101 D21 -1.01025 -0.00049 0.00000 0.01351 0.01336 -0.99689 D22 1.08699 0.00099 0.00000 0.02619 0.02626 1.11325 D23 -1.21724 0.00074 0.00000 0.04835 0.04827 -1.16897 D24 1.01008 0.00141 0.00000 0.05628 0.05623 1.06631 D25 3.10732 0.00289 0.00000 0.06897 0.06914 -3.10673 D26 1.61859 0.00065 0.00000 -0.05042 -0.05016 1.56843 D27 -2.65451 0.00086 0.00000 -0.04571 -0.04552 -2.70003 D28 -0.50732 0.00047 0.00000 -0.04159 -0.04131 -0.54864 D29 -1.16300 0.00006 0.00000 -0.02080 -0.02020 -1.18320 D30 0.84709 0.00026 0.00000 -0.01609 -0.01556 0.83153 D31 2.99427 -0.00012 0.00000 -0.01197 -0.01136 2.98292 D32 -2.91076 -0.00164 0.00000 -0.04824 -0.04853 -2.95929 D33 -0.90067 -0.00144 0.00000 -0.04352 -0.04389 -0.94456 D34 1.24652 -0.00182 0.00000 -0.03941 -0.03969 1.20683 D35 2.92432 0.00106 0.00000 0.05737 0.05692 2.98124 D36 -1.11220 -0.00040 0.00000 0.03913 0.03946 -1.07274 D37 0.83887 0.00126 0.00000 0.04300 0.04280 0.88168 D38 0.79811 0.00114 0.00000 0.06079 0.06041 0.85852 D39 3.04477 -0.00032 0.00000 0.04255 0.04295 3.08772 D40 -1.28734 0.00134 0.00000 0.04642 0.04630 -1.24105 D41 -1.24025 0.00081 0.00000 0.04474 0.04421 -1.19604 D42 1.00640 -0.00065 0.00000 0.02650 0.02676 1.03316 D43 2.95748 0.00101 0.00000 0.03037 0.03010 2.98758 D44 0.59131 -0.00001 0.00000 -0.00036 -0.00042 0.59090 D45 2.76168 0.00006 0.00000 -0.00499 -0.00505 2.75662 D46 -1.50069 -0.00098 0.00000 -0.00933 -0.00937 -1.51007 D47 -2.96625 0.00100 0.00000 0.01420 0.01424 -2.95201 D48 -0.79588 0.00106 0.00000 0.00956 0.00960 -0.78628 D49 1.22494 0.00002 0.00000 0.00523 0.00528 1.23022 D50 -1.15653 0.00091 0.00000 -0.01017 -0.01007 -1.16661 D51 1.01383 0.00097 0.00000 -0.01481 -0.01471 0.99912 D52 3.03465 -0.00007 0.00000 -0.01914 -0.01903 3.01562 D53 0.11153 -0.00058 0.00000 -0.04265 -0.04296 0.06857 D54 -1.60786 -0.00205 0.00000 -0.08925 -0.08904 -1.69690 D55 1.94851 -0.00158 0.00000 -0.05108 -0.05100 1.89751 D56 1.80424 0.00033 0.00000 0.00254 0.00183 1.80607 D57 0.08485 -0.00114 0.00000 -0.04406 -0.04425 0.04060 D58 -2.64197 -0.00067 0.00000 -0.00589 -0.00621 -2.64817 D59 -1.81951 0.00110 0.00000 -0.00286 -0.00325 -1.82276 D60 2.74429 -0.00037 0.00000 -0.04947 -0.04933 2.69495 D61 0.01747 0.00010 0.00000 -0.01130 -0.01129 0.00618 D62 1.20424 -0.00144 0.00000 -0.00504 -0.00468 1.19957 D63 -1.95258 -0.00205 0.00000 -0.00723 -0.00679 -1.95937 D64 -0.42036 0.00064 0.00000 -0.00751 -0.00769 -0.42805 D65 2.70600 0.00003 0.00000 -0.00971 -0.00980 2.69620 D66 -3.13061 0.00054 0.00000 0.01020 0.01014 -3.12046 D67 -0.00425 -0.00006 0.00000 0.00800 0.00804 0.00379 D68 -1.23235 -0.00078 0.00000 0.00852 0.00824 -1.22410 D69 1.93457 -0.00135 0.00000 -0.00591 -0.00623 1.92834 D70 3.09101 0.00044 0.00000 0.02544 0.02550 3.11651 D71 -0.02525 -0.00012 0.00000 0.01101 0.01103 -0.01422 D72 0.33199 0.00111 0.00000 0.06378 0.06388 0.39587 D73 -2.78427 0.00054 0.00000 0.04935 0.04941 -2.73486 D74 -0.05173 0.00022 0.00000 0.02567 0.02590 -0.02584 D75 -2.22670 0.00031 0.00000 0.02995 0.03006 -2.19664 D76 2.01562 0.00029 0.00000 0.03912 0.03915 2.05477 D77 -2.17120 0.00097 0.00000 0.04619 0.04641 -2.12479 D78 1.93702 0.00106 0.00000 0.05046 0.05058 1.98759 D79 -0.10385 0.00104 0.00000 0.05964 0.05967 -0.04418 D80 2.08526 0.00098 0.00000 0.04765 0.04786 2.13312 D81 -0.08971 0.00107 0.00000 0.05192 0.05203 -0.03768 D82 -2.13057 0.00105 0.00000 0.06110 0.06112 -2.06945 D83 0.02222 0.00008 0.00000 -0.00554 -0.00568 0.01654 D84 -3.09929 -0.00037 0.00000 -0.01704 -0.01718 -3.11647 D85 -0.01150 -0.00002 0.00000 -0.00130 -0.00120 -0.01270 D86 3.11801 -0.00049 0.00000 -0.00308 -0.00292 3.11509 Item Value Threshold Converged? Maximum Force 0.009770 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.195108 0.001800 NO RMS Displacement 0.044013 0.001200 NO Predicted change in Energy=-1.405836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171889 0.940564 1.110551 2 1 0 -3.071806 0.754100 0.504754 3 6 0 -1.715296 2.247684 1.302782 4 1 0 -2.246746 3.095624 0.844695 5 6 0 -1.362497 -0.115713 1.522370 6 1 0 -1.621015 -1.142204 1.213018 7 6 0 -0.471945 2.419911 1.899429 8 1 0 0.002019 3.414821 1.915770 9 6 0 0.668566 1.577069 0.274310 10 1 0 1.561944 1.934668 0.792914 11 6 0 0.261772 0.238157 0.121872 12 1 0 0.758800 -0.645237 0.529139 13 6 0 -0.505692 0.032222 2.731302 14 1 0 -1.105784 -0.304136 3.622284 15 1 0 0.377503 -0.658833 2.673860 16 6 0 -0.025285 1.463426 2.947243 17 1 0 1.093730 1.478461 3.036498 18 1 0 -0.432866 1.840698 3.927622 19 6 0 -0.523372 0.158088 -1.141056 20 6 0 0.125831 2.328606 -0.893500 21 8 0 0.188338 3.488497 -1.268462 22 8 0 -1.079433 -0.739662 -1.752824 23 8 0 -0.594731 1.443044 -1.718433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100731 0.000000 3 C 1.397853 2.169738 0.000000 4 H 2.172686 2.505797 1.100584 0.000000 5 C 1.392994 2.171141 2.399652 3.399092 0.000000 6 H 2.156823 2.490462 3.392387 4.299580 1.102821 7 C 2.387594 3.388115 1.389810 2.172320 2.713788 8 H 3.390605 4.303348 2.164979 2.511182 3.805436 9 C 3.028634 3.836765 2.681469 3.336225 2.923761 10 H 3.876938 4.790451 3.331403 3.982037 3.645343 11 C 2.719112 3.394929 3.056394 3.870433 2.173676 12 H 3.382564 4.078269 3.884413 4.809046 2.401416 13 C 2.495623 3.473265 2.900359 3.996872 1.489133 14 H 2.999111 3.834593 3.501911 4.535986 2.123923 15 H 3.391373 4.312671 3.835036 4.932391 2.156040 16 C 2.873105 3.968650 2.485044 3.466939 2.512385 17 H 3.829213 4.928095 3.389410 4.310221 3.296517 18 H 3.430791 4.456537 2.949584 3.790704 3.236819 19 C 2.898209 3.091673 3.429204 3.942378 2.805875 20 C 3.349985 3.828716 2.867045 3.039533 3.745162 21 O 4.209790 4.609746 3.431433 3.247986 4.814993 22 O 3.495073 3.361181 4.320334 4.776938 3.346092 23 O 3.277662 3.398986 3.321273 3.468400 3.677226 6 7 8 9 10 6 H 0.000000 7 C 3.805283 0.000000 8 H 4.888208 1.102160 0.000000 9 C 3.676656 2.156886 2.552648 0.000000 10 H 4.446893 2.365701 2.425907 1.093139 0.000000 11 C 2.576991 2.908281 3.657423 1.407623 2.240289 12 H 2.525506 3.575969 4.356551 2.238688 2.714872 13 C 2.220002 2.528677 3.516367 3.130853 3.413469 14 H 2.602381 3.284877 4.239111 4.230388 4.487132 15 H 2.522257 3.286331 4.160571 3.292692 3.415716 16 C 3.513288 1.487374 2.207402 2.763859 2.717076 17 H 4.190800 2.151881 2.489449 2.796457 2.336883 18 H 4.204578 2.109640 2.591242 3.824832 3.716785 19 C 2.904693 3.789859 4.497392 2.331841 3.353360 20 C 4.419888 2.857642 3.014496 1.491023 2.249799 21 O 5.556518 3.407841 3.190529 2.502863 2.924115 22 O 3.041639 4.867329 5.646933 3.540058 4.539790 23 O 4.041060 3.749436 4.177493 2.363240 3.346611 11 12 13 14 15 11 C 0.000000 12 H 1.092377 0.000000 13 C 2.727735 2.628195 0.000000 14 H 3.796996 3.627749 1.125654 0.000000 15 H 2.707514 2.178394 1.122893 1.795955 0.000000 16 C 3.092961 3.302798 1.525046 2.178861 2.177375 17 H 3.274989 3.302895 2.177820 2.891134 2.283093 18 H 4.187409 4.376028 2.169578 2.268560 2.911403 19 C 1.489244 2.253630 3.874444 4.821023 4.004063 20 C 2.327968 3.356828 4.337210 5.370336 4.659849 21 O 3.535977 4.543628 5.331569 6.322833 5.725211 22 O 2.503886 2.931786 4.586106 5.392788 4.660979 23 O 2.360523 3.353288 4.668885 5.642435 4.965417 16 17 18 19 20 16 C 0.000000 17 H 1.122670 0.000000 18 H 1.126765 1.804387 0.000000 19 C 4.320438 4.670157 5.341429 0.000000 20 C 3.939882 4.135754 4.877849 2.279013 0.000000 21 O 4.681742 4.836596 5.486385 3.407989 1.220594 22 O 5.296739 5.707916 6.272461 1.220417 3.406665 23 O 4.700342 5.045941 5.662355 1.410520 1.408526 21 22 23 21 O 0.000000 22 O 4.440628 0.000000 23 O 2.235967 2.236140 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 0.825928 -0.612616 1.456909 2 1 0 0.313000 -1.114669 2.291449 3 6 0 0.854689 0.783359 1.390435 4 1 0 0.359585 1.387540 2.165757 5 6 0 1.273599 -1.341783 0.357664 6 1 0 1.086050 -2.427942 0.321649 7 6 0 1.333142 1.368052 0.223908 8 1 0 1.216210 2.451444 0.058547 9 6 0 -0.286800 0.701560 -1.034557 10 1 0 0.123571 1.354677 -1.809144 11 6 0 -0.276885 -0.706007 -1.026769 12 1 0 0.173904 -1.359539 -1.777085 13 6 0 2.392078 -0.819245 -0.475088 14 1 0 3.355463 -1.206944 -0.040719 15 1 0 2.333056 -1.233748 -1.517006 16 6 0 2.430511 0.704347 -0.529457 17 1 0 2.430394 1.045797 -1.598943 18 1 0 3.398591 1.060925 -0.076387 19 6 0 -1.461089 -1.149846 -0.240311 20 6 0 -1.475929 1.129117 -0.243156 21 8 0 -1.965014 2.208072 0.050958 22 8 0 -1.937968 -2.232465 0.059587 23 8 0 -2.152679 -0.013001 0.227507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605660 0.8576116 0.6495521 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 468.6265679303 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006950 0.003771 -0.002757 Ang= -0.96 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) = -0.510812825976E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.001016919 -0.001691687 -0.000049140 2 1 0.000056273 -0.000140458 -0.000249305 3 6 -0.002000619 -0.000390877 -0.001809538 4 1 -0.000051600 0.000007908 0.000067659 5 6 -0.003889701 0.000739750 0.000247050 6 1 0.001467999 -0.000294516 0.000666475 7 6 -0.000633713 0.002906865 0.001270151 8 1 0.000058335 0.000350321 -0.000149999 9 6 0.000843181 -0.002290983 -0.000607938 10 1 0.000489762 -0.000985872 -0.000203216 11 6 -0.000511958 0.001388674 -0.000896431 12 1 0.000645228 0.000189731 -0.000764622 13 6 0.001538278 0.001395185 -0.001108106 14 1 -0.000366892 0.000973469 -0.000025109 15 1 -0.000339669 -0.000203105 -0.000324609 16 6 0.001925744 -0.002425353 0.002753043 17 1 -0.000253345 0.000135168 -0.000408178 18 1 0.000589786 -0.000284922 0.000372779 19 6 0.000905049 0.001054100 0.000430680 20 6 0.000430977 0.000169721 0.000100943 21 8 -0.000344402 -0.000142893 -0.000106173 22 8 -0.000156831 0.000025745 0.000027579 23 8 0.000615036 -0.000485971 0.000766006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889701 RMS 0.001081208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003287731 RMS 0.000580892 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 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 --- -0.04790 0.00267 0.00386 0.00769 0.01022 Eigenvalues --- 0.01080 0.01611 0.01677 0.02031 0.02156 Eigenvalues --- 0.02664 0.02762 0.03021 0.03129 0.03573 Eigenvalues --- 0.03623 0.03754 0.03789 0.03873 0.04024 Eigenvalues --- 0.04285 0.04567 0.05677 0.05935 0.06119 Eigenvalues --- 0.06312 0.06453 0.06860 0.07249 0.08196 Eigenvalues --- 0.08620 0.09548 0.09862 0.09968 0.10925 Eigenvalues --- 0.11661 0.13077 0.14058 0.15742 0.22508 Eigenvalues --- 0.25939 0.27992 0.31336 0.33195 0.34291 Eigenvalues --- 0.34990 0.38174 0.39210 0.39598 0.39801 Eigenvalues --- 0.39966 0.40238 0.40672 0.40779 0.42439 Eigenvalues --- 0.43287 0.44550 0.45061 0.46623 0.59229 Eigenvalues --- 0.63730 0.94459 0.95802 Eigenvectors required to have negative eigenvalues: R7 R10 D60 D73 D72 1 -0.55004 -0.52300 -0.18757 0.17529 0.17484 D28 D26 D27 D7 D10 1 -0.13865 -0.13810 -0.12993 0.12708 0.12695 RFO step: Lambda0=4.807013047D-05 Lambda=-1.55880414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05502302 RMS(Int)= 0.00125032 Iteration 2 RMS(Cart)= 0.00179715 RMS(Int)= 0.00051427 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00051427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00011 0.00000 0.00031 0.00031 2.08039 R2 2.64156 0.00098 0.00000 -0.00218 -0.00248 2.63908 R3 2.63238 -0.00047 0.00000 -0.00299 -0.00287 2.62951 R4 2.07980 0.00000 0.00000 0.00033 0.00033 2.08014 R5 2.62636 0.00329 0.00000 0.01903 0.01863 2.64499 R6 2.08403 -0.00026 0.00000 -0.00153 -0.00153 2.08250 R7 4.10765 0.00146 0.00000 0.01553 0.01595 4.12360 R8 2.81405 0.00034 0.00000 0.00130 0.00145 2.81550 R9 2.08278 0.00034 0.00000 0.00137 0.00137 2.08415 R10 4.07592 0.00177 0.00000 0.04641 0.04616 4.12208 R11 2.81073 0.00243 0.00000 0.01298 0.01285 2.82358 R12 2.06573 -0.00002 0.00000 0.00010 0.00010 2.06583 R13 2.66002 -0.00149 0.00000 -0.00321 -0.00305 2.65697 R14 2.81762 -0.00033 0.00000 -0.00122 -0.00123 2.81639 R15 2.06429 -0.00014 0.00000 0.00076 0.00076 2.06505 R16 2.81426 -0.00117 0.00000 -0.00552 -0.00558 2.80868 R17 2.12718 -0.00012 0.00000 0.00103 0.00103 2.12821 R18 2.12196 -0.00013 0.00000 -0.00054 -0.00054 2.12142 R19 2.88192 -0.00126 0.00000 -0.01427 -0.01426 2.86766 R20 2.12154 -0.00028 0.00000 -0.00047 -0.00047 2.12107 R21 2.12928 0.00002 0.00000 -0.00133 -0.00133 2.12795 R22 2.30625 0.00004 0.00000 0.00034 0.00034 2.30659 R23 2.66550 -0.00091 0.00000 -0.00133 -0.00125 2.66425 R24 2.30659 -0.00012 0.00000 -0.00043 -0.00043 2.30616 R25 2.66173 -0.00070 0.00000 -0.00089 -0.00078 2.66095 A1 2.09571 0.00040 0.00000 0.00918 0.00915 2.10486 A2 2.10516 0.00009 0.00000 0.00394 0.00397 2.10913 A3 2.06987 -0.00050 0.00000 -0.01491 -0.01501 2.05486 A4 2.10072 0.00009 0.00000 0.00165 0.00191 2.10264 A5 2.05684 -0.00021 0.00000 0.00735 0.00673 2.06357 A6 2.11204 0.00013 0.00000 -0.00691 -0.00666 2.10538 A7 2.07906 0.00004 0.00000 0.02856 0.02830 2.10736 A8 1.69135 0.00085 0.00000 0.00425 0.00403 1.69538 A9 2.09323 0.00065 0.00000 0.00168 0.00194 2.09517 A10 1.71728 0.00005 0.00000 -0.01336 -0.01253 1.70475 A11 2.04325 -0.00053 0.00000 -0.03138 -0.03129 2.01196 A12 1.64782 -0.00132 0.00000 0.01108 0.01022 1.65804 A13 2.09780 0.00013 0.00000 -0.01084 -0.01126 2.08654 A14 1.67214 0.00016 0.00000 0.02768 0.02774 1.69988 A15 2.08449 0.00029 0.00000 0.02095 0.02137 2.10586 A16 1.70775 0.00018 0.00000 0.01061 0.01152 1.71927 A17 2.02741 -0.00022 0.00000 -0.00374 -0.00376 2.02365 A18 1.69180 -0.00086 0.00000 -0.05522 -0.05630 1.63550 A19 1.51763 0.00023 0.00000 0.04505 0.04581 1.56344 A20 1.87599 0.00006 0.00000 0.00344 0.00131 1.87730 A21 1.77286 -0.00014 0.00000 -0.05120 -0.05018 1.72267 A22 2.21270 -0.00019 0.00000 -0.00849 -0.00874 2.20397 A23 2.09922 0.00006 0.00000 0.00259 0.00306 2.10228 A24 1.86442 0.00004 0.00000 0.00343 0.00336 1.86778 A25 1.87656 0.00024 0.00000 -0.00576 -0.00727 1.86929 A26 1.53892 0.00036 0.00000 0.01348 0.01421 1.55313 A27 1.71497 -0.00025 0.00000 0.03206 0.03258 1.74755 A28 2.21099 -0.00049 0.00000 -0.01459 -0.01471 2.19628 A29 1.87061 0.00024 0.00000 0.00012 0.00022 1.87083 A30 2.10897 0.00007 0.00000 -0.00303 -0.00377 2.10520 A31 1.88196 -0.00034 0.00000 -0.01282 -0.01247 1.86949 A32 1.92824 -0.00088 0.00000 -0.01676 -0.01672 1.91152 A33 1.97081 0.00168 0.00000 0.02411 0.02345 1.99426 A34 1.85032 0.00054 0.00000 0.01609 0.01591 1.86623 A35 1.91376 -0.00094 0.00000 -0.01572 -0.01488 1.89888 A36 1.91456 -0.00014 0.00000 0.00420 0.00400 1.91856 A37 1.99232 -0.00139 0.00000 -0.02489 -0.02574 1.96658 A38 1.92487 0.00004 0.00000 -0.00103 -0.00059 1.92428 A39 1.86398 0.00092 0.00000 0.02188 0.02204 1.88603 A40 1.91539 0.00078 0.00000 0.01412 0.01361 1.92900 A41 1.90020 0.00001 0.00000 0.00048 0.00161 1.90181 A42 1.86178 -0.00031 0.00000 -0.00969 -0.00986 1.85192 A43 2.35303 0.00007 0.00000 0.00463 0.00468 2.35770 A44 1.90162 -0.00003 0.00000 -0.00154 -0.00169 1.89993 A45 2.02849 -0.00003 0.00000 -0.00299 -0.00294 2.02555 A46 2.34751 0.00053 0.00000 0.00777 0.00779 2.35530 A47 1.90501 -0.00034 0.00000 -0.00567 -0.00573 1.89928 A48 2.03055 -0.00019 0.00000 -0.00206 -0.00202 2.02853 A49 1.88297 0.00009 0.00000 0.00393 0.00397 1.88694 D1 -0.00808 0.00004 0.00000 0.02925 0.02935 0.02127 D2 -2.97514 -0.00007 0.00000 0.01663 0.01683 -2.95831 D3 2.96572 -0.00004 0.00000 0.01762 0.01759 2.98331 D4 -0.00135 -0.00015 0.00000 0.00501 0.00507 0.00373 D5 0.02563 -0.00025 0.00000 -0.02578 -0.02591 -0.00029 D6 1.83445 0.00033 0.00000 -0.03148 -0.03075 1.80371 D7 -2.71806 -0.00057 0.00000 -0.01554 -0.01585 -2.73391 D8 -2.94723 -0.00019 0.00000 -0.01460 -0.01463 -2.96186 D9 -1.13840 0.00039 0.00000 -0.02029 -0.01946 -1.15786 D10 0.59227 -0.00051 0.00000 -0.00436 -0.00457 0.58770 D11 2.96006 0.00001 0.00000 0.00149 0.00147 2.96153 D12 1.16955 -0.00034 0.00000 -0.02562 -0.02641 1.14315 D13 -0.59922 0.00051 0.00000 0.01787 0.01824 -0.58098 D14 -0.00582 -0.00010 0.00000 -0.01213 -0.01197 -0.01779 D15 -1.79632 -0.00044 0.00000 -0.03924 -0.03984 -1.83617 D16 2.71809 0.00041 0.00000 0.00425 0.00480 2.72289 D17 0.94107 0.00064 0.00000 0.08865 0.08891 1.02998 D18 -3.10683 0.00030 0.00000 0.07694 0.07700 -3.02983 D19 -0.99669 0.00041 0.00000 0.07749 0.07786 -0.91883 D20 3.05101 0.00090 0.00000 0.11623 0.11631 -3.11587 D21 -0.99689 0.00056 0.00000 0.10452 0.10439 -0.89250 D22 1.11325 0.00067 0.00000 0.10507 0.10525 1.21850 D23 -1.16897 0.00009 0.00000 0.08417 0.08427 -1.08470 D24 1.06631 -0.00025 0.00000 0.07246 0.07236 1.13867 D25 -3.10673 -0.00014 0.00000 0.07301 0.07322 -3.03351 D26 1.56843 -0.00023 0.00000 -0.05104 -0.05104 1.51739 D27 -2.70003 -0.00025 0.00000 -0.04805 -0.04782 -2.74785 D28 -0.54864 0.00012 0.00000 -0.03770 -0.03834 -0.58698 D29 -1.18320 -0.00066 0.00000 -0.05416 -0.05434 -1.23754 D30 0.83153 -0.00069 0.00000 -0.05117 -0.05113 0.78040 D31 2.98292 -0.00032 0.00000 -0.04082 -0.04165 2.94127 D32 -2.95929 0.00009 0.00000 -0.03911 -0.03977 -2.99906 D33 -0.94456 0.00007 0.00000 -0.03612 -0.03656 -0.98112 D34 1.20683 0.00044 0.00000 -0.02577 -0.02707 1.17976 D35 2.98124 0.00052 0.00000 0.08304 0.08293 3.06418 D36 -1.07274 0.00041 0.00000 0.09071 0.09113 -0.98161 D37 0.88168 0.00042 0.00000 0.07407 0.07466 0.95633 D38 0.85852 0.00031 0.00000 0.08582 0.08536 0.94388 D39 3.08772 0.00020 0.00000 0.09350 0.09356 -3.10191 D40 -1.24105 0.00021 0.00000 0.07686 0.07708 -1.16397 D41 -1.19604 0.00068 0.00000 0.09958 0.09897 -1.09707 D42 1.03316 0.00058 0.00000 0.10726 0.10717 1.14033 D43 2.98758 0.00059 0.00000 0.09062 0.09069 3.07827 D44 0.59090 -0.00057 0.00000 -0.05796 -0.05752 0.53338 D45 2.75662 -0.00055 0.00000 -0.05870 -0.05906 2.69756 D46 -1.51007 -0.00038 0.00000 -0.05856 -0.05876 -1.56882 D47 -2.95201 -0.00001 0.00000 -0.04420 -0.04336 -2.99537 D48 -0.78628 0.00001 0.00000 -0.04493 -0.04491 -0.83119 D49 1.23022 0.00018 0.00000 -0.04479 -0.04460 1.18562 D50 -1.16661 -0.00031 0.00000 -0.06222 -0.06030 -1.22691 D51 0.99912 -0.00029 0.00000 -0.06296 -0.06185 0.93727 D52 3.01562 -0.00012 0.00000 -0.06282 -0.06154 2.95407 D53 0.06857 0.00012 0.00000 -0.09020 -0.08980 -0.02122 D54 -1.69690 -0.00033 0.00000 -0.09660 -0.09589 -1.79278 D55 1.89751 0.00003 0.00000 -0.05646 -0.05604 1.84147 D56 1.80607 0.00038 0.00000 -0.03147 -0.03190 1.77418 D57 0.04060 -0.00007 0.00000 -0.03787 -0.03799 0.00262 D58 -2.64817 0.00030 0.00000 0.00227 0.00185 -2.64632 D59 -1.82276 0.00024 0.00000 -0.03525 -0.03519 -1.85795 D60 2.69495 -0.00021 0.00000 -0.04164 -0.04128 2.65367 D61 0.00618 0.00015 0.00000 -0.00151 -0.00144 0.00474 D62 1.19957 -0.00006 0.00000 0.00429 0.00534 1.20490 D63 -1.95937 -0.00012 0.00000 0.00789 0.00913 -1.95024 D64 -0.42805 -0.00026 0.00000 -0.01905 -0.01929 -0.44734 D65 2.69620 -0.00031 0.00000 -0.01545 -0.01550 2.68070 D66 -3.12046 -0.00004 0.00000 -0.01183 -0.01226 -3.13272 D67 0.00379 -0.00010 0.00000 -0.00823 -0.00847 -0.00468 D68 -1.22410 0.00008 0.00000 0.02901 0.02815 -1.19596 D69 1.92834 0.00006 0.00000 0.01702 0.01596 1.94431 D70 3.11651 -0.00014 0.00000 0.02276 0.02310 3.13961 D71 -0.01422 -0.00016 0.00000 0.01077 0.01091 -0.00331 D72 0.39587 0.00037 0.00000 0.06375 0.06393 0.45981 D73 -2.73486 0.00035 0.00000 0.05176 0.05175 -2.68312 D74 -0.02584 -0.00015 0.00000 0.05926 0.05928 0.03344 D75 -2.19664 0.00022 0.00000 0.06795 0.06850 -2.12813 D76 2.05477 0.00014 0.00000 0.07140 0.07178 2.12656 D77 -2.12479 -0.00017 0.00000 0.07061 0.07029 -2.05450 D78 1.98759 0.00020 0.00000 0.07930 0.07952 2.06711 D79 -0.04418 0.00012 0.00000 0.08275 0.08280 0.03862 D80 2.13312 -0.00020 0.00000 0.05780 0.05741 2.19053 D81 -0.03768 0.00017 0.00000 0.06649 0.06664 0.02896 D82 -2.06945 0.00009 0.00000 0.06995 0.06992 -1.99954 D83 0.01654 0.00010 0.00000 -0.01584 -0.01619 0.00035 D84 -3.11647 0.00008 0.00000 -0.02538 -0.02581 3.14090 D85 -0.01270 0.00000 0.00000 0.01496 0.01530 0.00260 D86 3.11509 -0.00004 0.00000 0.01794 0.01841 3.13350 Item Value Threshold Converged? Maximum Force 0.003288 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.187730 0.001800 NO RMS Displacement 0.055458 0.001200 NO Predicted change in Energy=-9.822145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203655 0.895138 1.112501 2 1 0 -3.093508 0.676040 0.502482 3 6 0 -1.768774 2.210505 1.288628 4 1 0 -2.322631 3.046952 0.835558 5 6 0 -1.363539 -0.127636 1.541849 6 1 0 -1.573778 -1.177021 1.279133 7 6 0 -0.517538 2.420698 1.879645 8 1 0 -0.076895 3.431719 1.875323 9 6 0 0.693264 1.534226 0.296530 10 1 0 1.598090 1.835326 0.831033 11 6 0 0.240576 0.217193 0.103258 12 1 0 0.733580 -0.688405 0.465200 13 6 0 -0.504506 0.067525 2.743422 14 1 0 -1.120539 -0.219606 3.641412 15 1 0 0.364379 -0.642136 2.702660 16 6 0 -0.003765 1.488101 2.927910 17 1 0 1.118202 1.509941 2.951265 18 1 0 -0.344595 1.868867 3.931339 19 6 0 -0.536586 0.201274 -1.163558 20 6 0 0.189987 2.341204 -0.850945 21 8 0 0.285279 3.509348 -1.191020 22 8 0 -1.138175 -0.650491 -1.797941 23 8 0 -0.544727 1.501095 -1.709547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100893 0.000000 3 C 1.396543 2.174288 0.000000 4 H 2.172822 2.515237 1.100760 0.000000 5 C 1.391475 2.172319 2.386470 3.390681 0.000000 6 H 2.172177 2.519246 3.393146 4.312712 1.102011 7 C 2.399756 3.402356 1.399669 2.177308 2.706257 8 H 3.396947 4.310269 2.167494 2.504493 3.799430 9 C 3.076748 3.888256 2.739204 3.416798 2.922849 10 H 3.926377 4.843860 3.418468 4.103670 3.623497 11 C 2.729916 3.389105 3.068531 3.887651 2.182117 12 H 3.399111 4.063213 3.917076 4.840504 2.423127 13 C 2.496388 3.477791 2.882214 3.977751 1.489900 14 H 2.968364 3.814141 3.444015 4.470821 2.115578 15 H 3.389191 4.305271 3.832413 4.931071 2.144270 16 C 2.913217 4.011067 2.514830 3.490715 2.526016 17 H 3.846267 4.942715 3.404377 4.321799 3.290464 18 H 3.514271 4.553726 3.021411 3.858026 3.276268 19 C 2.905342 3.088518 3.401252 3.909515 2.848028 20 C 3.416980 3.922484 2.903722 3.107350 3.772809 21 O 4.281950 4.723535 3.472000 3.334970 4.838887 22 O 3.463364 3.297720 4.255568 4.691412 3.387974 23 O 3.329141 3.474201 3.315209 3.468167 3.727573 6 7 8 9 10 6 H 0.000000 7 C 3.797346 0.000000 8 H 4.882272 1.102882 0.000000 9 C 3.668221 2.181313 2.585771 0.000000 10 H 4.397246 2.432721 2.538619 1.093190 0.000000 11 C 2.572623 2.930140 3.684315 1.406008 2.234022 12 H 2.495021 3.637646 4.429530 2.229386 2.692662 13 C 2.199177 2.506731 3.500606 3.094049 3.347127 14 H 2.588905 3.230888 4.188130 4.189754 4.417230 15 H 2.463531 3.291821 4.180371 3.261009 3.341085 16 C 3.505179 1.494176 2.211546 2.722524 2.661465 17 H 4.154822 2.157196 2.505821 2.688639 2.198080 18 H 4.221673 2.131637 2.596415 3.794861 3.658832 19 C 2.990351 3.766602 4.458912 2.328336 3.347441 20 C 4.475043 2.821885 2.948387 1.490369 2.251158 21 O 5.614249 3.355392 3.088634 2.506065 2.935049 22 O 3.152041 4.831359 5.593177 3.537509 4.536291 23 O 4.142880 3.705227 4.098472 2.357555 3.340347 11 12 13 14 15 11 C 0.000000 12 H 1.092777 0.000000 13 C 2.747364 2.700848 0.000000 14 H 3.816013 3.707539 1.126200 0.000000 15 H 2.740559 2.268188 1.122605 1.806867 0.000000 16 C 3.107019 3.368352 1.517502 2.161604 2.173517 17 H 3.248472 3.340835 2.181041 2.911975 2.293793 18 H 4.210066 4.440295 2.163689 2.246746 2.883996 19 C 1.486290 2.248934 3.909400 4.858588 4.058414 20 C 2.329053 3.347576 4.309456 5.334463 4.643150 21 O 3.537717 4.534883 5.286751 6.263691 5.692260 22 O 2.503675 2.937127 4.641235 5.456421 4.744803 23 O 2.356134 3.340285 4.678213 5.650233 4.988736 16 17 18 19 20 16 C 0.000000 17 H 1.122422 0.000000 18 H 1.126063 1.796983 0.000000 19 C 4.322029 4.624144 5.364299 0.000000 20 C 3.878798 4.001173 4.835196 2.281434 0.000000 21 O 4.597235 4.674389 5.415393 3.408749 1.220365 22 O 5.309815 5.684511 6.308850 1.220596 3.407501 23 O 4.668921 4.948594 5.656404 1.409860 1.408115 21 22 23 21 O 0.000000 22 O 4.438338 0.000000 23 O 2.234024 2.233678 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 0.852315 -0.731571 1.436417 2 1 0 0.350201 -1.304036 2.231484 3 6 0 0.850322 0.664830 1.456258 4 1 0 0.363229 1.210724 2.278701 5 6 0 1.309958 -1.362169 0.283547 6 1 0 1.178340 -2.447488 0.145027 7 6 0 1.302395 1.343847 0.318876 8 1 0 1.153026 2.433778 0.240848 9 6 0 -0.280589 0.703245 -1.038297 10 1 0 0.136805 1.347730 -1.816426 11 6 0 -0.293819 -0.702698 -1.041078 12 1 0 0.115668 -1.344836 -1.824749 13 6 0 2.403263 -0.746278 -0.519675 14 1 0 3.377614 -1.100198 -0.079553 15 1 0 2.359904 -1.134409 -1.572156 16 6 0 2.392674 0.771169 -0.527228 17 1 0 2.313697 1.158912 -1.577585 18 1 0 3.377030 1.146003 -0.129032 19 6 0 -1.477805 -1.132408 -0.252038 20 6 0 -1.456914 1.148893 -0.239012 21 8 0 -1.924580 2.230874 0.077053 22 8 0 -1.963441 -2.207268 0.062109 23 8 0 -2.154019 0.012976 0.215440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531029 0.8562424 0.6519115 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 468.3437163575 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.016816 -0.002151 0.000212 Ang= -1.94 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) = -0.511178989520E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.002271290 -0.003550680 -0.001105411 2 1 0.000003163 0.000248590 0.000461871 3 6 0.009869777 0.003911050 0.005132739 4 1 0.000561657 -0.000201453 -0.000121169 5 6 -0.001896237 -0.001270620 0.001470766 6 1 -0.000879635 0.000261088 -0.001363836 7 6 -0.006650085 0.000222198 0.000109169 8 1 0.000203761 -0.000679734 -0.000712807 9 6 -0.000457714 0.000411441 -0.002211974 10 1 -0.001324081 0.000350309 0.000877466 11 6 0.003261983 0.000676563 0.001271313 12 1 -0.001229764 -0.000340591 0.000992100 13 6 0.000887824 -0.003786300 0.000055705 14 1 0.000203419 -0.000890582 0.000234314 15 1 0.000128913 -0.000197705 0.000774473 16 6 -0.002687506 0.004077357 -0.003648884 17 1 -0.000191241 -0.000148398 -0.000385877 18 1 -0.000347722 0.000893621 -0.000510615 19 6 -0.002261373 0.001099928 -0.000886344 20 6 0.000661460 -0.001134775 0.000405682 21 8 0.000148273 0.000309239 0.000162648 22 8 0.000721627 -0.000190040 0.000072208 23 8 -0.000997791 -0.000070506 -0.001073535 ------------------------------------------------------------------- Cartesian Forces: Max 0.009869777 RMS 0.002100325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010017405 RMS 0.001139778 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 40 41 42 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 --- -0.04531 -0.00114 0.00380 0.00762 0.00946 Eigenvalues --- 0.01073 0.01601 0.01688 0.02022 0.02150 Eigenvalues --- 0.02677 0.02744 0.03008 0.03134 0.03562 Eigenvalues --- 0.03622 0.03737 0.03786 0.03884 0.04036 Eigenvalues --- 0.04225 0.04591 0.05695 0.05951 0.06067 Eigenvalues --- 0.06304 0.06450 0.06882 0.07267 0.08222 Eigenvalues --- 0.08726 0.09614 0.09869 0.09945 0.10879 Eigenvalues --- 0.11644 0.13073 0.14060 0.15918 0.22504 Eigenvalues --- 0.26023 0.28029 0.31517 0.33228 0.34307 Eigenvalues --- 0.35008 0.38209 0.39265 0.39605 0.39801 Eigenvalues --- 0.39966 0.40236 0.40671 0.40781 0.42445 Eigenvalues --- 0.43299 0.44631 0.45176 0.46951 0.59202 Eigenvalues --- 0.63557 0.94459 0.95799 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D73 D72 1 0.55139 0.51784 0.16452 -0.15400 -0.15164 D28 D26 D27 D13 D7 1 0.14309 0.14024 0.13311 0.13160 -0.13053 RFO step: Lambda0=9.955045814D-05 Lambda=-1.55607995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07635611 RMS(Int)= 0.00256071 Iteration 2 RMS(Cart)= 0.00353561 RMS(Int)= 0.00081771 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00081770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08039 -0.00031 0.00000 -0.00085 -0.00085 2.07954 R2 2.63908 0.00373 0.00000 0.01085 0.01036 2.64944 R3 2.62951 -0.00208 0.00000 -0.00079 -0.00146 2.62805 R4 2.08014 -0.00039 0.00000 -0.00039 -0.00039 2.07975 R5 2.64499 -0.01002 0.00000 -0.03254 -0.03232 2.61267 R6 2.08250 0.00024 0.00000 0.00090 0.00090 2.08340 R7 4.12360 -0.00032 0.00000 -0.13584 -0.13577 3.98783 R8 2.81550 0.00027 0.00000 0.00781 0.00842 2.82393 R9 2.08415 -0.00054 0.00000 -0.00121 -0.00121 2.08293 R10 4.12208 -0.00015 0.00000 -0.00136 -0.00134 4.12074 R11 2.82358 -0.00360 0.00000 -0.02748 -0.02768 2.79590 R12 2.06583 -0.00057 0.00000 -0.00360 -0.00360 2.06223 R13 2.65697 -0.00023 0.00000 0.00620 0.00598 2.66295 R14 2.81639 -0.00026 0.00000 -0.01010 -0.01037 2.80602 R15 2.06505 0.00006 0.00000 0.00571 0.00571 2.07076 R16 2.80868 0.00199 0.00000 0.01626 0.01650 2.82518 R17 2.12821 0.00030 0.00000 -0.00066 -0.00066 2.12755 R18 2.12142 0.00020 0.00000 -0.00080 -0.00080 2.12062 R19 2.86766 0.00375 0.00000 0.03058 0.03104 2.89871 R20 2.12107 -0.00020 0.00000 -0.00149 -0.00149 2.11958 R21 2.12795 -0.00005 0.00000 0.00105 0.00105 2.12900 R22 2.30659 -0.00026 0.00000 0.00092 0.00092 2.30751 R23 2.66425 -0.00016 0.00000 -0.00954 -0.00933 2.65492 R24 2.30616 0.00026 0.00000 0.00094 0.00094 2.30710 R25 2.66095 0.00061 0.00000 0.01756 0.01745 2.67841 A1 2.10486 -0.00046 0.00000 -0.01096 -0.01054 2.09432 A2 2.10913 0.00001 0.00000 0.00130 0.00159 2.11073 A3 2.05486 0.00047 0.00000 0.01123 0.01047 2.06533 A4 2.10264 -0.00038 0.00000 -0.00817 -0.00833 2.09430 A5 2.06357 0.00122 0.00000 0.00907 0.00922 2.07279 A6 2.10538 -0.00087 0.00000 -0.00070 -0.00071 2.10467 A7 2.10736 0.00036 0.00000 -0.02378 -0.02369 2.08367 A8 1.69538 -0.00166 0.00000 -0.02052 -0.02042 1.67496 A9 2.09517 -0.00090 0.00000 -0.00016 -0.00024 2.09494 A10 1.70475 0.00018 0.00000 0.02227 0.02299 1.72775 A11 2.01196 0.00076 0.00000 0.02043 0.02046 2.03242 A12 1.65804 0.00100 0.00000 0.00915 0.00764 1.66568 A13 2.08654 0.00016 0.00000 0.01316 0.01239 2.09893 A14 1.69988 -0.00042 0.00000 -0.00335 -0.00376 1.69613 A15 2.10586 -0.00045 0.00000 -0.02084 -0.02101 2.08485 A16 1.71927 -0.00012 0.00000 -0.01813 -0.01669 1.70257 A17 2.02365 0.00042 0.00000 0.02237 0.02274 2.04640 A18 1.63550 0.00021 0.00000 -0.01731 -0.01885 1.61665 A19 1.56344 -0.00038 0.00000 -0.02966 -0.02800 1.53544 A20 1.87730 0.00023 0.00000 -0.00052 -0.00262 1.87468 A21 1.72267 -0.00015 0.00000 -0.00624 -0.00595 1.71672 A22 2.20397 -0.00005 0.00000 0.00852 0.00746 2.21142 A23 2.10228 0.00000 0.00000 0.00605 0.00541 2.10769 A24 1.86778 0.00020 0.00000 0.00450 0.00539 1.87317 A25 1.86929 0.00035 0.00000 0.01817 0.01513 1.88442 A26 1.55313 -0.00104 0.00000 0.01857 0.01984 1.57297 A27 1.74755 0.00028 0.00000 0.05631 0.05854 1.80609 A28 2.19628 0.00090 0.00000 -0.00587 -0.00715 2.18913 A29 1.87083 -0.00074 0.00000 -0.00603 -0.00736 1.86346 A30 2.10520 0.00012 0.00000 -0.03418 -0.03613 2.06907 A31 1.86949 0.00070 0.00000 0.00258 0.00267 1.87216 A32 1.91152 0.00127 0.00000 0.01171 0.01221 1.92373 A33 1.99426 -0.00288 0.00000 -0.01974 -0.02072 1.97355 A34 1.86623 -0.00084 0.00000 -0.00378 -0.00395 1.86228 A35 1.89888 0.00094 0.00000 0.01545 0.01673 1.91561 A36 1.91856 0.00089 0.00000 -0.00507 -0.00570 1.91286 A37 1.96658 0.00266 0.00000 0.02862 0.02656 1.99314 A38 1.92428 -0.00072 0.00000 0.00150 0.00204 1.92631 A39 1.88603 -0.00162 0.00000 -0.02116 -0.02041 1.86561 A40 1.92900 -0.00121 0.00000 -0.02069 -0.02049 1.90851 A41 1.90181 0.00014 0.00000 0.00580 0.00695 1.90876 A42 1.85192 0.00062 0.00000 0.00454 0.00419 1.85611 A43 2.35770 -0.00074 0.00000 -0.01523 -0.01534 2.34236 A44 1.89993 0.00066 0.00000 0.00287 0.00309 1.90302 A45 2.02555 0.00008 0.00000 0.01236 0.01225 2.03780 A46 2.35530 -0.00075 0.00000 0.00268 0.00296 2.35827 A47 1.89928 0.00087 0.00000 0.00068 0.00008 1.89937 A48 2.02853 -0.00012 0.00000 -0.00327 -0.00298 2.02555 A49 1.88694 -0.00099 0.00000 -0.00184 -0.00206 1.88488 D1 0.02127 -0.00019 0.00000 -0.03918 -0.03953 -0.01826 D2 -2.95831 0.00013 0.00000 -0.04049 -0.04071 -2.99901 D3 2.98331 -0.00009 0.00000 -0.02920 -0.02962 2.95368 D4 0.00373 0.00023 0.00000 -0.03050 -0.03079 -0.02707 D5 -0.00029 0.00073 0.00000 -0.00146 -0.00200 -0.00229 D6 1.80371 -0.00002 0.00000 0.00557 0.00638 1.81009 D7 -2.73391 -0.00006 0.00000 0.00381 0.00291 -2.73100 D8 -2.96186 0.00069 0.00000 -0.01015 -0.01071 -2.97257 D9 -1.15786 -0.00006 0.00000 -0.00312 -0.00233 -1.16020 D10 0.58770 -0.00010 0.00000 -0.00488 -0.00580 0.58190 D11 2.96153 -0.00043 0.00000 -0.03997 -0.04017 2.92136 D12 1.14315 -0.00007 0.00000 -0.02011 -0.02141 1.12174 D13 -0.58098 0.00005 0.00000 0.00710 0.00740 -0.57357 D14 -0.01779 -0.00016 0.00000 -0.04056 -0.04062 -0.05841 D15 -1.83617 0.00021 0.00000 -0.02070 -0.02186 -1.85803 D16 2.72289 0.00032 0.00000 0.00651 0.00695 2.72984 D17 1.02998 -0.00122 0.00000 0.08442 0.08463 1.11461 D18 -3.02983 -0.00057 0.00000 0.08896 0.08825 -2.94158 D19 -0.91883 -0.00063 0.00000 0.06266 0.06240 -0.85643 D20 -3.11587 -0.00120 0.00000 0.06009 0.06032 -3.05555 D21 -0.89250 -0.00055 0.00000 0.06463 0.06394 -0.82856 D22 1.21850 -0.00061 0.00000 0.03833 0.03809 1.25659 D23 -1.08470 -0.00020 0.00000 0.08641 0.08702 -0.99768 D24 1.13867 0.00045 0.00000 0.09095 0.09064 1.22931 D25 -3.03351 0.00039 0.00000 0.06465 0.06479 -2.96872 D26 1.51739 0.00092 0.00000 0.08929 0.08911 1.60650 D27 -2.74785 0.00096 0.00000 0.09222 0.09223 -2.65562 D28 -0.58698 0.00103 0.00000 0.08029 0.07912 -0.50786 D29 -1.23754 0.00024 0.00000 0.10394 0.10362 -1.13392 D30 0.78040 0.00028 0.00000 0.10687 0.10674 0.88714 D31 2.94127 0.00035 0.00000 0.09494 0.09364 3.03491 D32 -2.99906 -0.00060 0.00000 0.07074 0.06974 -2.92931 D33 -0.98112 -0.00057 0.00000 0.07368 0.07286 -0.90825 D34 1.17976 -0.00050 0.00000 0.06175 0.05976 1.23951 D35 3.06418 0.00005 0.00000 0.10616 0.10561 -3.11340 D36 -0.98161 -0.00009 0.00000 0.10343 0.10228 -0.87933 D37 0.95633 0.00013 0.00000 0.10569 0.10504 1.06137 D38 0.94388 0.00003 0.00000 0.09774 0.09763 1.04151 D39 -3.10191 -0.00012 0.00000 0.09502 0.09431 -3.00761 D40 -1.16397 0.00010 0.00000 0.09727 0.09707 -1.06690 D41 -1.09707 -0.00043 0.00000 0.08105 0.08026 -1.01681 D42 1.14033 -0.00057 0.00000 0.07832 0.07693 1.21725 D43 3.07827 -0.00035 0.00000 0.08058 0.07969 -3.12523 D44 0.53338 0.00015 0.00000 0.06180 0.06217 0.59555 D45 2.69756 -0.00003 0.00000 0.05673 0.05634 2.75390 D46 -1.56882 -0.00059 0.00000 0.05100 0.05098 -1.51784 D47 -2.99537 0.00057 0.00000 0.10568 0.10645 -2.88892 D48 -0.83119 0.00039 0.00000 0.10061 0.10062 -0.73057 D49 1.18562 -0.00017 0.00000 0.09489 0.09526 1.28087 D50 -1.22691 0.00061 0.00000 0.08014 0.08122 -1.14569 D51 0.93727 0.00042 0.00000 0.07507 0.07540 1.01267 D52 2.95407 -0.00014 0.00000 0.06935 0.07003 3.02411 D53 -0.02122 -0.00046 0.00000 -0.11178 -0.11331 -0.13453 D54 -1.79278 0.00021 0.00000 -0.14806 -0.14825 -1.94104 D55 1.84147 -0.00032 0.00000 -0.04334 -0.04369 1.79778 D56 1.77418 -0.00080 0.00000 -0.14759 -0.14921 1.62496 D57 0.00262 -0.00012 0.00000 -0.18388 -0.18415 -0.18154 D58 -2.64632 -0.00065 0.00000 -0.07916 -0.07959 -2.72591 D59 -1.85795 -0.00047 0.00000 -0.10640 -0.10777 -1.96572 D60 2.65367 0.00021 0.00000 -0.14268 -0.14271 2.51097 D61 0.00474 -0.00032 0.00000 -0.03796 -0.03814 -0.03341 D62 1.20490 -0.00025 0.00000 0.01311 0.01462 1.21952 D63 -1.95024 0.00002 0.00000 0.02230 0.02413 -1.92611 D64 -0.44734 0.00029 0.00000 0.05057 0.05015 -0.39719 D65 2.68070 0.00056 0.00000 0.05976 0.05966 2.74036 D66 -3.13272 0.00000 0.00000 0.01139 0.01098 -3.12174 D67 -0.00468 0.00027 0.00000 0.02059 0.02049 0.01581 D68 -1.19596 0.00015 0.00000 0.08418 0.08318 -1.11277 D69 1.94431 0.00052 0.00000 0.08412 0.08264 2.02695 D70 3.13961 -0.00010 0.00000 0.04350 0.04459 -3.09899 D71 -0.00331 0.00026 0.00000 0.04344 0.04404 0.04073 D72 0.45981 -0.00088 0.00000 0.13263 0.13159 0.59139 D73 -2.68312 -0.00052 0.00000 0.13257 0.13104 -2.55207 D74 0.03344 -0.00005 0.00000 -0.09601 -0.09658 -0.06313 D75 -2.12813 -0.00015 0.00000 -0.10329 -0.10291 -2.23105 D76 2.12656 -0.00030 0.00000 -0.10043 -0.10038 2.02618 D77 -2.05450 0.00024 0.00000 -0.09750 -0.09823 -2.15273 D78 2.06711 0.00015 0.00000 -0.10479 -0.10457 1.96255 D79 0.03862 0.00000 0.00000 -0.10193 -0.10203 -0.06341 D80 2.19053 0.00021 0.00000 -0.09901 -0.09989 2.09064 D81 0.02896 0.00011 0.00000 -0.10629 -0.10623 -0.07727 D82 -1.99954 -0.00003 0.00000 -0.10344 -0.10370 -2.10323 D83 0.00035 -0.00009 0.00000 -0.03035 -0.03115 -0.03080 D84 3.14090 0.00020 0.00000 -0.03042 -0.03161 3.10929 D85 0.00260 -0.00011 0.00000 0.00672 0.00736 0.00995 D86 3.13350 0.00010 0.00000 0.01402 0.01487 -3.13482 Item Value Threshold Converged? Maximum Force 0.010017 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.362577 0.001800 NO RMS Displacement 0.076427 0.001200 NO Predicted change in Energy=-1.152764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189748 0.852121 1.133175 2 1 0 -3.095493 0.616701 0.554227 3 6 0 -1.774285 2.183750 1.273991 4 1 0 -2.344313 2.991932 0.791152 5 6 0 -1.330994 -0.155731 1.558424 6 1 0 -1.564375 -1.204805 1.312549 7 6 0 -0.547135 2.439639 1.857177 8 1 0 -0.102064 3.446159 1.795808 9 6 0 0.684300 1.488205 0.329642 10 1 0 1.558540 1.741685 0.931603 11 6 0 0.159600 0.199371 0.107470 12 1 0 0.650939 -0.741882 0.378410 13 6 0 -0.438844 0.069297 2.735936 14 1 0 -0.991039 -0.293138 3.647673 15 1 0 0.486057 -0.560043 2.647703 16 6 0 -0.044680 1.540351 2.919169 17 1 0 1.071191 1.618628 3.001415 18 1 0 -0.461933 1.920204 3.894299 19 6 0 -0.608687 0.261377 -1.173536 20 6 0 0.286585 2.332657 -0.825173 21 8 0 0.477147 3.492598 -1.154921 22 8 0 -1.281655 -0.540319 -1.802377 23 8 0 -0.488968 1.551097 -1.717679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100444 0.000000 3 C 1.402025 2.172393 0.000000 4 H 2.172478 2.502424 1.100557 0.000000 5 C 1.390704 2.172215 2.398036 3.394599 0.000000 6 H 2.157361 2.497450 3.395268 4.300321 1.102486 7 C 2.396366 3.393362 1.382563 2.161315 2.727570 8 H 3.395076 4.302089 2.159234 2.498667 3.813166 9 C 3.051298 3.885459 2.724008 3.412724 2.876429 10 H 3.857670 4.802918 3.379404 4.100623 3.513190 11 C 2.645296 3.312007 3.006400 3.812532 2.110270 12 H 3.343653 3.989037 3.904241 4.804504 2.379930 13 C 2.499463 3.480989 2.896825 3.994345 1.494357 14 H 3.011847 3.850447 3.518922 4.558810 2.121183 15 H 3.383479 4.312177 3.811119 4.906557 2.156774 16 C 2.874848 3.969072 2.472266 3.453093 2.526446 17 H 3.835567 4.934961 3.376401 4.293820 3.316786 18 H 3.427821 4.448690 2.942403 3.784373 3.243623 19 C 2.858259 3.048873 3.323331 3.785278 2.856451 20 C 3.487024 4.035555 2.945479 3.157337 3.806596 21 O 4.395433 4.894459 3.561130 3.463886 4.893048 22 O 3.373571 3.190969 4.138511 4.509149 3.383093 23 O 3.392431 3.581707 3.316983 3.436938 3.788815 6 7 8 9 10 6 H 0.000000 7 C 3.822743 0.000000 8 H 4.899322 1.102242 0.000000 9 C 3.643480 2.180603 2.569357 0.000000 10 H 4.310396 2.403684 2.531736 1.091286 0.000000 11 C 2.529035 2.929121 3.668867 1.409171 2.239410 12 H 2.448373 3.707319 4.485055 2.230870 2.701457 13 C 2.217246 2.530310 3.521429 3.010815 3.168918 14 H 2.571508 3.297120 4.266383 4.121806 4.244749 15 H 2.530341 3.269635 4.137786 3.099683 3.064828 16 C 3.525135 1.479529 2.212992 2.690684 2.561497 17 H 4.215477 2.145302 2.483925 2.702789 2.129971 18 H 4.200773 2.104029 2.619486 3.769252 3.590508 19 C 3.040337 3.732806 4.383664 2.331623 3.364491 20 C 4.528747 2.810968 2.874105 1.484882 2.247973 21 O 5.685228 3.351211 3.007398 2.502885 2.930647 22 O 3.197536 4.776191 5.498215 3.539123 4.555095 23 O 4.234829 3.684086 4.010679 2.360516 3.353701 11 12 13 14 15 11 C 0.000000 12 H 1.095802 0.000000 13 C 2.698868 2.720950 0.000000 14 H 3.754940 3.685858 1.125852 0.000000 15 H 2.671342 2.282530 1.122184 1.803605 0.000000 16 C 3.121796 3.485388 1.533930 2.188150 2.183354 17 H 3.349658 3.553699 2.179705 2.885358 2.283441 18 H 4.205668 4.548260 2.183620 2.289031 2.933311 19 C 1.495021 2.236454 3.917871 4.868033 4.058949 20 C 2.331707 3.321771 4.281419 5.341674 4.524199 21 O 3.541159 4.506898 5.262775 6.289061 5.557332 22 O 2.504370 2.920852 4.655990 5.463387 4.788361 23 O 2.361985 3.309189 4.693925 5.695637 4.946125 16 17 18 19 20 16 C 0.000000 17 H 1.121632 0.000000 18 H 1.126618 1.799627 0.000000 19 C 4.324825 4.700462 5.334435 0.000000 20 C 3.841560 3.970922 4.796229 2.283215 0.000000 21 O 4.547722 4.597802 5.371119 3.408838 1.220865 22 O 5.305872 5.768306 6.259252 1.221082 3.415888 23 O 4.658096 4.970765 5.624168 1.404921 1.417351 21 22 23 21 O 0.000000 22 O 4.447134 0.000000 23 O 2.240424 2.238202 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 0.893446 -0.850138 1.354614 2 1 0 0.439962 -1.503046 2.115562 3 6 0 0.825047 0.543098 1.495645 4 1 0 0.302901 0.983792 2.358418 5 6 0 1.355490 -1.369765 0.150222 6 1 0 1.266963 -2.451828 -0.041552 7 6 0 1.248704 1.339414 0.447849 8 1 0 1.018510 2.417330 0.441074 9 6 0 -0.260746 0.714995 -0.996688 10 1 0 0.216280 1.375697 -1.722515 11 6 0 -0.267340 -0.694010 -1.017260 12 1 0 0.069966 -1.318686 -1.851998 13 6 0 2.402562 -0.639588 -0.626687 14 1 0 3.402132 -1.042416 -0.300905 15 1 0 2.303775 -0.868303 -1.720865 16 6 0 2.360663 0.878748 -0.412580 17 1 0 2.322880 1.393572 -1.408365 18 1 0 3.316652 1.212900 0.081075 19 6 0 -1.464658 -1.131188 -0.235984 20 6 0 -1.467729 1.151980 -0.250290 21 8 0 -1.957203 2.229895 0.048081 22 8 0 -1.919255 -2.216888 0.089036 23 8 0 -2.175124 0.004458 0.187511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559062 0.8628044 0.6519557 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 468.9135841557 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 -0.021347 0.000401 -0.008136 Ang= -2.62 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) = -0.501329436601E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.002411989 0.010545352 -0.000294398 2 1 -0.000065344 -0.000277419 -0.000083233 3 6 -0.013245807 -0.005197321 -0.005807258 4 1 -0.000702140 0.000017396 -0.000353650 5 6 0.005468395 -0.002037536 0.000822664 6 1 0.000589159 -0.000639794 0.000576863 7 6 0.007890682 0.001130218 -0.003856419 8 1 -0.000047972 0.000422342 0.001244549 9 6 -0.001450811 0.003652467 -0.000783997 10 1 0.001903471 -0.000756792 -0.001502202 11 6 0.002228284 -0.004312539 -0.002153630 12 1 -0.000876171 0.000385668 0.002108292 13 6 -0.001255284 0.006104960 -0.000908121 14 1 0.000968593 0.001551278 0.000148689 15 1 -0.000478086 0.000025132 -0.000124914 16 6 0.001573946 -0.009556525 0.009169722 17 1 0.000686410 -0.000013217 0.000805846 18 1 -0.000054809 -0.001526824 0.000748034 19 6 0.000036768 -0.000094652 0.000997406 20 6 -0.002930256 -0.001944289 -0.002714423 21 8 -0.000307731 -0.001840156 0.000053342 22 8 0.001228919 0.001171491 -0.000413688 23 8 0.001251774 0.003190758 0.002320525 ------------------------------------------------------------------- Cartesian Forces: Max 0.013245807 RMS 0.003395727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011429747 RMS 0.001728835 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04591 -0.00005 0.00436 0.00771 0.00951 Eigenvalues --- 0.01073 0.01605 0.01690 0.02038 0.02154 Eigenvalues --- 0.02691 0.02749 0.02992 0.03144 0.03566 Eigenvalues --- 0.03620 0.03738 0.03783 0.03890 0.04037 Eigenvalues --- 0.04263 0.04614 0.05668 0.05959 0.06063 Eigenvalues --- 0.06307 0.06444 0.06889 0.07269 0.08216 Eigenvalues --- 0.08744 0.09618 0.09862 0.09970 0.10899 Eigenvalues --- 0.11646 0.13035 0.14063 0.15796 0.22568 Eigenvalues --- 0.26089 0.28044 0.31483 0.33150 0.34253 Eigenvalues --- 0.35008 0.38184 0.39308 0.39600 0.39801 Eigenvalues --- 0.39964 0.40236 0.40674 0.40779 0.42467 Eigenvalues --- 0.43275 0.44624 0.45181 0.47243 0.59020 Eigenvalues --- 0.63311 0.94460 0.95807 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D73 D72 1 0.54545 0.52501 0.17310 -0.16171 -0.15861 D28 D26 D13 D7 D10 1 0.13599 0.13255 0.13126 -0.13108 -0.12928 RFO step: Lambda0=9.581679038D-05 Lambda=-2.38656563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03189456 RMS(Int)= 0.00049223 Iteration 2 RMS(Cart)= 0.00060889 RMS(Int)= 0.00017191 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07954 0.00016 0.00000 0.00011 0.00011 2.07965 R2 2.64944 -0.00743 0.00000 -0.01092 -0.01086 2.63858 R3 2.62805 0.00649 0.00000 0.01158 0.01150 2.63955 R4 2.07975 0.00053 0.00000 -0.00030 -0.00030 2.07945 R5 2.61267 0.01143 0.00000 0.02292 0.02306 2.63573 R6 2.08340 0.00036 0.00000 0.00043 0.00043 2.08383 R7 3.98783 0.00036 0.00000 0.05315 0.05328 4.04111 R8 2.82393 -0.00001 0.00000 -0.00666 -0.00651 2.81741 R9 2.08293 0.00030 0.00000 -0.00099 -0.00099 2.08194 R10 4.12074 0.00125 0.00000 0.00711 0.00694 4.12768 R11 2.79590 0.00973 0.00000 0.02776 0.02762 2.82353 R12 2.06223 0.00052 0.00000 0.00182 0.00182 2.06406 R13 2.66295 0.00032 0.00000 -0.00089 -0.00091 2.66203 R14 2.80602 -0.00015 0.00000 0.00262 0.00258 2.80860 R15 2.07076 -0.00020 0.00000 -0.00389 -0.00389 2.06688 R16 2.82518 -0.00059 0.00000 -0.00253 -0.00244 2.82274 R17 2.12755 -0.00085 0.00000 0.00044 0.00044 2.12799 R18 2.12062 -0.00040 0.00000 0.00108 0.00108 2.12170 R19 2.89871 -0.00684 0.00000 -0.02642 -0.02640 2.87231 R20 2.11958 0.00074 0.00000 0.00044 0.00044 2.12002 R21 2.12900 0.00015 0.00000 -0.00016 -0.00016 2.12884 R22 2.30751 -0.00123 0.00000 -0.00213 -0.00213 2.30538 R23 2.65492 0.00048 0.00000 0.00603 0.00602 2.66094 R24 2.30710 -0.00181 0.00000 -0.00051 -0.00051 2.30659 R25 2.67841 -0.00410 0.00000 -0.02100 -0.02110 2.65731 A1 2.09432 0.00005 0.00000 0.00884 0.00891 2.10323 A2 2.11073 -0.00044 0.00000 -0.00685 -0.00676 2.10396 A3 2.06533 0.00042 0.00000 -0.00086 -0.00106 2.06427 A4 2.09430 0.00047 0.00000 0.00755 0.00751 2.10181 A5 2.07279 -0.00205 0.00000 -0.01285 -0.01281 2.05998 A6 2.10467 0.00158 0.00000 0.00541 0.00540 2.11007 A7 2.08367 -0.00030 0.00000 0.00390 0.00398 2.08765 A8 1.67496 0.00051 0.00000 0.00982 0.00975 1.68471 A9 2.09494 0.00065 0.00000 0.00189 0.00194 2.09687 A10 1.72775 -0.00041 0.00000 -0.00570 -0.00562 1.72213 A11 2.03242 -0.00062 0.00000 -0.00500 -0.00510 2.02732 A12 1.66568 0.00059 0.00000 -0.00644 -0.00658 1.65911 A13 2.09893 -0.00053 0.00000 -0.00213 -0.00229 2.09664 A14 1.69613 0.00014 0.00000 -0.00536 -0.00571 1.69042 A15 2.08485 0.00033 0.00000 0.00326 0.00307 2.08792 A16 1.70257 -0.00006 0.00000 -0.00861 -0.00824 1.69433 A17 2.04640 -0.00012 0.00000 -0.00961 -0.00959 2.03681 A18 1.61665 0.00089 0.00000 0.03934 0.03924 1.65588 A19 1.53544 0.00066 0.00000 0.00264 0.00301 1.53845 A20 1.87468 -0.00071 0.00000 -0.00011 -0.00073 1.87395 A21 1.71672 0.00060 0.00000 0.00954 0.00955 1.72627 A22 2.21142 -0.00077 0.00000 -0.01390 -0.01400 2.19743 A23 2.10769 0.00054 0.00000 0.00776 0.00760 2.11529 A24 1.87317 0.00001 0.00000 0.00135 0.00159 1.87476 A25 1.88442 -0.00010 0.00000 -0.00489 -0.00572 1.87870 A26 1.57297 -0.00010 0.00000 -0.00467 -0.00428 1.56869 A27 1.80609 0.00028 0.00000 -0.03304 -0.03266 1.77343 A28 2.18913 -0.00009 0.00000 0.00798 0.00782 2.19695 A29 1.86346 -0.00098 0.00000 -0.00529 -0.00564 1.85782 A30 2.06907 0.00112 0.00000 0.02242 0.02203 2.09109 A31 1.87216 0.00007 0.00000 0.00715 0.00732 1.87948 A32 1.92373 -0.00125 0.00000 -0.00662 -0.00686 1.91687 A33 1.97355 0.00315 0.00000 0.01484 0.01489 1.98844 A34 1.86228 0.00058 0.00000 -0.00668 -0.00665 1.85563 A35 1.91561 -0.00192 0.00000 -0.01920 -0.01927 1.89634 A36 1.91286 -0.00077 0.00000 0.00893 0.00891 1.92177 A37 1.99314 -0.00306 0.00000 -0.01884 -0.01909 1.97405 A38 1.92631 0.00106 0.00000 -0.00161 -0.00135 1.92497 A39 1.86561 0.00215 0.00000 0.00873 0.00858 1.87420 A40 1.90851 0.00089 0.00000 0.01768 0.01766 1.92617 A41 1.90876 -0.00026 0.00000 -0.00626 -0.00611 1.90265 A42 1.85611 -0.00062 0.00000 0.00116 0.00113 1.85724 A43 2.34236 0.00094 0.00000 0.00892 0.00887 2.35123 A44 1.90302 0.00015 0.00000 0.00196 0.00205 1.90507 A45 2.03780 -0.00109 0.00000 -0.01087 -0.01092 2.02688 A46 2.35827 0.00016 0.00000 -0.00525 -0.00520 2.35306 A47 1.89937 0.00059 0.00000 0.00263 0.00250 1.90187 A48 2.02555 -0.00075 0.00000 0.00260 0.00266 2.02820 A49 1.88488 0.00025 0.00000 0.00013 0.00000 1.88488 D1 -0.01826 0.00018 0.00000 -0.00404 -0.00407 -0.02234 D2 -2.99901 -0.00002 0.00000 -0.00532 -0.00522 -3.00423 D3 2.95368 0.00028 0.00000 0.00269 0.00256 2.95624 D4 -0.02707 0.00008 0.00000 0.00141 0.00142 -0.02565 D5 -0.00229 -0.00017 0.00000 0.01191 0.01190 0.00962 D6 1.81009 -0.00042 0.00000 0.01213 0.01224 1.82233 D7 -2.73100 0.00072 0.00000 0.01090 0.01084 -2.72016 D8 -2.97257 -0.00032 0.00000 0.00351 0.00368 -2.96889 D9 -1.16020 -0.00057 0.00000 0.00373 0.00402 -1.15617 D10 0.58190 0.00057 0.00000 0.00250 0.00262 0.58452 D11 2.92136 0.00057 0.00000 0.00925 0.00913 2.93049 D12 1.12174 0.00068 0.00000 0.02341 0.02305 1.14479 D13 -0.57357 -0.00050 0.00000 -0.01994 -0.02004 -0.59362 D14 -0.05841 0.00048 0.00000 0.00778 0.00779 -0.05062 D15 -1.85803 0.00060 0.00000 0.02193 0.02171 -1.83631 D16 2.72984 -0.00059 0.00000 -0.02142 -0.02138 2.70846 D17 1.11461 0.00050 0.00000 -0.04576 -0.04574 1.06887 D18 -2.94158 0.00034 0.00000 -0.04029 -0.04046 -2.98204 D19 -0.85643 0.00152 0.00000 -0.02288 -0.02301 -0.87944 D20 -3.05555 0.00023 0.00000 -0.04053 -0.04045 -3.09600 D21 -0.82856 0.00007 0.00000 -0.03505 -0.03517 -0.86373 D22 1.25659 0.00124 0.00000 -0.01765 -0.01772 1.23887 D23 -0.99768 -0.00036 0.00000 -0.04825 -0.04820 -1.04588 D24 1.22931 -0.00052 0.00000 -0.04278 -0.04292 1.18639 D25 -2.96872 0.00066 0.00000 -0.02537 -0.02547 -2.99420 D26 1.60650 -0.00104 0.00000 -0.00247 -0.00232 1.60418 D27 -2.65562 -0.00096 0.00000 -0.00987 -0.00974 -2.66537 D28 -0.50786 -0.00064 0.00000 0.00744 0.00750 -0.50036 D29 -1.13392 -0.00024 0.00000 -0.00543 -0.00536 -1.13928 D30 0.88714 -0.00016 0.00000 -0.01283 -0.01279 0.87435 D31 3.03491 0.00016 0.00000 0.00448 0.00445 3.03936 D32 -2.92931 0.00004 0.00000 0.00553 0.00551 -2.92380 D33 -0.90825 0.00012 0.00000 -0.00187 -0.00191 -0.91017 D34 1.23951 0.00044 0.00000 0.01544 0.01533 1.25484 D35 -3.11340 -0.00065 0.00000 -0.04927 -0.04935 3.12043 D36 -0.87933 -0.00137 0.00000 -0.06314 -0.06332 -0.94265 D37 1.06137 -0.00132 0.00000 -0.05796 -0.05802 1.00335 D38 1.04151 -0.00012 0.00000 -0.04381 -0.04384 0.99767 D39 -3.00761 -0.00084 0.00000 -0.05769 -0.05781 -3.06541 D40 -1.06690 -0.00079 0.00000 -0.05250 -0.05251 -1.11941 D41 -1.01681 -0.00014 0.00000 -0.03986 -0.03996 -1.05678 D42 1.21725 -0.00086 0.00000 -0.05373 -0.05393 1.16333 D43 -3.12523 -0.00082 0.00000 -0.04855 -0.04863 3.10933 D44 0.59555 0.00068 0.00000 0.03144 0.03143 0.62698 D45 2.75390 0.00041 0.00000 0.03957 0.03954 2.79345 D46 -1.51784 0.00141 0.00000 0.04495 0.04496 -1.47288 D47 -2.88892 -0.00043 0.00000 0.00450 0.00458 -2.88434 D48 -0.73057 -0.00070 0.00000 0.01263 0.01270 -0.71787 D49 1.28087 0.00030 0.00000 0.01802 0.01811 1.29899 D50 -1.14569 -0.00004 0.00000 0.01432 0.01448 -1.13121 D51 1.01267 -0.00031 0.00000 0.02245 0.02259 1.03526 D52 3.02411 0.00069 0.00000 0.02783 0.02801 3.05212 D53 -0.13453 0.00081 0.00000 0.06120 0.06083 -0.07370 D54 -1.94104 0.00106 0.00000 0.06733 0.06726 -1.87377 D55 1.79778 0.00063 0.00000 0.01887 0.01878 1.81656 D56 1.62496 0.00075 0.00000 0.05820 0.05781 1.68278 D57 -0.18154 0.00101 0.00000 0.06433 0.06424 -0.11729 D58 -2.72591 0.00057 0.00000 0.01587 0.01576 -2.71015 D59 -1.96572 0.00042 0.00000 0.04998 0.04974 -1.91598 D60 2.51097 0.00067 0.00000 0.05611 0.05617 2.56713 D61 -0.03341 0.00024 0.00000 0.00765 0.00769 -0.02572 D62 1.21952 0.00063 0.00000 0.00950 0.00991 1.22944 D63 -1.92611 0.00049 0.00000 0.00225 0.00273 -1.92338 D64 -0.39719 -0.00060 0.00000 -0.00070 -0.00084 -0.39803 D65 2.74036 -0.00074 0.00000 -0.00795 -0.00802 2.73234 D66 -3.12174 0.00010 0.00000 0.01349 0.01335 -3.10839 D67 0.01581 -0.00004 0.00000 0.00625 0.00617 0.02198 D68 -1.11277 -0.00067 0.00000 -0.04447 -0.04450 -1.15728 D69 2.02695 -0.00074 0.00000 -0.04117 -0.04128 1.98567 D70 -3.09899 -0.00029 0.00000 -0.02254 -0.02238 -3.12137 D71 0.04073 -0.00036 0.00000 -0.01925 -0.01915 0.02158 D72 0.59139 -0.00027 0.00000 -0.06213 -0.06238 0.52901 D73 -2.55207 -0.00034 0.00000 -0.05884 -0.05915 -2.61123 D74 -0.06313 -0.00007 0.00000 -0.02189 -0.02184 -0.08497 D75 -2.23105 0.00008 0.00000 -0.01984 -0.01974 -2.25079 D76 2.02618 0.00046 0.00000 -0.02767 -0.02760 1.99858 D77 -2.15273 -0.00090 0.00000 -0.02737 -0.02732 -2.18005 D78 1.96255 -0.00075 0.00000 -0.02532 -0.02522 1.93733 D79 -0.06341 -0.00036 0.00000 -0.03315 -0.03308 -0.09649 D80 2.09064 -0.00003 0.00000 -0.01332 -0.01325 2.07739 D81 -0.07727 0.00012 0.00000 -0.01128 -0.01115 -0.08842 D82 -2.10323 0.00051 0.00000 -0.01910 -0.01901 -2.12224 D83 -0.03080 0.00030 0.00000 0.02298 0.02291 -0.00790 D84 3.10929 0.00025 0.00000 0.02565 0.02548 3.13477 D85 0.00995 -0.00017 0.00000 -0.01832 -0.01816 -0.00821 D86 -3.13482 -0.00028 0.00000 -0.02403 -0.02386 3.12451 Item Value Threshold Converged? Maximum Force 0.011430 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.136652 0.001800 NO RMS Displacement 0.031795 0.001200 NO Predicted change in Energy=-1.262154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189373 0.881214 1.124651 2 1 0 -3.097297 0.647794 0.548199 3 6 0 -1.763495 2.202782 1.271898 4 1 0 -2.319775 3.023905 0.795257 5 6 0 -1.337303 -0.139974 1.551473 6 1 0 -1.573320 -1.187361 1.299958 7 6 0 -0.522302 2.429010 1.866568 8 1 0 -0.062218 3.429104 1.822855 9 6 0 0.689099 1.506764 0.300355 10 1 0 1.576484 1.775717 0.877611 11 6 0 0.197057 0.201843 0.101669 12 1 0 0.691638 -0.723577 0.410314 13 6 0 -0.451339 0.068790 2.732278 14 1 0 -1.006142 -0.290393 3.644008 15 1 0 0.461374 -0.578927 2.642840 16 6 0 -0.045000 1.517198 2.949737 17 1 0 1.068197 1.597451 3.063461 18 1 0 -0.490969 1.882131 3.917731 19 6 0 -0.590404 0.235460 -1.167192 20 6 0 0.241455 2.331281 -0.852343 21 8 0 0.404834 3.491210 -1.195447 22 8 0 -1.238129 -0.584048 -1.797388 23 8 0 -0.532924 1.532480 -1.712352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100503 0.000000 3 C 1.396279 2.172730 0.000000 4 H 2.171780 2.512266 1.100398 0.000000 5 C 1.396792 2.173641 2.397563 3.398124 0.000000 6 H 2.165469 2.501088 3.395588 4.306585 1.102716 7 C 2.392747 3.397267 1.394766 2.175434 2.713520 8 H 3.391758 4.309541 2.168355 2.513306 3.799712 9 C 3.058820 3.890508 2.728288 3.405872 2.895401 10 H 3.878511 4.819228 3.390178 4.092137 3.551636 11 C 2.683857 3.354255 3.035944 3.844416 2.138465 12 H 3.374294 4.031836 3.915812 4.822905 2.399884 13 C 2.503051 3.479446 2.899722 3.996975 1.490911 14 H 3.019910 3.851903 3.523693 4.563506 2.123910 15 H 3.385761 4.307727 3.816731 4.912103 2.149187 16 C 2.886824 3.979920 2.497678 3.476572 2.524165 17 H 3.857945 4.957795 3.405085 4.319476 3.330343 18 H 3.418729 4.435119 2.953401 3.794473 3.225580 19 C 2.868143 3.065468 3.345991 3.823265 2.844283 20 C 3.452553 3.992858 2.923822 3.123173 3.791821 21 O 4.350269 4.836345 3.528383 3.406577 4.875050 22 O 3.404434 3.236621 4.178869 4.572645 3.379631 23 O 3.349113 3.531114 3.296870 3.421298 3.754555 6 7 8 9 10 6 H 0.000000 7 C 3.808388 0.000000 8 H 4.885550 1.101716 0.000000 9 C 3.657329 2.184274 2.564737 0.000000 10 H 4.345052 2.410339 2.512473 1.092251 0.000000 11 C 2.549513 2.931316 3.666731 1.408687 2.232036 12 H 2.477216 3.678740 4.450655 2.233051 2.692172 13 C 2.210950 2.514981 3.502881 3.046739 3.235036 14 H 2.573094 3.284592 4.247617 4.157358 4.311812 15 H 2.512669 3.258512 4.124420 3.144711 3.147039 16 C 3.517409 1.494146 2.219357 2.749224 2.643813 17 H 4.224066 2.157250 2.484330 2.790465 2.251239 18 H 4.176841 2.123047 2.639216 3.823464 3.678046 19 C 3.012867 3.744329 4.406668 2.325303 3.353955 20 C 4.506289 2.825836 2.907596 1.486245 2.254705 21 O 5.659431 3.371021 3.054855 2.501250 2.934833 22 O 3.173309 4.797447 5.531212 3.533585 4.543804 23 O 4.189745 3.689518 4.039360 2.354780 3.349130 11 12 13 14 15 11 C 0.000000 12 H 1.093744 0.000000 13 C 2.712605 2.706614 0.000000 14 H 3.773347 3.677891 1.126086 0.000000 15 H 2.671520 2.249026 1.122756 1.799775 0.000000 16 C 3.146464 3.465887 1.519962 2.161756 2.178150 17 H 3.388040 3.545160 2.180705 2.864240 2.298212 18 H 4.226000 4.526616 2.166812 2.249486 2.930718 19 C 1.493731 2.247645 3.905507 4.857674 4.035568 20 C 2.333798 3.336034 4.295153 5.352274 4.553458 21 O 3.541979 4.519419 5.279490 6.301721 5.594788 22 O 2.506751 2.935544 4.643610 5.454249 4.754363 23 O 2.365193 3.330924 4.680148 5.677798 4.941090 16 17 18 19 20 16 C 0.000000 17 H 1.121865 0.000000 18 H 1.126534 1.800505 0.000000 19 C 4.346196 4.743880 5.345826 0.000000 20 C 3.898794 4.068848 4.846833 2.276749 0.000000 21 O 4.613201 4.707937 5.434721 3.404586 1.220593 22 O 5.326723 5.805681 6.269200 1.219954 3.403149 23 O 4.687576 5.037479 5.641086 1.408107 1.406187 21 22 23 21 O 0.000000 22 O 4.435018 0.000000 23 O 2.232309 2.232540 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 0.870835 -0.791514 1.389249 2 1 0 0.410049 -1.417484 2.168316 3 6 0 0.823055 0.601078 1.478685 4 1 0 0.305586 1.088091 2.318876 5 6 0 1.335796 -1.362738 0.202429 6 1 0 1.231168 -2.448820 0.042864 7 6 0 1.272622 1.343757 0.387040 8 1 0 1.070592 2.425451 0.333192 9 6 0 -0.277547 0.710290 -1.015368 10 1 0 0.181722 1.361663 -1.762227 11 6 0 -0.276619 -0.698258 -1.035156 12 1 0 0.092501 -1.327598 -1.849991 13 6 0 2.399156 -0.681450 -0.589991 14 1 0 3.393041 -1.083591 -0.245691 15 1 0 2.304272 -0.960137 -1.673463 16 6 0 2.407704 0.830890 -0.438206 17 1 0 2.410290 1.324305 -1.445735 18 1 0 3.362503 1.143196 0.071601 19 6 0 -1.464378 -1.133122 -0.240576 20 6 0 -1.473833 1.143598 -0.247210 21 8 0 -1.963919 2.222429 0.045687 22 8 0 -1.933078 -2.212335 0.081767 23 8 0 -2.160812 0.004874 0.209658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591434 0.8565973 0.6507629 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 468.5698000997 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009374 0.000721 0.002694 Ang= 1.12 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) = -0.511110074884E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000559489 -0.000669726 0.001146554 2 1 0.000164463 0.000075712 -0.000315436 3 6 0.001563960 -0.000717334 0.001481014 4 1 0.000207057 0.000025808 -0.000068443 5 6 -0.000213829 0.001972689 -0.001630068 6 1 0.000357473 0.000084778 -0.000035642 7 6 0.001243049 -0.001997930 -0.000723449 8 1 -0.000315998 0.000185240 0.000777938 9 6 -0.000150902 0.001669402 0.004140561 10 1 0.000571147 0.000295524 -0.000865698 11 6 -0.001179256 -0.000412076 -0.002785597 12 1 -0.000863261 -0.000019074 0.001180124 13 6 -0.000371664 -0.002372064 0.001202306 14 1 -0.000353279 -0.000510277 -0.000124174 15 1 0.000162154 0.000106483 -0.000035212 16 6 -0.001288714 0.003556124 -0.003235294 17 1 -0.000026108 -0.000289062 -0.000496292 18 1 0.000166755 0.000368412 -0.000230347 19 6 0.000366766 -0.000801505 0.000937469 20 6 0.000990813 0.000822323 0.001818774 21 8 0.000144602 0.000922657 0.000024407 22 8 -0.000132234 -0.001044085 -0.000691997 23 8 -0.001602482 -0.001252018 -0.001471498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140561 RMS 0.001215054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003677068 RMS 0.000581164 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04503 -0.00492 0.00269 0.00784 0.00946 Eigenvalues --- 0.01073 0.01621 0.01690 0.02105 0.02158 Eigenvalues --- 0.02693 0.02753 0.03005 0.03154 0.03572 Eigenvalues --- 0.03628 0.03755 0.03798 0.03887 0.04046 Eigenvalues --- 0.04242 0.04602 0.05669 0.06017 0.06054 Eigenvalues --- 0.06307 0.06441 0.06916 0.07272 0.08245 Eigenvalues --- 0.08807 0.09632 0.09856 0.09999 0.10930 Eigenvalues --- 0.11823 0.13054 0.14065 0.15755 0.22610 Eigenvalues --- 0.26352 0.28053 0.31615 0.33233 0.34263 Eigenvalues --- 0.35009 0.38244 0.39317 0.39605 0.39801 Eigenvalues --- 0.39966 0.40240 0.40675 0.40777 0.42483 Eigenvalues --- 0.43305 0.44645 0.45186 0.47400 0.59195 Eigenvalues --- 0.63482 0.94462 0.95849 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D73 D72 1 0.54595 0.51892 0.16839 -0.15614 -0.15298 D13 D7 D28 D26 D10 1 0.13484 -0.13439 0.13346 0.13319 -0.12928 RFO step: Lambda0=2.905788905D-05 Lambda=-5.55761723D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07989764 RMS(Int)= 0.00278117 Iteration 2 RMS(Cart)= 0.00387087 RMS(Int)= 0.00079767 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00079765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07965 0.00001 0.00000 0.00095 0.00095 2.08060 R2 2.63858 0.00003 0.00000 0.00765 0.00765 2.64623 R3 2.63955 -0.00136 0.00000 -0.02596 -0.02603 2.61352 R4 2.07945 -0.00006 0.00000 0.00008 0.00008 2.07953 R5 2.63573 -0.00180 0.00000 -0.01097 -0.01090 2.62483 R6 2.08383 -0.00015 0.00000 -0.00127 -0.00127 2.08256 R7 4.04111 -0.00123 0.00000 0.10576 0.10534 4.14646 R8 2.81741 -0.00022 0.00000 0.00128 0.00171 2.81913 R9 2.08194 0.00001 0.00000 0.00237 0.00237 2.08431 R10 4.12768 -0.00195 0.00000 -0.11807 -0.11826 4.00942 R11 2.82353 -0.00368 0.00000 -0.03240 -0.03204 2.79149 R12 2.06406 0.00008 0.00000 0.00258 0.00258 2.06664 R13 2.66203 0.00167 0.00000 0.00199 0.00103 2.66306 R14 2.80860 -0.00011 0.00000 0.01138 0.01139 2.81998 R15 2.06688 -0.00004 0.00000 -0.00141 -0.00141 2.06546 R16 2.82274 -0.00044 0.00000 -0.02403 -0.02401 2.79873 R17 2.12799 0.00024 0.00000 -0.00062 -0.00062 2.12737 R18 2.12170 0.00007 0.00000 -0.00097 -0.00097 2.12074 R19 2.87231 0.00176 0.00000 0.02813 0.02914 2.90145 R20 2.12002 -0.00010 0.00000 -0.00020 -0.00020 2.11981 R21 2.12884 -0.00014 0.00000 -0.00023 -0.00023 2.12861 R22 2.30538 0.00113 0.00000 0.00521 0.00521 2.31059 R23 2.66094 0.00049 0.00000 0.00109 0.00106 2.66199 R24 2.30659 0.00089 0.00000 -0.00011 -0.00011 2.30647 R25 2.65731 0.00288 0.00000 0.03339 0.03336 2.69067 A1 2.10323 -0.00007 0.00000 -0.00850 -0.00863 2.09459 A2 2.10396 0.00009 0.00000 0.00557 0.00564 2.10961 A3 2.06427 -0.00005 0.00000 0.00134 0.00127 2.06554 A4 2.10181 -0.00015 0.00000 -0.00134 -0.00148 2.10033 A5 2.05998 0.00060 0.00000 0.00314 0.00318 2.06316 A6 2.11007 -0.00046 0.00000 -0.00419 -0.00429 2.10577 A7 2.08765 0.00036 0.00000 0.01640 0.01612 2.10377 A8 1.68471 0.00007 0.00000 0.00472 0.00444 1.68915 A9 2.09687 -0.00018 0.00000 0.00843 0.00806 2.10494 A10 1.72213 -0.00025 0.00000 -0.01965 -0.01908 1.70305 A11 2.02732 -0.00019 0.00000 -0.00746 -0.00782 2.01950 A12 1.65911 0.00018 0.00000 -0.02952 -0.03014 1.62897 A13 2.09664 0.00031 0.00000 0.00546 0.00479 2.10143 A14 1.69042 0.00011 0.00000 0.00698 0.00719 1.69760 A15 2.08792 -0.00036 0.00000 -0.00845 -0.00899 2.07893 A16 1.69433 0.00014 0.00000 0.01512 0.01596 1.71029 A17 2.03681 -0.00005 0.00000 -0.01495 -0.01501 2.02179 A18 1.65588 0.00001 0.00000 0.02614 0.02519 1.68107 A19 1.53845 0.00009 0.00000 0.00537 0.00643 1.54488 A20 1.87395 0.00017 0.00000 0.01756 0.01487 1.88883 A21 1.72627 -0.00015 0.00000 0.03318 0.03497 1.76124 A22 2.19743 0.00043 0.00000 0.02009 0.01886 2.21628 A23 2.11529 -0.00007 0.00000 -0.02293 -0.02356 2.09174 A24 1.87476 -0.00041 0.00000 -0.02272 -0.02246 1.85230 A25 1.87870 -0.00041 0.00000 -0.01030 -0.01263 1.86607 A26 1.56869 -0.00008 0.00000 -0.04860 -0.04721 1.52148 A27 1.77343 -0.00009 0.00000 -0.04247 -0.04050 1.73292 A28 2.19695 -0.00016 0.00000 0.00320 0.00054 2.19749 A29 1.85782 0.00088 0.00000 0.03293 0.03260 1.89042 A30 2.09109 -0.00044 0.00000 0.01977 0.01679 2.10788 A31 1.87948 0.00000 0.00000 -0.00271 -0.00239 1.87709 A32 1.91687 0.00046 0.00000 0.01306 0.01283 1.92970 A33 1.98844 -0.00121 0.00000 -0.02740 -0.02759 1.96084 A34 1.85563 -0.00017 0.00000 0.00115 0.00109 1.85672 A35 1.89634 0.00084 0.00000 0.02484 0.02485 1.92119 A36 1.92177 0.00016 0.00000 -0.00675 -0.00668 1.91509 A37 1.97405 0.00106 0.00000 0.02278 0.02250 1.99655 A38 1.92497 -0.00033 0.00000 -0.00075 -0.00050 1.92447 A39 1.87420 -0.00057 0.00000 -0.01109 -0.01103 1.86317 A40 1.92617 -0.00039 0.00000 -0.01381 -0.01392 1.91225 A41 1.90265 -0.00009 0.00000 -0.00721 -0.00692 1.89573 A42 1.85724 0.00027 0.00000 0.00935 0.00924 1.86648 A43 2.35123 -0.00014 0.00000 -0.00060 -0.00047 2.35077 A44 1.90507 -0.00024 0.00000 -0.00831 -0.00870 1.89637 A45 2.02688 0.00038 0.00000 0.00890 0.00907 2.03595 A46 2.35306 -0.00017 0.00000 -0.00004 0.00011 2.35317 A47 1.90187 -0.00025 0.00000 0.00128 0.00090 1.90277 A48 2.02820 0.00041 0.00000 -0.00134 -0.00115 2.02705 A49 1.88488 0.00003 0.00000 -0.00206 -0.00255 1.88233 D1 -0.02234 0.00007 0.00000 0.02891 0.02911 0.00678 D2 -3.00423 0.00021 0.00000 0.04598 0.04675 -2.95748 D3 2.95624 -0.00008 0.00000 0.01856 0.01823 2.97447 D4 -0.02565 0.00006 0.00000 0.03564 0.03587 0.01021 D5 0.00962 -0.00009 0.00000 0.02796 0.02840 0.03801 D6 1.82233 -0.00025 0.00000 0.01193 0.01273 1.83506 D7 -2.72016 -0.00003 0.00000 -0.01810 -0.01837 -2.73853 D8 -2.96889 0.00008 0.00000 0.03968 0.04076 -2.92813 D9 -1.15617 -0.00008 0.00000 0.02364 0.02510 -1.13108 D10 0.58452 0.00014 0.00000 -0.00639 -0.00600 0.57852 D11 2.93049 0.00017 0.00000 0.04118 0.04092 2.97141 D12 1.14479 -0.00014 0.00000 0.01760 0.01622 1.16101 D13 -0.59362 -0.00014 0.00000 -0.01533 -0.01547 -0.60909 D14 -0.05062 0.00028 0.00000 0.05806 0.05835 0.00773 D15 -1.83631 -0.00003 0.00000 0.03448 0.03364 -1.80267 D16 2.70846 -0.00003 0.00000 0.00155 0.00195 2.71041 D17 1.06887 -0.00003 0.00000 -0.10234 -0.10155 0.96732 D18 -2.98204 -0.00034 0.00000 -0.12093 -0.12110 -3.10315 D19 -0.87944 -0.00082 0.00000 -0.11717 -0.11657 -0.99601 D20 -3.09600 0.00030 0.00000 -0.08863 -0.08810 3.09909 D21 -0.86373 0.00000 0.00000 -0.10722 -0.10766 -0.97138 D22 1.23887 -0.00048 0.00000 -0.10346 -0.10312 1.13575 D23 -1.04588 0.00010 0.00000 -0.10624 -0.10500 -1.15089 D24 1.18639 -0.00020 0.00000 -0.12483 -0.12456 1.06183 D25 -2.99420 -0.00069 0.00000 -0.12107 -0.12003 -3.11422 D26 1.60418 0.00007 0.00000 -0.01989 -0.01950 1.58469 D27 -2.66537 0.00010 0.00000 -0.01318 -0.01275 -2.67812 D28 -0.50036 -0.00022 0.00000 -0.03204 -0.03176 -0.53212 D29 -1.13928 0.00000 0.00000 -0.06971 -0.06936 -1.20865 D30 0.87435 0.00003 0.00000 -0.06300 -0.06262 0.81173 D31 3.03936 -0.00029 0.00000 -0.08186 -0.08163 2.95774 D32 -2.92380 0.00023 0.00000 -0.03061 -0.03118 -2.95498 D33 -0.91017 0.00026 0.00000 -0.02390 -0.02444 -0.93461 D34 1.25484 -0.00006 0.00000 -0.04276 -0.04344 1.21140 D35 3.12043 0.00008 0.00000 -0.11780 -0.11774 3.00270 D36 -0.94265 0.00062 0.00000 -0.09095 -0.09188 -1.03453 D37 1.00335 0.00015 0.00000 -0.09734 -0.09740 0.90595 D38 0.99767 -0.00029 0.00000 -0.12825 -0.12800 0.86966 D39 -3.06541 0.00024 0.00000 -0.10140 -0.10215 3.11562 D40 -1.11941 -0.00022 0.00000 -0.10779 -0.10767 -1.22708 D41 -1.05678 -0.00026 0.00000 -0.12027 -0.12052 -1.17730 D42 1.16333 0.00027 0.00000 -0.09342 -0.09467 1.06866 D43 3.10933 -0.00019 0.00000 -0.09981 -0.10019 3.00914 D44 0.62698 -0.00008 0.00000 -0.02464 -0.02484 0.60213 D45 2.79345 -0.00006 0.00000 -0.02658 -0.02690 2.76654 D46 -1.47288 -0.00022 0.00000 -0.02207 -0.02236 -1.49524 D47 -2.88434 -0.00030 0.00000 -0.07493 -0.07454 -2.95888 D48 -0.71787 -0.00027 0.00000 -0.07687 -0.07660 -0.79447 D49 1.29899 -0.00044 0.00000 -0.07236 -0.07205 1.22693 D50 -1.13121 -0.00015 0.00000 -0.04669 -0.04627 -1.17748 D51 1.03526 -0.00013 0.00000 -0.04863 -0.04833 0.98693 D52 3.05212 -0.00029 0.00000 -0.04412 -0.04378 3.00833 D53 -0.07370 -0.00024 0.00000 0.11148 0.11161 0.03791 D54 -1.87377 0.00028 0.00000 0.18295 0.18363 -1.69015 D55 1.81656 -0.00014 0.00000 0.07349 0.07427 1.89083 D56 1.68278 0.00021 0.00000 0.14164 0.14136 1.82414 D57 -0.11729 0.00074 0.00000 0.21310 0.21337 0.09608 D58 -2.71015 0.00032 0.00000 0.10365 0.10402 -2.60613 D59 -1.91598 0.00003 0.00000 0.07623 0.07562 -1.84036 D60 2.56713 0.00055 0.00000 0.14769 0.14763 2.71476 D61 -0.02572 0.00014 0.00000 0.03824 0.03827 0.01255 D62 1.22944 -0.00008 0.00000 -0.02813 -0.02641 1.20303 D63 -1.92338 -0.00014 0.00000 -0.04024 -0.03770 -1.96108 D64 -0.39803 -0.00008 0.00000 -0.05052 -0.05002 -0.44804 D65 2.73234 -0.00014 0.00000 -0.06263 -0.06130 2.67104 D66 -3.10839 -0.00007 0.00000 -0.00243 -0.00332 -3.11171 D67 0.02198 -0.00013 0.00000 -0.01453 -0.01461 0.00737 D68 -1.15728 -0.00025 0.00000 -0.08333 -0.08524 -1.24251 D69 1.98567 -0.00031 0.00000 -0.06769 -0.07015 1.91552 D70 -3.12137 -0.00006 0.00000 -0.06618 -0.06529 3.09653 D71 0.02158 -0.00012 0.00000 -0.05054 -0.05021 -0.02863 D72 0.52901 -0.00052 0.00000 -0.16101 -0.16146 0.36755 D73 -2.61123 -0.00058 0.00000 -0.14536 -0.14638 -2.75760 D74 -0.08497 0.00010 0.00000 0.04014 0.04009 -0.04488 D75 -2.25079 0.00004 0.00000 0.03492 0.03498 -2.21581 D76 1.99858 -0.00001 0.00000 0.03572 0.03566 2.03424 D77 -2.18005 0.00029 0.00000 0.04371 0.04381 -2.13623 D78 1.93733 0.00024 0.00000 0.03850 0.03870 1.97603 D79 -0.09649 0.00018 0.00000 0.03930 0.03938 -0.05711 D80 2.07739 -0.00007 0.00000 0.03186 0.03192 2.10931 D81 -0.08842 -0.00012 0.00000 0.02664 0.02681 -0.06161 D82 -2.12224 -0.00018 0.00000 0.02744 0.02749 -2.09475 D83 -0.00790 0.00005 0.00000 0.04217 0.04071 0.03281 D84 3.13477 0.00001 0.00000 0.05455 0.05271 -3.09571 D85 -0.00821 0.00004 0.00000 -0.01803 -0.01700 -0.02521 D86 3.12451 -0.00001 0.00000 -0.02760 -0.02591 3.09860 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.360842 0.001800 NO RMS Displacement 0.079940 0.001200 NO Predicted change in Energy=-2.873155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192029 0.932437 1.123949 2 1 0 -3.094076 0.748656 0.520008 3 6 0 -1.725006 2.240067 1.305346 4 1 0 -2.258874 3.088892 0.852077 5 6 0 -1.388394 -0.114967 1.536073 6 1 0 -1.619364 -1.149789 1.235576 7 6 0 -0.472352 2.416228 1.879056 8 1 0 -0.000168 3.412911 1.893466 9 6 0 0.666856 1.572891 0.300267 10 1 0 1.572517 1.913687 0.809813 11 6 0 0.247537 0.239960 0.117513 12 1 0 0.730336 -0.646965 0.535732 13 6 0 -0.502896 0.030519 2.727813 14 1 0 -1.087216 -0.308622 3.628302 15 1 0 0.381668 -0.655462 2.647739 16 6 0 -0.022120 1.475291 2.925011 17 1 0 1.096569 1.491103 3.006389 18 1 0 -0.427839 1.858933 3.903284 19 6 0 -0.514072 0.161379 -1.150245 20 6 0 0.139706 2.337191 -0.867993 21 8 0 0.213884 3.496638 -1.241999 22 8 0 -1.047524 -0.741938 -1.778316 23 8 0 -0.586997 1.450815 -1.712721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101004 0.000000 3 C 1.400325 2.171501 0.000000 4 H 2.174553 2.506898 1.100442 0.000000 5 C 1.383015 2.165083 2.390131 3.389734 0.000000 6 H 2.162423 2.508168 3.392219 4.303772 1.102045 7 C 2.393556 3.391349 1.388999 2.167677 2.713617 8 H 3.398406 4.307773 2.167144 2.508232 3.807994 9 C 3.043331 3.856457 2.678864 3.341055 2.932598 10 H 3.902992 4.818545 3.350483 4.007798 3.661951 11 C 2.728356 3.403990 3.049967 3.864982 2.194210 12 H 3.373534 4.071134 3.867294 4.795005 2.402649 13 C 2.497801 3.479129 2.898115 3.994432 1.491817 14 H 3.005432 3.847963 3.506952 4.541289 2.122648 15 H 3.386337 4.310404 3.824157 4.921082 2.158948 16 C 2.871762 3.968495 2.471440 3.450193 2.514910 17 H 3.830217 4.928978 3.378724 4.295693 3.303987 18 H 3.419863 4.448381 2.928683 3.765017 3.228410 19 C 2.929511 3.129067 3.437620 3.952715 2.838505 20 C 3.373153 3.861002 2.865308 3.045797 3.758683 21 O 4.238073 4.647437 3.439074 3.265875 4.829976 22 O 3.540702 3.419435 4.342845 4.802248 3.390348 23 O 3.300234 3.429803 3.320649 3.472269 3.694397 6 7 8 9 10 6 H 0.000000 7 C 3.800813 0.000000 8 H 4.885984 1.102969 0.000000 9 C 3.676220 2.121695 2.523664 0.000000 10 H 4.444577 2.361634 2.428027 1.093618 0.000000 11 C 2.582012 2.890919 3.644582 1.409230 2.244151 12 H 2.502739 3.554452 4.342772 2.233212 2.709489 13 C 2.205992 2.532377 3.519865 3.104869 3.395937 14 H 2.591502 3.295865 4.247485 4.206266 4.467294 15 H 2.498538 3.279558 4.155283 3.249232 3.375888 16 C 3.506626 1.477191 2.195208 2.715419 2.684981 17 H 4.181672 2.142019 2.476847 2.741248 2.286930 18 H 4.193901 2.100014 2.576260 3.776494 3.684289 19 C 2.938192 3.776606 4.483385 2.343276 3.356526 20 C 4.436030 2.815518 2.966883 1.492271 2.246627 21 O 5.575703 3.373305 3.143878 2.506905 2.926012 22 O 3.094655 4.866333 5.642845 3.552187 4.540415 23 O 4.064649 3.721025 4.147140 2.374693 3.352749 11 12 13 14 15 11 C 0.000000 12 H 1.092995 0.000000 13 C 2.724093 2.604816 0.000000 14 H 3.795807 3.603049 1.125756 0.000000 15 H 2.687343 2.140611 1.122245 1.799840 0.000000 16 C 3.079091 3.283111 1.535383 2.193489 2.186329 17 H 3.260647 3.287797 2.183850 2.897361 2.290732 18 H 4.172441 4.354458 2.174963 2.282254 2.924701 19 C 1.481025 2.245994 3.880282 4.835691 3.986761 20 C 2.319747 3.350295 4.320127 5.359322 4.623298 21 O 3.529215 4.538337 5.318568 6.316066 5.691936 22 O 2.497093 2.919696 4.604184 5.424100 4.651884 23 O 2.347844 3.345383 4.662902 5.645561 4.938453 16 17 18 19 20 16 C 0.000000 17 H 1.121757 0.000000 18 H 1.126413 1.806527 0.000000 19 C 4.310000 4.651875 5.331724 0.000000 20 C 3.893063 4.079496 4.828657 2.289378 0.000000 21 O 4.637404 4.780177 5.437630 3.415010 1.220533 22 O 5.299891 5.698860 6.279261 1.222712 3.423337 23 O 4.672070 5.010590 5.633063 1.408667 1.423841 21 22 23 21 O 0.000000 22 O 4.454695 0.000000 23 O 2.246861 2.241551 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 0.851661 -0.633028 1.466021 2 1 0 0.346960 -1.136516 2.305060 3 6 0 0.868451 0.765456 1.396234 4 1 0 0.384429 1.366997 2.180354 5 6 0 1.290557 -1.350607 0.368214 6 1 0 1.109765 -2.435560 0.299687 7 6 0 1.313949 1.358972 0.222102 8 1 0 1.193979 2.444046 0.064739 9 6 0 -0.269786 0.702711 -1.027975 10 1 0 0.126176 1.345675 -1.819058 11 6 0 -0.289610 -0.706279 -1.011086 12 1 0 0.167598 -1.362759 -1.755823 13 6 0 2.383306 -0.820633 -0.498126 14 1 0 3.358338 -1.207382 -0.089391 15 1 0 2.293023 -1.227939 -1.539945 16 6 0 2.401668 0.714028 -0.541449 17 1 0 2.385384 1.059906 -1.608427 18 1 0 3.370472 1.074835 -0.094189 19 6 0 -1.474643 -1.145784 -0.239097 20 6 0 -1.455598 1.143514 -0.236511 21 8 0 -1.942192 2.224276 0.054831 22 8 0 -1.966920 -2.230317 0.037442 23 8 0 -2.147870 -0.005384 0.241106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538190 0.8598284 0.6501606 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 468.6010334104 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.026520 -0.001229 0.006962 Ang= 3.15 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) = -0.502841730116E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 -0.003927911 0.006888713 -0.002388055 2 1 -0.000180516 0.000065299 0.000107216 3 6 -0.006249034 -0.000079104 -0.004446272 4 1 -0.000551647 -0.000082677 -0.000226054 5 6 0.005862154 -0.008185268 0.003781518 6 1 -0.000855883 -0.000265545 -0.000395991 7 6 -0.000893865 0.006148673 -0.002278591 8 1 -0.000572487 0.000837193 -0.000703629 9 6 -0.002477681 -0.002352307 -0.007211809 10 1 0.000388556 -0.001436138 0.000210306 11 6 0.004113146 -0.001881322 0.007074630 12 1 0.000805398 -0.000081795 -0.001298519 13 6 0.000849942 0.008534037 -0.001952374 14 1 0.000678568 0.001875709 0.000020564 15 1 -0.000527868 0.000072206 0.000186184 16 6 0.002423851 -0.013618715 0.010151487 17 1 0.000307386 -0.000383890 0.000443014 18 1 0.000827205 -0.000753553 0.001093915 19 6 -0.001751353 0.002127948 -0.002844390 20 6 -0.004067951 -0.004524710 -0.007090509 21 8 -0.001150391 -0.003072469 0.000420963 22 8 0.001175463 0.003624175 0.001729331 23 8 0.005774918 0.006543539 0.005617064 ------------------------------------------------------------------- Cartesian Forces: Max 0.013618715 RMS 0.003894721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012968724 RMS 0.001973594 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04984 -0.00904 0.00282 0.00618 0.00801 Eigenvalues --- 0.01077 0.01543 0.01687 0.02105 0.02225 Eigenvalues --- 0.02640 0.02771 0.03029 0.03192 0.03587 Eigenvalues --- 0.03635 0.03775 0.03846 0.03876 0.04033 Eigenvalues --- 0.04181 0.04574 0.05620 0.05945 0.06155 Eigenvalues --- 0.06339 0.06464 0.07000 0.07317 0.08265 Eigenvalues --- 0.08749 0.09607 0.09844 0.10025 0.10984 Eigenvalues --- 0.12331 0.13155 0.14101 0.15917 0.22705 Eigenvalues --- 0.27351 0.28127 0.31858 0.33685 0.34339 Eigenvalues --- 0.35067 0.38656 0.39336 0.39647 0.39813 Eigenvalues --- 0.39976 0.40251 0.40682 0.40781 0.42512 Eigenvalues --- 0.43648 0.44774 0.45242 0.48007 0.59331 Eigenvalues --- 0.63708 0.94465 0.96013 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D13 D73 1 -0.59324 -0.49406 -0.15463 -0.13810 0.13656 D44 D72 D16 D10 D7 1 0.13407 0.13164 -0.13021 0.12373 0.12353 RFO step: Lambda0=1.487490342D-05 Lambda=-9.05620442D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.05821938 RMS(Int)= 0.00216124 Iteration 2 RMS(Cart)= 0.00228858 RMS(Int)= 0.00087012 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00087012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08060 0.00008 0.00000 -0.00008 -0.00008 2.08051 R2 2.64623 -0.00259 0.00000 -0.00880 -0.00779 2.63844 R3 2.61352 0.00784 0.00000 0.02897 0.02939 2.64291 R4 2.07953 0.00030 0.00000 -0.00021 -0.00021 2.07933 R5 2.62483 0.00612 0.00000 0.02389 0.02442 2.64925 R6 2.08256 0.00054 0.00000 -0.00308 -0.00308 2.07949 R7 4.14646 0.00113 0.00000 0.15735 0.15742 4.30387 R8 2.81913 0.00036 0.00000 -0.00135 -0.00084 2.81828 R9 2.08431 0.00050 0.00000 -0.00024 -0.00024 2.08407 R10 4.00942 0.00378 0.00000 -0.14052 -0.14133 3.86809 R11 2.79149 0.01297 0.00000 0.05646 0.05609 2.84758 R12 2.06664 -0.00003 0.00000 0.00486 0.00486 2.07150 R13 2.66306 -0.00364 0.00000 -0.00484 -0.00603 2.65703 R14 2.81998 0.00040 0.00000 0.01198 0.01188 2.83186 R15 2.06546 -0.00007 0.00000 -0.00625 -0.00625 2.05922 R16 2.79873 0.00130 0.00000 0.00972 0.00985 2.80858 R17 2.12737 -0.00090 0.00000 -0.00089 -0.00089 2.12648 R18 2.12074 -0.00047 0.00000 0.00150 0.00150 2.12223 R19 2.90145 -0.00713 0.00000 -0.03387 -0.03367 2.86778 R20 2.11981 0.00033 0.00000 -0.00370 -0.00370 2.11611 R21 2.12861 0.00040 0.00000 0.00046 0.00046 2.12908 R22 2.31059 -0.00408 0.00000 -0.00940 -0.00940 2.30119 R23 2.66199 -0.00090 0.00000 0.01290 0.01292 2.67491 R24 2.30647 -0.00312 0.00000 0.00018 0.00018 2.30665 R25 2.69067 -0.01126 0.00000 -0.07124 -0.07135 2.61932 A1 2.09459 -0.00013 0.00000 -0.00064 -0.00052 2.09408 A2 2.10961 0.00004 0.00000 -0.00323 -0.00306 2.10655 A3 2.06554 0.00010 0.00000 0.00454 0.00421 2.06975 A4 2.10033 0.00031 0.00000 0.00156 0.00163 2.10196 A5 2.06316 -0.00167 0.00000 -0.00586 -0.00610 2.05706 A6 2.10577 0.00138 0.00000 0.00507 0.00518 2.11096 A7 2.10377 -0.00105 0.00000 -0.00866 -0.00914 2.09463 A8 1.68915 0.00002 0.00000 -0.02057 -0.02035 1.66880 A9 2.10494 0.00013 0.00000 0.00883 0.00569 2.11063 A10 1.70305 0.00041 0.00000 -0.00640 -0.00649 1.69655 A11 2.01950 0.00089 0.00000 0.02950 0.02896 2.04847 A12 1.62897 -0.00031 0.00000 -0.05703 -0.05607 1.57290 A13 2.10143 -0.00122 0.00000 -0.02199 -0.02208 2.07935 A14 1.69760 0.00017 0.00000 0.04309 0.04377 1.74137 A15 2.07893 0.00086 0.00000 -0.02004 -0.02261 2.05632 A16 1.71029 0.00029 0.00000 -0.00789 -0.00815 1.70214 A17 2.02179 0.00050 0.00000 0.01362 0.01372 2.03552 A18 1.68107 -0.00080 0.00000 0.03147 0.03171 1.71278 A19 1.54488 0.00041 0.00000 0.07543 0.07754 1.62242 A20 1.88883 -0.00023 0.00000 0.03853 0.03829 1.92712 A21 1.76124 -0.00007 0.00000 -0.02984 -0.02988 1.73136 A22 2.21628 -0.00139 0.00000 -0.05119 -0.05473 2.16155 A23 2.09174 0.00017 0.00000 -0.01201 -0.01330 2.07844 A24 1.85230 0.00112 0.00000 0.01355 0.01351 1.86582 A25 1.86607 0.00087 0.00000 -0.03471 -0.03506 1.83101 A26 1.52148 -0.00027 0.00000 -0.04145 -0.04087 1.48061 A27 1.73292 0.00077 0.00000 0.02786 0.02804 1.76097 A28 2.19749 0.00111 0.00000 0.03231 0.03064 2.22813 A29 1.89042 -0.00344 0.00000 -0.02847 -0.02828 1.86214 A30 2.10788 0.00194 0.00000 0.02148 0.02129 2.12917 A31 1.87709 0.00001 0.00000 0.00607 0.00692 1.88401 A32 1.92970 -0.00148 0.00000 -0.02184 -0.02108 1.90862 A33 1.96084 0.00366 0.00000 0.03012 0.02772 1.98856 A34 1.85672 0.00074 0.00000 0.00589 0.00548 1.86220 A35 1.92119 -0.00232 0.00000 -0.01899 -0.01913 1.90206 A36 1.91509 -0.00077 0.00000 -0.00266 -0.00112 1.91397 A37 1.99655 -0.00286 0.00000 -0.02406 -0.02671 1.96983 A38 1.92447 0.00129 0.00000 0.01130 0.01218 1.93664 A39 1.86317 0.00161 0.00000 -0.00263 -0.00190 1.86126 A40 1.91225 0.00045 0.00000 0.00883 0.01042 1.92267 A41 1.89573 0.00041 0.00000 0.00656 0.00639 1.90212 A42 1.86648 -0.00078 0.00000 0.00111 0.00067 1.86715 A43 2.35077 0.00056 0.00000 0.01022 0.01008 2.36085 A44 1.89637 0.00079 0.00000 0.00601 0.00564 1.90201 A45 2.03595 -0.00136 0.00000 -0.01674 -0.01686 2.01909 A46 2.35317 0.00055 0.00000 -0.01016 -0.00994 2.34323 A47 1.90277 0.00118 0.00000 0.00203 0.00152 1.90430 A48 2.02705 -0.00173 0.00000 0.00835 0.00857 2.03563 A49 1.88233 0.00035 0.00000 0.00577 0.00522 1.88755 D1 0.00678 0.00002 0.00000 0.01398 0.01394 0.02072 D2 -2.95748 -0.00021 0.00000 0.00858 0.00889 -2.94859 D3 2.97447 0.00006 0.00000 0.01795 0.01777 2.99224 D4 0.01021 -0.00016 0.00000 0.01255 0.01272 0.02293 D5 0.03801 0.00001 0.00000 0.05323 0.05283 0.09084 D6 1.83506 0.00024 0.00000 0.03036 0.03033 1.86539 D7 -2.73853 -0.00009 0.00000 -0.04774 -0.04706 -2.78559 D8 -2.92813 -0.00002 0.00000 0.04894 0.04870 -2.87943 D9 -1.13108 0.00021 0.00000 0.02608 0.02620 -1.10488 D10 0.57852 -0.00012 0.00000 -0.05202 -0.05119 0.52733 D11 2.97141 0.00002 0.00000 0.02152 0.02035 2.99176 D12 1.16101 -0.00011 0.00000 0.00959 0.00916 1.17017 D13 -0.60909 0.00052 0.00000 -0.04796 -0.04756 -0.65665 D14 0.00773 -0.00010 0.00000 0.01648 0.01564 0.02337 D15 -1.80267 -0.00022 0.00000 0.00456 0.00446 -1.79821 D16 2.71041 0.00040 0.00000 -0.05300 -0.05226 2.65815 D17 0.96732 -0.00035 0.00000 0.02456 0.02414 0.99147 D18 -3.10315 0.00087 0.00000 0.03878 0.03929 -3.06385 D19 -0.99601 0.00283 0.00000 0.05500 0.05488 -0.94113 D20 3.09909 -0.00134 0.00000 0.00941 0.00891 3.10800 D21 -0.97138 -0.00011 0.00000 0.02363 0.02406 -0.94732 D22 1.13575 0.00184 0.00000 0.03985 0.03965 1.17541 D23 -1.15089 -0.00043 0.00000 0.02844 0.02859 -1.12229 D24 1.06183 0.00079 0.00000 0.04266 0.04374 1.10557 D25 -3.11422 0.00275 0.00000 0.05888 0.05934 -3.05489 D26 1.58469 -0.00046 0.00000 0.11891 0.11926 1.70395 D27 -2.67812 -0.00036 0.00000 0.11777 0.11845 -2.55967 D28 -0.53212 0.00017 0.00000 0.11981 0.12098 -0.41114 D29 -1.20865 -0.00018 0.00000 0.03001 0.02940 -1.17925 D30 0.81173 -0.00007 0.00000 0.02887 0.02859 0.84032 D31 2.95774 0.00045 0.00000 0.03092 0.03112 2.98885 D32 -2.95498 -0.00061 0.00000 0.06138 0.06213 -2.89285 D33 -0.93461 -0.00051 0.00000 0.06024 0.06132 -0.87329 D34 1.21140 0.00002 0.00000 0.06229 0.06385 1.27525 D35 3.00270 -0.00038 0.00000 0.04822 0.04645 3.04915 D36 -1.03453 -0.00176 0.00000 0.03217 0.03284 -1.00169 D37 0.90595 -0.00063 0.00000 0.04725 0.04709 0.95304 D38 0.86966 0.00078 0.00000 0.06232 0.06052 0.93018 D39 3.11562 -0.00060 0.00000 0.04627 0.04690 -3.12066 D40 -1.22708 0.00052 0.00000 0.06135 0.06116 -1.16593 D41 -1.17730 0.00037 0.00000 0.04309 0.04110 -1.13620 D42 1.06866 -0.00101 0.00000 0.02704 0.02748 1.09615 D43 3.00914 0.00012 0.00000 0.04212 0.04174 3.05088 D44 0.60213 0.00018 0.00000 0.12080 0.11952 0.72165 D45 2.76654 -0.00034 0.00000 0.12346 0.12281 2.88935 D46 -1.49524 0.00029 0.00000 0.12911 0.12883 -1.36641 D47 -2.95888 0.00022 0.00000 0.04611 0.04481 -2.91407 D48 -0.79447 -0.00029 0.00000 0.04877 0.04810 -0.74637 D49 1.22693 0.00034 0.00000 0.05442 0.05412 1.28105 D50 -1.17748 0.00025 0.00000 0.05646 0.05567 -1.12182 D51 0.98693 -0.00026 0.00000 0.05912 0.05895 1.04588 D52 3.00833 0.00037 0.00000 0.06477 0.06497 3.07330 D53 0.03791 0.00040 0.00000 -0.03867 -0.03908 -0.00116 D54 -1.69015 -0.00040 0.00000 0.02888 0.03031 -1.65984 D55 1.89083 0.00023 0.00000 -0.03393 -0.03317 1.85766 D56 1.82414 0.00007 0.00000 0.06985 0.06691 1.89105 D57 0.09608 -0.00072 0.00000 0.13740 0.13629 0.23237 D58 -2.60613 -0.00010 0.00000 0.07459 0.07282 -2.53331 D59 -1.84036 0.00009 0.00000 -0.02663 -0.02729 -1.86765 D60 2.71476 -0.00071 0.00000 0.04093 0.04209 2.75686 D61 0.01255 -0.00009 0.00000 -0.02188 -0.02138 -0.00883 D62 1.20303 -0.00013 0.00000 -0.00475 -0.00383 1.19919 D63 -1.96108 -0.00001 0.00000 0.00903 0.00989 -1.95118 D64 -0.44804 -0.00062 0.00000 -0.07306 -0.07403 -0.52207 D65 2.67104 -0.00050 0.00000 -0.05927 -0.06030 2.61073 D66 -3.11171 -0.00004 0.00000 0.03004 0.03036 -3.08135 D67 0.00737 0.00008 0.00000 0.04382 0.04409 0.05146 D68 -1.24251 0.00017 0.00000 -0.08352 -0.08409 -1.32660 D69 1.91552 0.00031 0.00000 -0.04202 -0.04258 1.87294 D70 3.09653 -0.00005 0.00000 -0.04844 -0.04839 3.04814 D71 -0.02863 0.00009 0.00000 -0.00694 -0.00687 -0.03550 D72 0.36755 0.00069 0.00000 -0.11158 -0.11126 0.25630 D73 -2.75760 0.00083 0.00000 -0.07008 -0.06974 -2.82735 D74 -0.04488 0.00025 0.00000 -0.14482 -0.14488 -0.18976 D75 -2.21581 0.00030 0.00000 -0.14896 -0.14930 -2.36511 D76 2.03424 0.00076 0.00000 -0.15888 -0.15967 1.87458 D77 -2.13623 -0.00057 0.00000 -0.15931 -0.15854 -2.29478 D78 1.97603 -0.00052 0.00000 -0.16345 -0.16297 1.81306 D79 -0.05711 -0.00007 0.00000 -0.17337 -0.17333 -0.23044 D80 2.10931 0.00034 0.00000 -0.15377 -0.15346 1.95586 D81 -0.06161 0.00039 0.00000 -0.15791 -0.15788 -0.21949 D82 -2.09475 0.00085 0.00000 -0.16784 -0.16824 -2.26299 D83 0.03281 0.00003 0.00000 0.03515 0.03549 0.06830 D84 -3.09571 0.00012 0.00000 0.06792 0.06766 -3.02805 D85 -0.02521 -0.00005 0.00000 -0.04865 -0.04842 -0.07363 D86 3.09860 0.00007 0.00000 -0.03801 -0.03767 3.06093 Item Value Threshold Converged? Maximum Force 0.012969 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.236612 0.001800 NO RMS Displacement 0.058243 0.001200 NO Predicted change in Energy=-3.890177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229565 0.922050 1.158711 2 1 0 -3.147736 0.729421 0.582542 3 6 0 -1.740212 2.224354 1.276717 4 1 0 -2.277055 3.065624 0.813257 5 6 0 -1.429940 -0.136102 1.602455 6 1 0 -1.668092 -1.168393 1.304833 7 6 0 -0.455472 2.395571 1.811047 8 1 0 0.008985 3.395445 1.782810 9 6 0 0.657391 1.540867 0.320801 10 1 0 1.606916 1.820407 0.791860 11 6 0 0.251122 0.212077 0.105839 12 1 0 0.683759 -0.693416 0.530492 13 6 0 -0.469823 0.048553 2.728626 14 1 0 -0.962007 -0.325800 3.668779 15 1 0 0.432885 -0.597331 2.557846 16 6 0 -0.035841 1.487583 2.938051 17 1 0 1.070867 1.537049 3.101454 18 1 0 -0.524442 1.885512 3.872011 19 6 0 -0.504679 0.198442 -1.173801 20 6 0 0.157074 2.342989 -0.841935 21 8 0 0.269581 3.509421 -1.183560 22 8 0 -1.004052 -0.663339 -1.874401 23 8 0 -0.579516 1.518872 -1.678295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100961 0.000000 3 C 1.396204 2.167447 0.000000 4 H 2.171751 2.503828 1.100332 0.000000 5 C 1.398569 2.177195 2.402942 3.404628 0.000000 6 H 2.169460 2.512519 3.393630 4.305739 1.100418 7 C 2.396708 3.396110 1.401920 2.182366 2.720748 8 H 3.393860 4.302699 2.165012 2.504955 3.817704 9 C 3.069127 3.899480 2.670100 3.343408 2.968470 10 H 3.957298 4.882702 3.406101 4.078756 3.702362 11 C 2.786828 3.470897 3.063596 3.877480 2.277511 12 H 3.389963 4.087485 3.865989 4.793408 2.434631 13 C 2.514821 3.498640 2.907927 4.004678 1.491370 14 H 3.076406 3.926291 3.582018 4.624405 2.127120 15 H 3.369679 4.299180 3.784911 4.878997 2.143740 16 C 2.880678 3.975817 2.491535 3.468142 2.522635 17 H 3.878830 4.979336 3.421143 4.333702 3.361617 18 H 3.346297 4.363350 2.885908 3.717566 3.171394 19 C 2.989892 3.217520 3.411143 3.912857 2.945441 20 C 3.423112 3.943920 2.846481 3.030981 3.826167 21 O 4.292604 4.746111 3.426897 3.266434 4.892861 22 O 3.635259 3.545664 4.337078 4.769613 3.542300 23 O 3.335784 3.511462 3.252232 3.388497 3.771668 6 7 8 9 10 6 H 0.000000 7 C 3.798491 0.000000 8 H 4.885659 1.102845 0.000000 9 C 3.703550 2.046905 2.448951 0.000000 10 H 4.463378 2.371287 2.452775 1.096191 0.000000 11 C 2.650786 2.859135 3.606202 1.406039 2.212584 12 H 2.521192 3.532635 4.329250 2.244256 2.690695 13 C 2.223509 2.520050 3.510771 3.048809 3.347145 14 H 2.607059 3.333707 4.283383 4.161232 4.413868 15 H 2.512022 3.210039 4.089331 3.102686 3.215978 16 C 3.519354 1.506874 2.230813 2.708027 2.723152 17 H 4.248430 2.175297 2.513970 2.811229 2.387858 18 H 4.150262 2.124262 2.632338 3.758538 3.746232 19 C 3.060294 3.706631 4.384772 2.320850 3.309596 20 C 4.502183 2.723288 2.831763 1.498557 2.245978 21 O 5.641686 3.276284 2.979975 2.507729 2.922929 22 O 3.286877 4.820830 5.556543 3.526731 4.482755 23 O 4.159981 3.599930 3.980843 2.350916 3.312563 11 12 13 14 15 11 C 0.000000 12 H 1.089690 0.000000 13 C 2.724980 2.590958 0.000000 14 H 3.802043 3.562657 1.125287 0.000000 15 H 2.588536 2.045075 1.123038 1.803780 0.000000 16 C 3.119405 3.327300 1.517566 2.163355 2.170513 17 H 3.376572 3.425591 2.174476 2.815073 2.293056 18 H 4.193559 4.390486 2.164424 2.263331 2.967830 19 C 1.486236 2.261064 3.905460 4.892295 3.929054 20 C 2.334075 3.373531 4.290262 5.359227 4.503339 21 O 3.540532 4.557780 5.275370 6.306419 5.557895 22 O 2.502632 2.938218 4.688289 5.553606 4.659824 23 O 2.362373 3.371769 4.647023 5.669242 4.842330 16 17 18 19 20 16 C 0.000000 17 H 1.119798 0.000000 18 H 1.126659 1.805601 0.000000 19 C 4.334631 4.748896 5.320415 0.000000 20 C 3.880365 4.127333 4.784876 2.268730 0.000000 21 O 4.600955 4.784731 5.369018 3.400317 1.220626 22 O 5.359440 5.822897 6.304596 1.217736 3.384111 23 O 4.648356 5.056688 5.562675 1.415503 1.386085 21 22 23 21 O 0.000000 22 O 4.417163 0.000000 23 O 2.219914 2.231755 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 0.911271 -0.664058 1.485619 2 1 0 0.450531 -1.195158 2.332830 3 6 0 0.841186 0.728536 1.413799 4 1 0 0.344324 1.303383 2.209669 5 6 0 1.386462 -1.368395 0.374719 6 1 0 1.225595 -2.454530 0.301572 7 6 0 1.227386 1.342959 0.214335 8 1 0 1.047403 2.422938 0.081976 9 6 0 -0.263248 0.669951 -1.016474 10 1 0 0.081138 1.278747 -1.860513 11 6 0 -0.294298 -0.735713 -1.025930 12 1 0 0.181119 -1.407399 -1.740241 13 6 0 2.388247 -0.760046 -0.547520 14 1 0 3.406249 -1.136887 -0.250985 15 1 0 2.201204 -1.124654 -1.593125 16 6 0 2.399326 0.757381 -0.530196 17 1 0 2.448736 1.154937 -1.575881 18 1 0 3.328099 1.111071 0.000505 19 6 0 -1.486021 -1.141725 -0.236089 20 6 0 -1.451402 1.126716 -0.225696 21 8 0 -1.925318 2.218272 0.046039 22 8 0 -2.038669 -2.197329 0.015230 23 8 0 -2.119493 0.018296 0.270580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588507 0.8517918 0.6509916 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 468.5277509333 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004170 -0.002191 -0.002298 Ang= -0.60 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) = -0.484031843055E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.005765724 -0.006238945 0.003051819 2 1 0.000002860 -0.000552524 0.000878481 3 6 0.000542170 -0.003417450 -0.000090922 4 1 0.000442959 0.000086621 -0.000153419 5 6 0.003131165 0.011304916 -0.008811642 6 1 -0.000428850 -0.000290955 0.001943711 7 6 0.002882187 -0.005057339 0.006421037 8 1 0.000310964 0.000250636 0.001585615 9 6 0.006260692 0.006219717 0.002327302 10 1 -0.000597339 0.001145103 0.002341860 11 6 -0.013630135 -0.002464101 0.000211218 12 1 0.001759522 -0.000191244 -0.003325621 13 6 -0.003590637 -0.003629812 -0.001368958 14 1 -0.000296460 -0.000467298 0.000129255 15 1 -0.000008705 -0.001157886 0.002107397 16 6 -0.004465235 0.008350944 -0.006510310 17 1 0.000291297 0.000647152 -0.001362022 18 1 0.001078629 0.000050713 0.000001854 19 6 0.004462509 -0.000753453 0.004377302 20 6 0.006590668 0.006026315 0.008374455 21 8 0.000767345 0.003726320 0.000571043 22 8 -0.004115495 -0.003730828 -0.001867158 23 8 -0.007155832 -0.009856600 -0.010832298 ------------------------------------------------------------------- Cartesian Forces: Max 0.013630135 RMS 0.004443511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016206447 RMS 0.002144197 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05014 -0.00060 0.00394 0.00790 0.00826 Eigenvalues --- 0.01092 0.01543 0.01690 0.02102 0.02229 Eigenvalues --- 0.02625 0.02759 0.03021 0.03187 0.03587 Eigenvalues --- 0.03635 0.03760 0.03821 0.03872 0.04008 Eigenvalues --- 0.04199 0.04555 0.05565 0.05946 0.06141 Eigenvalues --- 0.06332 0.06452 0.06987 0.07314 0.08256 Eigenvalues --- 0.08677 0.09583 0.09782 0.10015 0.10922 Eigenvalues --- 0.12395 0.13049 0.14109 0.15566 0.22812 Eigenvalues --- 0.27653 0.28253 0.31647 0.33511 0.34388 Eigenvalues --- 0.35037 0.38871 0.39359 0.39670 0.39817 Eigenvalues --- 0.39983 0.40251 0.40703 0.40768 0.42536 Eigenvalues --- 0.43783 0.44762 0.45211 0.48083 0.59392 Eigenvalues --- 0.63762 0.94469 0.96197 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D13 1 0.60801 0.47690 0.15037 -0.14329 0.14022 D16 D46 D73 D45 D58 1 0.13240 -0.12990 -0.12626 -0.12512 -0.12291 RFO step: Lambda0=1.441095157D-04 Lambda=-4.37756927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06561609 RMS(Int)= 0.00356590 Iteration 2 RMS(Cart)= 0.00374192 RMS(Int)= 0.00090329 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00090317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08051 -0.00037 0.00000 -0.00029 -0.00029 2.08022 R2 2.63844 -0.00112 0.00000 0.00241 0.00329 2.64173 R3 2.64291 -0.01000 0.00000 -0.01094 -0.01058 2.63234 R4 2.07933 -0.00009 0.00000 0.00043 0.00043 2.07976 R5 2.64925 -0.00116 0.00000 -0.01103 -0.01056 2.63868 R6 2.07949 -0.00016 0.00000 0.00197 0.00197 2.08146 R7 4.30387 -0.00483 0.00000 -0.14238 -0.14248 4.16140 R8 2.81828 -0.00187 0.00000 -0.00041 -0.00047 2.81781 R9 2.08407 0.00032 0.00000 -0.00022 -0.00022 2.08385 R10 3.86809 -0.00140 0.00000 0.13015 0.12992 3.99801 R11 2.84758 -0.01012 0.00000 -0.02512 -0.02534 2.82224 R12 2.07150 0.00078 0.00000 -0.00350 -0.00350 2.06800 R13 2.65703 0.00713 0.00000 0.00408 0.00330 2.66033 R14 2.83186 0.00006 0.00000 -0.01009 -0.01022 2.82164 R15 2.05922 -0.00044 0.00000 0.00388 0.00388 2.06310 R16 2.80858 -0.00146 0.00000 0.00078 0.00075 2.80933 R17 2.12648 0.00039 0.00000 0.00117 0.00117 2.12766 R18 2.12223 0.00034 0.00000 -0.00082 -0.00082 2.12141 R19 2.86778 0.00332 0.00000 0.01018 0.00983 2.87762 R20 2.11611 0.00012 0.00000 0.00381 0.00381 2.11992 R21 2.12908 -0.00045 0.00000 -0.00074 -0.00074 2.12833 R22 2.30119 0.00540 0.00000 0.00438 0.00438 2.30557 R23 2.67491 0.00120 0.00000 -0.00911 -0.00887 2.66604 R24 2.30665 0.00347 0.00000 0.00018 0.00018 2.30683 R25 2.61932 0.01621 0.00000 0.03288 0.03306 2.65238 A1 2.09408 0.00036 0.00000 0.00307 0.00350 2.09758 A2 2.10655 -0.00122 0.00000 0.00180 0.00218 2.10873 A3 2.06975 0.00099 0.00000 -0.00484 -0.00564 2.06411 A4 2.10196 0.00016 0.00000 -0.00219 -0.00184 2.10012 A5 2.05706 0.00041 0.00000 0.00570 0.00502 2.06208 A6 2.11096 -0.00049 0.00000 -0.00370 -0.00337 2.10759 A7 2.09463 0.00032 0.00000 0.00373 0.00317 2.09780 A8 1.66880 -0.00010 0.00000 0.02024 0.02108 1.68988 A9 2.11063 0.00007 0.00000 -0.01728 -0.02056 2.09007 A10 1.69655 -0.00062 0.00000 0.00628 0.00636 1.70292 A11 2.04847 -0.00079 0.00000 -0.00851 -0.00894 2.03953 A12 1.57290 0.00227 0.00000 0.05802 0.05801 1.63091 A13 2.07935 0.00141 0.00000 0.00748 0.00744 2.08678 A14 1.74137 -0.00199 0.00000 -0.03758 -0.03663 1.70474 A15 2.05632 -0.00093 0.00000 0.03053 0.02788 2.08419 A16 1.70214 0.00000 0.00000 0.01053 0.01043 1.71256 A17 2.03552 -0.00062 0.00000 -0.00759 -0.00708 2.02843 A18 1.71278 0.00236 0.00000 -0.03471 -0.03463 1.67815 A19 1.62242 -0.00046 0.00000 -0.05632 -0.05532 1.56710 A20 1.92712 -0.00113 0.00000 -0.03945 -0.04014 1.88698 A21 1.73136 0.00104 0.00000 0.03056 0.03110 1.76246 A22 2.16155 0.00136 0.00000 0.03373 0.03124 2.19278 A23 2.07844 0.00042 0.00000 0.01169 0.01135 2.08979 A24 1.86582 -0.00135 0.00000 -0.00088 -0.00087 1.86495 A25 1.83101 -0.00098 0.00000 0.03883 0.03801 1.86902 A26 1.48061 0.00121 0.00000 0.04150 0.04180 1.52241 A27 1.76097 -0.00073 0.00000 -0.03626 -0.03558 1.72538 A28 2.22813 -0.00121 0.00000 -0.01339 -0.01527 2.21287 A29 1.86214 0.00354 0.00000 0.00681 0.00704 1.86918 A30 2.12917 -0.00239 0.00000 -0.01336 -0.01320 2.11597 A31 1.88401 0.00036 0.00000 -0.00896 -0.00756 1.87645 A32 1.90862 0.00093 0.00000 0.00628 0.00777 1.91639 A33 1.98856 -0.00163 0.00000 0.00113 -0.00363 1.98493 A34 1.86220 -0.00092 0.00000 -0.00053 -0.00123 1.86098 A35 1.90206 0.00061 0.00000 0.00001 0.00123 1.90330 A36 1.91397 0.00066 0.00000 0.00176 0.00329 1.91726 A37 1.96983 0.00099 0.00000 0.01473 0.00976 1.97959 A38 1.93664 -0.00106 0.00000 -0.01260 -0.01101 1.92563 A39 1.86126 -0.00028 0.00000 0.00808 0.00945 1.87071 A40 1.92267 0.00041 0.00000 -0.00378 -0.00208 1.92059 A41 1.90212 -0.00026 0.00000 -0.00079 0.00032 1.90244 A42 1.86715 0.00015 0.00000 -0.00617 -0.00689 1.86026 A43 2.36085 -0.00033 0.00000 -0.00576 -0.00569 2.35516 A44 1.90201 0.00026 0.00000 0.00009 -0.00041 1.90160 A45 2.01909 0.00009 0.00000 0.00702 0.00709 2.02618 A46 2.34323 -0.00108 0.00000 0.00507 0.00534 2.34857 A47 1.90430 -0.00149 0.00000 -0.00123 -0.00177 1.90252 A48 2.03563 0.00256 0.00000 -0.00385 -0.00358 2.03205 A49 1.88755 -0.00090 0.00000 -0.00128 -0.00155 1.88599 D1 0.02072 -0.00064 0.00000 -0.00192 -0.00195 0.01877 D2 -2.94859 -0.00109 0.00000 -0.00032 -0.00047 -2.94906 D3 2.99224 0.00009 0.00000 -0.00158 -0.00146 2.99078 D4 0.02293 -0.00036 0.00000 0.00003 0.00002 0.02295 D5 0.09084 -0.00051 0.00000 -0.04439 -0.04465 0.04619 D6 1.86539 -0.00124 0.00000 -0.02384 -0.02338 1.84201 D7 -2.78559 0.00137 0.00000 0.05418 0.05374 -2.73185 D8 -2.87943 -0.00141 0.00000 -0.04487 -0.04527 -2.92470 D9 -1.10488 -0.00213 0.00000 -0.02431 -0.02400 -1.12888 D10 0.52733 0.00047 0.00000 0.05371 0.05312 0.58045 D11 2.99176 0.00043 0.00000 -0.02139 -0.02146 2.97030 D12 1.17017 0.00122 0.00000 -0.01303 -0.01339 1.15678 D13 -0.65665 -0.00008 0.00000 0.04026 0.04119 -0.61546 D14 0.02337 -0.00009 0.00000 -0.01994 -0.02013 0.00324 D15 -1.79821 0.00070 0.00000 -0.01158 -0.01206 -1.81027 D16 2.65815 -0.00060 0.00000 0.04171 0.04252 2.70067 D17 0.99147 0.00155 0.00000 -0.03745 -0.03813 0.95334 D18 -3.06385 0.00053 0.00000 -0.03676 -0.03616 -3.10001 D19 -0.94113 -0.00171 0.00000 -0.04374 -0.04370 -0.98482 D20 3.10800 0.00173 0.00000 -0.02821 -0.02893 3.07907 D21 -0.94732 0.00071 0.00000 -0.02752 -0.02696 -0.97428 D22 1.17541 -0.00153 0.00000 -0.03450 -0.03450 1.14091 D23 -1.12229 0.00122 0.00000 -0.02804 -0.02790 -1.15019 D24 1.10557 0.00020 0.00000 -0.02735 -0.02593 1.07964 D25 -3.05489 -0.00204 0.00000 -0.03433 -0.03347 -3.08836 D26 1.70395 -0.00097 0.00000 -0.16159 -0.16137 1.54258 D27 -2.55967 -0.00137 0.00000 -0.16378 -0.16289 -2.72256 D28 -0.41114 -0.00096 0.00000 -0.15592 -0.15526 -0.56640 D29 -1.17925 0.00070 0.00000 -0.06738 -0.06806 -1.24730 D30 0.84032 0.00030 0.00000 -0.06958 -0.06957 0.77075 D31 2.98885 0.00072 0.00000 -0.06172 -0.06195 2.92690 D32 -2.89285 0.00028 0.00000 -0.10418 -0.10461 -2.99747 D33 -0.87329 -0.00012 0.00000 -0.10637 -0.10613 -0.97941 D34 1.27525 0.00030 0.00000 -0.09851 -0.09851 1.17674 D35 3.04915 0.00051 0.00000 -0.04141 -0.04240 3.00675 D36 -1.00169 0.00141 0.00000 -0.04632 -0.04557 -1.04726 D37 0.95304 0.00002 0.00000 -0.04586 -0.04594 0.90710 D38 0.93018 -0.00044 0.00000 -0.04246 -0.04357 0.88661 D39 -3.12066 0.00046 0.00000 -0.04737 -0.04674 3.11578 D40 -1.16593 -0.00093 0.00000 -0.04690 -0.04712 -1.21304 D41 -1.13620 -0.00033 0.00000 -0.02917 -0.03080 -1.16700 D42 1.09615 0.00057 0.00000 -0.03408 -0.03397 1.06218 D43 3.05088 -0.00082 0.00000 -0.03362 -0.03435 3.01654 D44 0.72165 -0.00087 0.00000 -0.14374 -0.14418 0.57747 D45 2.88935 -0.00040 0.00000 -0.14738 -0.14815 2.74120 D46 -1.36641 -0.00094 0.00000 -0.15666 -0.15673 -1.52314 D47 -2.91407 -0.00077 0.00000 -0.07962 -0.07979 -2.99386 D48 -0.74637 -0.00030 0.00000 -0.08327 -0.08376 -0.83013 D49 1.28105 -0.00084 0.00000 -0.09255 -0.09234 1.18871 D50 -1.12182 0.00036 0.00000 -0.08845 -0.08815 -1.20997 D51 1.04588 0.00082 0.00000 -0.09209 -0.09212 0.95376 D52 3.07330 0.00029 0.00000 -0.10137 -0.10070 2.97260 D53 -0.00116 -0.00017 0.00000 0.05403 0.05383 0.05267 D54 -1.65984 -0.00056 0.00000 -0.02672 -0.02574 -1.68558 D55 1.85766 -0.00007 0.00000 0.03162 0.03201 1.88967 D56 1.89105 -0.00090 0.00000 -0.03414 -0.03576 1.85529 D57 0.23237 -0.00129 0.00000 -0.11490 -0.11533 0.11705 D58 -2.53331 -0.00079 0.00000 -0.05656 -0.05758 -2.59089 D59 -1.86765 -0.00023 0.00000 0.03628 0.03587 -1.83178 D60 2.75686 -0.00063 0.00000 -0.04447 -0.04370 2.71316 D61 -0.00883 -0.00013 0.00000 0.01387 0.01405 0.00522 D62 1.19919 0.00045 0.00000 -0.00475 -0.00406 1.19513 D63 -1.95118 0.00073 0.00000 -0.00664 -0.00595 -1.95713 D64 -0.52207 0.00027 0.00000 0.04035 0.03970 -0.48238 D65 2.61073 0.00056 0.00000 0.03846 0.03781 2.64855 D66 -3.08135 -0.00079 0.00000 -0.03562 -0.03556 -3.11691 D67 0.05146 -0.00051 0.00000 -0.03751 -0.03745 0.01401 D68 -1.32660 0.00065 0.00000 0.07477 0.07414 -1.25247 D69 1.87294 0.00015 0.00000 0.04302 0.04236 1.91530 D70 3.04814 0.00091 0.00000 0.04435 0.04453 3.09267 D71 -0.03550 0.00040 0.00000 0.01260 0.01276 -0.02275 D72 0.25630 0.00116 0.00000 0.09900 0.09929 0.35559 D73 -2.82735 0.00066 0.00000 0.06724 0.06752 -2.75983 D74 -0.18976 0.00008 0.00000 0.18882 0.18882 -0.00095 D75 -2.36511 0.00043 0.00000 0.19739 0.19769 -2.16742 D76 1.87458 0.00017 0.00000 0.20749 0.20702 2.08160 D77 -2.29478 0.00026 0.00000 0.19953 0.19997 -2.09481 D78 1.81306 0.00060 0.00000 0.20809 0.20884 2.02190 D79 -0.23044 0.00034 0.00000 0.21819 0.21817 -0.01226 D80 1.95586 0.00064 0.00000 0.19917 0.19888 2.15473 D81 -0.21949 0.00099 0.00000 0.20774 0.20775 -0.01174 D82 -2.26299 0.00073 0.00000 0.21784 0.21708 -2.04591 D83 0.06830 -0.00083 0.00000 -0.03679 -0.03674 0.03156 D84 -3.02805 -0.00121 0.00000 -0.06116 -0.06136 -3.08940 D85 -0.07363 0.00075 0.00000 0.04522 0.04534 -0.02828 D86 3.06093 0.00096 0.00000 0.04376 0.04389 3.10482 Item Value Threshold Converged? Maximum Force 0.016206 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.304159 0.001800 NO RMS Displacement 0.066211 0.001200 NO Predicted change in Energy=-2.974463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198838 0.925205 1.118258 2 1 0 -3.099363 0.736642 0.513880 3 6 0 -1.737124 2.231733 1.302788 4 1 0 -2.280079 3.080702 0.860420 5 6 0 -1.387083 -0.126568 1.536826 6 1 0 -1.615672 -1.159157 1.229056 7 6 0 -0.474398 2.409990 1.871547 8 1 0 -0.018178 3.413883 1.879776 9 6 0 0.665348 1.576596 0.295970 10 1 0 1.583657 1.907980 0.790407 11 6 0 0.262887 0.238463 0.124852 12 1 0 0.745259 -0.647760 0.541781 13 6 0 -0.517450 0.041953 2.736319 14 1 0 -1.122961 -0.254335 3.638118 15 1 0 0.347802 -0.671222 2.681949 16 6 0 -0.004947 1.463177 2.926818 17 1 0 1.115582 1.463822 2.980521 18 1 0 -0.374392 1.856820 3.915265 19 6 0 -0.504883 0.172173 -1.146455 20 6 0 0.136338 2.340601 -0.872762 21 8 0 0.203987 3.503603 -1.237462 22 8 0 -1.035273 -0.720252 -1.787389 23 8 0 -0.580071 1.465807 -1.704346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100807 0.000000 3 C 1.397943 2.171029 0.000000 4 H 2.172383 2.507176 1.100562 0.000000 5 C 1.392972 2.173350 2.395597 3.397285 0.000000 6 H 2.167239 2.511348 3.393865 4.307404 1.101460 7 C 2.397023 3.396144 1.396331 2.175480 2.716461 8 H 3.395395 4.304299 2.164526 2.503256 3.811340 9 C 3.050250 3.863425 2.686030 3.355067 2.941592 10 H 3.921810 4.835201 3.375639 4.038394 3.677203 11 C 2.741999 3.421147 3.059526 3.884077 2.202117 12 H 3.387366 4.086375 3.877220 4.812029 2.410111 13 C 2.495059 3.476795 2.887517 3.982443 1.491123 14 H 2.983039 3.827410 3.465761 4.491882 2.121677 15 H 3.388079 4.308776 3.830946 4.929570 2.148903 16 C 2.893693 3.990681 2.495715 3.473127 2.523820 17 H 3.839727 4.937496 3.397412 4.317365 3.298019 18 H 3.466952 4.499965 2.970292 3.802842 3.258274 19 C 2.926681 3.131559 3.429139 3.954543 2.840337 20 C 3.379430 3.868490 2.873104 3.064431 3.770125 21 O 4.239236 4.651386 3.440703 3.278801 4.838008 22 O 3.536127 3.417433 4.330820 4.796632 3.395089 23 O 3.298446 3.434973 3.311837 3.475045 3.700286 6 7 8 9 10 6 H 0.000000 7 C 3.801856 0.000000 8 H 4.887548 1.102727 0.000000 9 C 3.682125 2.115658 2.520174 0.000000 10 H 4.453700 2.378333 2.453639 1.094337 0.000000 11 C 2.588743 2.882718 3.638963 1.407784 2.230400 12 H 2.511547 3.550447 4.343963 2.239323 2.701209 13 C 2.218242 2.521366 3.514663 3.115998 3.418082 14 H 2.620124 3.261907 4.215227 4.209550 4.484511 15 H 2.490826 3.290384 4.179175 3.293390 3.428928 16 C 3.514750 1.493465 2.213985 2.717263 2.699215 17 H 4.172217 2.157103 2.509938 2.724379 2.283193 18 H 4.225235 2.119619 2.587383 3.776093 3.687996 19 C 2.940976 3.757271 4.461350 2.328612 3.335635 20 C 4.442463 2.812302 2.958425 1.493147 2.246781 21 O 5.579982 3.364838 3.126433 2.505519 2.926048 22 O 3.102973 4.847763 5.619044 3.536665 4.517900 23 O 4.070350 3.699953 4.117846 2.358941 3.331820 11 12 13 14 15 11 C 0.000000 12 H 1.091743 0.000000 13 C 2.732637 2.624144 0.000000 14 H 3.808735 3.637626 1.125909 0.000000 15 H 2.715416 2.176888 1.122602 1.803107 0.000000 16 C 3.069637 3.272195 1.522770 2.169274 2.177165 17 H 3.222335 3.247055 2.179023 2.897511 2.288459 18 H 4.170424 4.348210 2.168899 2.257021 2.904071 19 C 1.486636 2.255058 3.884977 4.843146 4.011865 20 C 2.330286 3.361847 4.328590 5.354210 4.663878 21 O 3.538433 4.548901 5.319251 6.297156 5.728144 22 O 2.502202 2.932675 4.616604 5.446181 4.678705 23 O 2.358583 3.356896 4.663774 5.638753 4.966631 16 17 18 19 20 16 C 0.000000 17 H 1.121815 0.000000 18 H 1.126265 1.802281 0.000000 19 C 4.302113 4.618029 5.336298 0.000000 20 C 3.902132 4.071295 4.839431 2.277752 0.000000 21 O 4.642006 4.773164 5.440314 3.407229 1.220720 22 O 5.296477 5.668273 6.292720 1.220054 3.402651 23 O 4.666738 4.982290 5.636951 1.410810 1.403580 21 22 23 21 O 0.000000 22 O 4.436117 0.000000 23 O 2.232788 2.234492 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 0.853388 -0.636131 1.471210 2 1 0 0.353455 -1.148807 2.307276 3 6 0 0.859630 0.760269 1.405843 4 1 0 0.380782 1.355830 2.197833 5 6 0 1.306126 -1.350339 0.364274 6 1 0 1.128784 -2.435192 0.294580 7 6 0 1.293498 1.362421 0.223087 8 1 0 1.157062 2.447702 0.083241 9 6 0 -0.280881 0.699909 -1.025278 10 1 0 0.093708 1.339579 -1.830312 11 6 0 -0.275759 -0.707865 -1.026477 12 1 0 0.187092 -1.359348 -1.770280 13 6 0 2.400426 -0.791038 -0.480199 14 1 0 3.377895 -1.132978 -0.038269 15 1 0 2.344695 -1.227502 -1.512976 16 6 0 2.396180 0.729605 -0.560542 17 1 0 2.350782 1.057836 -1.632303 18 1 0 3.366932 1.121483 -0.145156 19 6 0 -1.460799 -1.149877 -0.245202 20 6 0 -1.471704 1.127814 -0.232607 21 8 0 -1.959982 2.206263 0.065200 22 8 0 -1.956245 -2.229730 0.032252 23 8 0 -2.141500 -0.012434 0.237761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568591 0.8575269 0.6513522 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 468.6229746521 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003123 0.002455 -0.001518 Ang= 0.49 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) = -0.511364045203E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.001185829 0.000698767 0.000100620 2 1 -0.000001377 -0.000111892 0.000329222 3 6 -0.000447837 -0.002094351 -0.000778904 4 1 0.000160397 -0.000010696 -0.000046874 5 6 0.002032120 0.002938467 -0.001084993 6 1 -0.000107165 -0.000151187 0.000669218 7 6 -0.000400369 -0.000270199 0.001296688 8 1 0.000250320 0.000000180 0.000205267 9 6 0.002169088 0.001654589 0.000344795 10 1 -0.000147192 -0.000043642 0.000779163 11 6 -0.004687985 -0.001308464 0.001161336 12 1 0.001035424 0.000144880 -0.001421664 13 6 -0.000181535 -0.001111170 -0.000888386 14 1 0.000014514 -0.000184571 -0.000012581 15 1 -0.000063905 -0.000184224 0.000697781 16 6 -0.001342697 0.001036752 -0.000871677 17 1 -0.000001781 0.000110094 -0.000446192 18 1 0.000345908 -0.000143388 0.000079585 19 6 0.001516041 -0.000119052 0.000841434 20 6 0.001100899 0.001243743 0.001602716 21 8 -0.000022936 0.000078600 0.000188214 22 8 -0.001205992 -0.000682909 -0.000170769 23 8 -0.001199769 -0.001490326 -0.002574000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687985 RMS 0.001124639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002952234 RMS 0.000448045 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04903 0.00102 0.00396 0.00578 0.00798 Eigenvalues --- 0.01081 0.01571 0.01656 0.02100 0.02206 Eigenvalues --- 0.02658 0.02771 0.03035 0.03184 0.03590 Eigenvalues --- 0.03649 0.03792 0.03845 0.03904 0.03996 Eigenvalues --- 0.04254 0.04576 0.05633 0.05942 0.06193 Eigenvalues --- 0.06330 0.06441 0.06983 0.07304 0.08396 Eigenvalues --- 0.08741 0.09627 0.09871 0.10033 0.10998 Eigenvalues --- 0.12526 0.13229 0.14179 0.16027 0.22726 Eigenvalues --- 0.27764 0.28369 0.31975 0.33902 0.34453 Eigenvalues --- 0.35142 0.38963 0.39350 0.39681 0.39822 Eigenvalues --- 0.39986 0.40260 0.40720 0.40784 0.42525 Eigenvalues --- 0.43935 0.44878 0.45311 0.48186 0.59778 Eigenvalues --- 0.63893 0.94476 0.96239 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D13 1 0.61411 0.46758 0.14316 -0.13962 0.13848 D58 D16 D73 D46 D45 1 -0.13557 0.13385 -0.12230 -0.12137 -0.11925 RFO step: Lambda0=1.738857497D-05 Lambda=-7.10354016D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02714495 RMS(Int)= 0.00047289 Iteration 2 RMS(Cart)= 0.00055148 RMS(Int)= 0.00017926 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08022 -0.00016 0.00000 -0.00027 -0.00027 2.07996 R2 2.64173 -0.00172 0.00000 -0.00016 -0.00024 2.64149 R3 2.63234 -0.00103 0.00000 0.00164 0.00158 2.63391 R4 2.07976 -0.00007 0.00000 0.00009 0.00009 2.07985 R5 2.63868 -0.00011 0.00000 -0.00514 -0.00515 2.63353 R6 2.08146 -0.00002 0.00000 0.00143 0.00143 2.08289 R7 4.16140 -0.00162 0.00000 -0.08136 -0.08140 4.08000 R8 2.81781 -0.00077 0.00000 0.00023 0.00034 2.81815 R9 2.08385 0.00011 0.00000 -0.00063 -0.00063 2.08322 R10 3.99801 -0.00021 0.00000 0.08350 0.08343 4.08144 R11 2.82224 -0.00139 0.00000 -0.00558 -0.00549 2.81675 R12 2.06800 0.00022 0.00000 -0.00251 -0.00251 2.06549 R13 2.66033 0.00144 0.00000 0.00104 0.00097 2.66130 R14 2.82164 -0.00002 0.00000 -0.00698 -0.00697 2.81467 R15 2.06310 -0.00020 0.00000 0.00273 0.00273 2.06582 R16 2.80933 -0.00025 0.00000 0.00555 0.00560 2.81494 R17 2.12766 0.00003 0.00000 0.00013 0.00013 2.12779 R18 2.12141 0.00003 0.00000 -0.00023 -0.00023 2.12118 R19 2.87762 0.00016 0.00000 0.00020 0.00046 2.87807 R20 2.11992 -0.00002 0.00000 0.00078 0.00078 2.12070 R21 2.12833 -0.00009 0.00000 0.00015 0.00015 2.12849 R22 2.30557 0.00111 0.00000 0.00060 0.00060 2.30617 R23 2.66604 0.00051 0.00000 -0.00380 -0.00388 2.66216 R24 2.30683 0.00002 0.00000 -0.00008 -0.00008 2.30675 R25 2.65238 0.00295 0.00000 0.00812 0.00802 2.66040 A1 2.09758 0.00005 0.00000 0.00202 0.00197 2.09955 A2 2.10873 -0.00031 0.00000 -0.00090 -0.00094 2.10779 A3 2.06411 0.00029 0.00000 -0.00127 -0.00119 2.06292 A4 2.10012 0.00012 0.00000 -0.00008 -0.00016 2.09996 A5 2.06208 -0.00002 0.00000 0.00100 0.00112 2.06320 A6 2.10759 -0.00007 0.00000 -0.00024 -0.00029 2.10730 A7 2.09780 0.00002 0.00000 -0.00296 -0.00320 2.09460 A8 1.68988 -0.00010 0.00000 0.00378 0.00381 1.69369 A9 2.09007 0.00032 0.00000 -0.00103 -0.00132 2.08875 A10 1.70292 -0.00026 0.00000 0.00914 0.00931 1.71223 A11 2.03953 -0.00046 0.00000 -0.00883 -0.00904 2.03049 A12 1.63091 0.00070 0.00000 0.02359 0.02348 1.65439 A13 2.08678 0.00029 0.00000 0.00762 0.00732 2.09410 A14 1.70474 -0.00039 0.00000 -0.01522 -0.01507 1.68967 A15 2.08419 -0.00008 0.00000 0.00749 0.00713 2.09132 A16 1.71256 0.00000 0.00000 -0.00357 -0.00344 1.70912 A17 2.02843 -0.00013 0.00000 0.00124 0.00108 2.02951 A18 1.67815 0.00022 0.00000 -0.01912 -0.01927 1.65887 A19 1.56710 0.00010 0.00000 -0.02537 -0.02495 1.54215 A20 1.88698 -0.00028 0.00000 -0.01095 -0.01134 1.87563 A21 1.76246 0.00006 0.00000 -0.01189 -0.01174 1.75072 A22 2.19278 0.00018 0.00000 0.01215 0.01141 2.20419 A23 2.08979 0.00027 0.00000 0.01239 0.01175 2.10154 A24 1.86495 -0.00036 0.00000 0.00282 0.00282 1.86777 A25 1.86902 -0.00034 0.00000 0.01213 0.01173 1.88075 A26 1.52241 0.00044 0.00000 0.02817 0.02856 1.55096 A27 1.72538 0.00007 0.00000 0.01372 0.01395 1.73933 A28 2.21287 -0.00031 0.00000 -0.01153 -0.01237 2.20049 A29 1.86918 0.00063 0.00000 -0.00210 -0.00222 1.86696 A30 2.11597 -0.00044 0.00000 -0.01102 -0.01184 2.10413 A31 1.87645 0.00021 0.00000 -0.00133 -0.00137 1.87508 A32 1.91639 0.00038 0.00000 0.00311 0.00311 1.91950 A33 1.98493 -0.00069 0.00000 -0.00209 -0.00203 1.98290 A34 1.86098 -0.00033 0.00000 -0.00120 -0.00119 1.85979 A35 1.90330 0.00005 0.00000 0.00030 0.00030 1.90360 A36 1.91726 0.00038 0.00000 0.00116 0.00112 1.91839 A37 1.97959 0.00033 0.00000 0.00167 0.00172 1.98131 A38 1.92563 -0.00030 0.00000 -0.00217 -0.00221 1.92343 A39 1.87071 0.00002 0.00000 0.00293 0.00294 1.87365 A40 1.92059 0.00001 0.00000 0.00000 0.00000 1.92058 A41 1.90244 -0.00014 0.00000 0.00034 0.00031 1.90274 A42 1.86026 0.00006 0.00000 -0.00296 -0.00295 1.85731 A43 2.35516 -0.00008 0.00000 -0.00288 -0.00295 2.35221 A44 1.90160 0.00019 0.00000 0.00073 0.00074 1.90234 A45 2.02618 -0.00011 0.00000 0.00251 0.00244 2.02862 A46 2.34857 -0.00020 0.00000 0.00331 0.00332 2.35189 A47 1.90252 0.00003 0.00000 -0.00007 -0.00009 1.90244 A48 2.03205 0.00017 0.00000 -0.00326 -0.00325 2.02880 A49 1.88599 -0.00047 0.00000 -0.00062 -0.00076 1.88523 D1 0.01877 -0.00018 0.00000 -0.01779 -0.01782 0.00095 D2 -2.94906 -0.00038 0.00000 -0.02217 -0.02211 -2.97118 D3 2.99078 0.00005 0.00000 -0.01887 -0.01897 2.97181 D4 0.02295 -0.00015 0.00000 -0.02325 -0.02327 -0.00031 D5 0.04619 -0.00005 0.00000 -0.02898 -0.02902 0.01717 D6 1.84201 -0.00041 0.00000 -0.01655 -0.01644 1.82557 D7 -2.73185 0.00041 0.00000 0.01306 0.01303 -2.71882 D8 -2.92470 -0.00031 0.00000 -0.02819 -0.02815 -2.95285 D9 -1.12888 -0.00068 0.00000 -0.01576 -0.01558 -1.14446 D10 0.58045 0.00015 0.00000 0.01385 0.01390 0.59434 D11 2.97030 0.00015 0.00000 -0.01814 -0.01832 2.95197 D12 1.15678 0.00031 0.00000 -0.00665 -0.00689 1.14989 D13 -0.61546 0.00030 0.00000 0.02311 0.02314 -0.59232 D14 0.00324 -0.00008 0.00000 -0.02256 -0.02265 -0.01941 D15 -1.81027 0.00009 0.00000 -0.01106 -0.01121 -1.82149 D16 2.70067 0.00008 0.00000 0.01870 0.01882 2.71948 D17 0.95334 0.00049 0.00000 0.03820 0.03840 0.99175 D18 -3.10001 0.00026 0.00000 0.03801 0.03812 -3.06188 D19 -0.98482 -0.00011 0.00000 0.03168 0.03176 -0.95306 D20 3.07907 0.00043 0.00000 0.03806 0.03812 3.11719 D21 -0.97428 0.00020 0.00000 0.03787 0.03784 -0.93644 D22 1.14091 -0.00017 0.00000 0.03153 0.03148 1.17238 D23 -1.15019 0.00006 0.00000 0.03461 0.03484 -1.11535 D24 1.07964 -0.00017 0.00000 0.03442 0.03456 1.11420 D25 -3.08836 -0.00055 0.00000 0.02809 0.02820 -3.06016 D26 1.54258 -0.00013 0.00000 -0.00670 -0.00666 1.53592 D27 -2.72256 -0.00020 0.00000 -0.00723 -0.00720 -2.72976 D28 -0.56640 0.00009 0.00000 -0.00484 -0.00481 -0.57121 D29 -1.24730 0.00023 0.00000 0.03284 0.03277 -1.21453 D30 0.77075 0.00016 0.00000 0.03231 0.03223 0.80298 D31 2.92690 0.00045 0.00000 0.03471 0.03462 2.96152 D32 -2.99747 0.00022 0.00000 0.01146 0.01147 -2.98599 D33 -0.97941 0.00015 0.00000 0.01093 0.01093 -0.96848 D34 1.17674 0.00044 0.00000 0.01333 0.01332 1.19006 D35 3.00675 0.00019 0.00000 0.03409 0.03391 3.04066 D36 -1.04726 0.00036 0.00000 0.03408 0.03378 -1.01348 D37 0.90710 -0.00012 0.00000 0.02834 0.02819 0.93529 D38 0.88661 -0.00002 0.00000 0.03084 0.03080 0.91741 D39 3.11578 0.00015 0.00000 0.03084 0.03067 -3.13673 D40 -1.21304 -0.00032 0.00000 0.02509 0.02507 -1.18797 D41 -1.16700 0.00007 0.00000 0.03443 0.03437 -1.13262 D42 1.06218 0.00024 0.00000 0.03443 0.03424 1.09642 D43 3.01654 -0.00023 0.00000 0.02868 0.02865 3.04519 D44 0.57747 -0.00024 0.00000 -0.01351 -0.01356 0.56391 D45 2.74120 -0.00021 0.00000 -0.01396 -0.01401 2.72719 D46 -1.52314 -0.00029 0.00000 -0.01696 -0.01702 -1.54017 D47 -2.99386 0.00001 0.00000 0.02792 0.02790 -2.96596 D48 -0.83013 0.00004 0.00000 0.02747 0.02745 -0.80268 D49 1.18871 -0.00003 0.00000 0.02447 0.02444 1.21315 D50 -1.20997 0.00010 0.00000 0.01405 0.01411 -1.19586 D51 0.95376 0.00013 0.00000 0.01361 0.01366 0.96743 D52 2.97260 0.00005 0.00000 0.01060 0.01065 2.98325 D53 0.05267 -0.00038 0.00000 -0.04054 -0.04061 0.01206 D54 -1.68558 -0.00055 0.00000 -0.08259 -0.08228 -1.76786 D55 1.88967 -0.00019 0.00000 -0.02112 -0.02106 1.86861 D56 1.85529 -0.00038 0.00000 -0.07705 -0.07741 1.77789 D57 0.11705 -0.00055 0.00000 -0.11911 -0.11908 -0.00203 D58 -2.59089 -0.00019 0.00000 -0.05764 -0.05786 -2.64875 D59 -1.83178 -0.00017 0.00000 -0.02365 -0.02377 -1.85555 D60 2.71316 -0.00034 0.00000 -0.06570 -0.06545 2.64771 D61 0.00522 0.00002 0.00000 -0.00423 -0.00422 0.00100 D62 1.19513 0.00020 0.00000 0.00905 0.00926 1.20439 D63 -1.95713 0.00025 0.00000 0.00636 0.00665 -1.95049 D64 -0.48238 -0.00002 0.00000 0.04288 0.04291 -0.43946 D65 2.64855 0.00003 0.00000 0.04019 0.04030 2.68884 D66 -3.11691 -0.00020 0.00000 -0.00691 -0.00703 -3.12394 D67 0.01401 -0.00015 0.00000 -0.00960 -0.00964 0.00437 D68 -1.25247 0.00014 0.00000 0.05319 0.05300 -1.19947 D69 1.91530 -0.00007 0.00000 0.03451 0.03428 1.94958 D70 3.09267 0.00031 0.00000 0.03530 0.03541 3.12808 D71 -0.02275 0.00010 0.00000 0.01661 0.01669 -0.00605 D72 0.35559 0.00063 0.00000 0.09296 0.09291 0.44850 D73 -2.75983 0.00042 0.00000 0.07427 0.07419 -2.68564 D74 -0.00095 -0.00008 0.00000 0.00582 0.00578 0.00483 D75 -2.16742 0.00006 0.00000 0.00745 0.00742 -2.16000 D76 2.08160 0.00006 0.00000 0.01082 0.01080 2.09240 D77 -2.09481 0.00006 0.00000 0.00866 0.00863 -2.08618 D78 2.02190 0.00020 0.00000 0.01029 0.01027 2.03217 D79 -0.01226 0.00021 0.00000 0.01366 0.01366 0.00139 D80 2.15473 0.00022 0.00000 0.00927 0.00925 2.16398 D81 -0.01174 0.00035 0.00000 0.01090 0.01089 -0.00085 D82 -2.04591 0.00036 0.00000 0.01428 0.01428 -2.03163 D83 0.03156 -0.00021 0.00000 -0.02268 -0.02277 0.00880 D84 -3.08940 -0.00038 0.00000 -0.03733 -0.03750 -3.12690 D85 -0.02828 0.00023 0.00000 0.02001 0.02011 -0.00817 D86 3.10482 0.00026 0.00000 0.01791 0.01808 3.12290 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.161544 0.001800 NO RMS Displacement 0.027160 0.001200 NO Predicted change in Energy=-3.877754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188703 0.910619 1.113148 2 1 0 -3.087701 0.706401 0.511846 3 6 0 -1.745696 2.223764 1.295575 4 1 0 -2.292934 3.063078 0.840143 5 6 0 -1.358243 -0.128431 1.529566 6 1 0 -1.589554 -1.167457 1.243555 7 6 0 -0.498190 2.422438 1.884125 8 1 0 -0.040872 3.425493 1.880684 9 6 0 0.676695 1.554027 0.293441 10 1 0 1.576188 1.873447 0.825941 11 6 0 0.237817 0.227180 0.119743 12 1 0 0.738020 -0.670410 0.492821 13 6 0 -0.500523 0.050313 2.736359 14 1 0 -1.109585 -0.258005 3.631794 15 1 0 0.376777 -0.648387 2.690260 16 6 0 -0.015022 1.480368 2.933328 17 1 0 1.105696 1.502033 2.987299 18 1 0 -0.388894 1.861619 3.925056 19 6 0 -0.538236 0.188822 -1.151153 20 6 0 0.170983 2.336081 -0.868944 21 8 0 0.264515 3.498819 -1.228596 22 8 0 -1.120758 -0.682303 -1.776543 23 8 0 -0.561634 1.480343 -1.713311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100666 0.000000 3 C 1.397815 2.172003 0.000000 4 H 2.172205 2.508656 1.100607 0.000000 5 C 1.393806 2.173413 2.395349 3.396275 0.000000 6 H 2.166653 2.508224 3.395212 4.307541 1.102217 7 C 2.395379 3.396101 1.393605 2.172884 2.715205 8 H 3.395126 4.307011 2.166317 2.507161 3.806459 9 C 3.049000 3.864822 2.705698 3.375621 2.915415 10 H 3.896657 4.817936 3.373158 4.047905 3.621255 11 C 2.709602 3.382671 3.050123 3.868591 2.159043 12 H 3.383810 4.065970 3.897371 4.821436 2.400604 13 C 2.494974 3.474536 2.889672 3.985615 1.491302 14 H 2.978885 3.817997 3.467237 4.497024 2.120845 15 H 3.391087 4.310864 3.833965 4.932065 2.151246 16 C 2.891809 3.987976 2.496017 3.474950 2.522503 17 H 3.836050 4.934114 3.393120 4.312521 3.294601 18 H 3.471389 4.502010 2.980978 3.819105 3.261643 19 C 2.893456 3.087591 3.403737 3.912233 2.821226 20 C 3.395401 3.896339 2.893340 3.085513 3.763669 21 O 4.266242 4.697242 3.469604 3.318146 4.837122 22 O 3.468173 3.321760 4.274773 4.716876 3.360585 23 O 3.310711 3.454174 3.317842 3.467359 3.706614 6 7 8 9 10 6 H 0.000000 7 C 3.806410 0.000000 8 H 4.888715 1.102393 0.000000 9 C 3.666753 2.159807 2.556683 0.000000 10 H 4.409469 2.392527 2.477138 1.093011 0.000000 11 C 2.558759 2.910998 3.661664 1.408300 2.236101 12 H 2.495648 3.609661 4.394230 2.234196 2.699018 13 C 2.213010 2.520573 3.512165 3.100781 3.359500 14 H 2.600223 3.257749 4.216242 4.197483 4.430494 15 H 2.495766 3.293234 4.174487 3.268841 3.357665 16 C 3.513610 1.490562 2.211841 2.730000 2.669745 17 H 4.175068 2.153274 2.497782 2.728299 2.242940 18 H 4.219874 2.119402 2.597360 3.797199 3.669632 19 C 2.946080 3.768761 4.462672 2.329527 3.349276 20 C 4.453865 2.834543 2.965156 1.489460 2.249726 21 O 5.596716 3.380731 3.125101 2.503738 2.929752 22 O 3.094533 4.840196 5.604949 3.537916 4.536331 23 O 4.100063 3.719289 4.119660 2.359225 3.342546 11 12 13 14 15 11 C 0.000000 12 H 1.093187 0.000000 13 C 2.724537 2.662122 0.000000 14 H 3.792809 3.665635 1.125976 0.000000 15 H 2.719096 2.227043 1.122480 1.802265 0.000000 16 C 3.090415 3.339010 1.523012 2.169761 2.178115 17 H 3.255970 3.328230 2.179542 2.901824 2.289948 18 H 4.188623 4.411502 2.169400 2.257921 2.900191 19 C 1.489599 2.251613 3.890161 4.837631 4.036660 20 C 2.330114 3.348869 4.321326 5.350306 4.649444 21 O 3.538694 4.535411 5.310211 6.294861 5.706957 22 O 2.503754 2.933464 4.613859 5.424967 4.711273 23 O 2.360005 3.343928 4.674214 5.647322 4.980315 16 17 18 19 20 16 C 0.000000 17 H 1.122227 0.000000 18 H 1.126347 1.800691 0.000000 19 C 4.315649 4.642610 5.346817 0.000000 20 C 3.901809 4.054619 4.849847 2.278894 0.000000 21 O 4.633994 4.740096 5.446788 3.406830 1.220679 22 O 5.299309 5.694086 6.286128 1.220370 3.406314 23 O 4.678679 4.987604 5.653883 1.408756 1.407825 21 22 23 21 O 0.000000 22 O 4.438582 0.000000 23 O 2.234215 2.234649 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 0.846018 -0.689087 1.440102 2 1 0 0.349147 -1.238673 2.254067 3 6 0 0.849739 0.708703 1.432645 4 1 0 0.356738 1.269937 2.240917 5 6 0 1.297179 -1.354941 0.301776 6 1 0 1.143652 -2.441811 0.201652 7 6 0 1.304631 1.360217 0.287772 8 1 0 1.155802 2.446824 0.176385 9 6 0 -0.280220 0.706364 -1.025808 10 1 0 0.136258 1.355779 -1.800068 11 6 0 -0.274197 -0.701923 -1.027062 12 1 0 0.147423 -1.343211 -1.805550 13 6 0 2.400132 -0.764948 -0.510249 14 1 0 3.372148 -1.131032 -0.075520 15 1 0 2.353053 -1.154792 -1.561804 16 6 0 2.402238 0.758023 -0.521176 17 1 0 2.357161 1.135101 -1.577193 18 1 0 3.376479 1.126819 -0.092804 19 6 0 -1.462525 -1.142443 -0.244294 20 6 0 -1.471083 1.136432 -0.241348 21 8 0 -1.958453 2.214367 0.059625 22 8 0 -1.939868 -2.224175 0.057869 23 8 0 -2.154097 -0.005607 0.218228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578068 0.8584712 0.6511960 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 468.6531409019 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008305 0.000884 -0.000034 Ang= -0.96 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) = -0.514931609140E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.000450344 0.001147821 -0.000189552 2 1 0.000039659 -0.000031513 0.000086420 3 6 -0.000450755 -0.001214112 -0.000318962 4 1 0.000003765 -0.000014334 0.000038832 5 6 0.000503981 0.000835352 0.000403587 6 1 0.000046150 -0.000008737 -0.000005021 7 6 0.000202092 -0.000154588 -0.000418680 8 1 -0.000095639 0.000019617 0.000077151 9 6 -0.000158864 0.001268271 0.001047435 10 1 0.000223280 -0.000304119 -0.000170753 11 6 -0.000722969 -0.000918847 -0.000121086 12 1 -0.000074048 0.000083371 -0.000158204 13 6 0.000155188 -0.000375793 -0.000398545 14 1 0.000078721 -0.000076365 0.000039936 15 1 -0.000047458 -0.000016174 0.000214971 16 6 -0.000457566 0.000080876 0.000159142 17 1 0.000010763 -0.000054208 -0.000229643 18 1 0.000108720 -0.000042122 0.000018876 19 6 0.000338306 -0.000043491 0.000522313 20 6 0.000657533 0.000338611 0.000316041 21 8 -0.000081671 -0.000069818 0.000130530 22 8 -0.000125818 -0.000288070 -0.000249964 23 8 -0.000603715 -0.000161628 -0.000794827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268271 RMS 0.000416796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169024 RMS 0.000169652 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04951 0.00135 0.00379 0.00735 0.00803 Eigenvalues --- 0.01084 0.01556 0.01666 0.02087 0.02193 Eigenvalues --- 0.02654 0.02777 0.03025 0.03198 0.03587 Eigenvalues --- 0.03649 0.03793 0.03847 0.03924 0.04022 Eigenvalues --- 0.04259 0.04587 0.05639 0.05924 0.06190 Eigenvalues --- 0.06329 0.06435 0.06975 0.07299 0.08431 Eigenvalues --- 0.08747 0.09641 0.09886 0.10032 0.10933 Eigenvalues --- 0.12522 0.13260 0.14202 0.16026 0.22711 Eigenvalues --- 0.27765 0.28416 0.31962 0.33911 0.34462 Eigenvalues --- 0.35143 0.38974 0.39349 0.39683 0.39822 Eigenvalues --- 0.39986 0.40262 0.40731 0.40787 0.42519 Eigenvalues --- 0.43940 0.44886 0.45301 0.48225 0.59884 Eigenvalues --- 0.63812 0.94479 0.96251 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D13 1 -0.60627 -0.47987 -0.15092 0.13457 -0.13439 D73 D16 D58 D72 D7 1 0.13226 -0.12923 0.12769 0.12434 0.11988 RFO step: Lambda0=8.894703719D-06 Lambda=-3.52612113D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00773320 RMS(Int)= 0.00002603 Iteration 2 RMS(Cart)= 0.00003447 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07996 -0.00007 0.00000 -0.00003 -0.00003 2.07993 R2 2.64149 -0.00117 0.00000 -0.00113 -0.00112 2.64036 R3 2.63391 0.00009 0.00000 -0.00132 -0.00131 2.63260 R4 2.07985 -0.00003 0.00000 0.00005 0.00005 2.07990 R5 2.63353 0.00007 0.00000 -0.00123 -0.00123 2.63230 R6 2.08289 0.00000 0.00000 0.00015 0.00015 2.08304 R7 4.08000 -0.00047 0.00000 0.00807 0.00807 4.08807 R8 2.81815 -0.00027 0.00000 -0.00173 -0.00174 2.81641 R9 2.08322 -0.00002 0.00000 0.00002 0.00002 2.08324 R10 4.08144 -0.00047 0.00000 0.00536 0.00536 4.08681 R11 2.81675 -0.00003 0.00000 -0.00023 -0.00023 2.81652 R12 2.06549 0.00001 0.00000 0.00003 0.00003 2.06552 R13 2.66130 0.00060 0.00000 0.00033 0.00033 2.66163 R14 2.81467 -0.00003 0.00000 -0.00031 -0.00031 2.81436 R15 2.06582 -0.00016 0.00000 -0.00054 -0.00054 2.06528 R16 2.81494 -0.00007 0.00000 -0.00036 -0.00036 2.81457 R17 2.12779 0.00001 0.00000 0.00021 0.00021 2.12800 R18 2.12118 -0.00004 0.00000 -0.00007 -0.00007 2.12111 R19 2.87807 -0.00013 0.00000 0.00045 0.00044 2.87852 R20 2.12070 0.00000 0.00000 0.00028 0.00028 2.12098 R21 2.12849 -0.00003 0.00000 -0.00034 -0.00034 2.12814 R22 2.30617 0.00039 0.00000 0.00053 0.00053 2.30670 R23 2.66216 0.00035 0.00000 0.00034 0.00034 2.66250 R24 2.30675 -0.00011 0.00000 -0.00036 -0.00036 2.30639 R25 2.66040 0.00085 0.00000 0.00317 0.00317 2.66357 A1 2.09955 -0.00002 0.00000 0.00068 0.00068 2.10023 A2 2.10779 -0.00012 0.00000 -0.00057 -0.00056 2.10723 A3 2.06292 0.00015 0.00000 -0.00005 -0.00006 2.06286 A4 2.09996 0.00003 0.00000 0.00030 0.00031 2.10027 A5 2.06320 -0.00002 0.00000 0.00013 0.00012 2.06332 A6 2.10730 0.00000 0.00000 -0.00041 -0.00041 2.10689 A7 2.09460 -0.00003 0.00000 -0.00172 -0.00172 2.09287 A8 1.69369 -0.00008 0.00000 -0.00426 -0.00428 1.68941 A9 2.08875 0.00019 0.00000 0.00398 0.00399 2.09273 A10 1.71223 -0.00015 0.00000 -0.00171 -0.00170 1.71053 A11 2.03049 -0.00015 0.00000 -0.00069 -0.00070 2.02979 A12 1.65439 0.00021 0.00000 0.00220 0.00220 1.65659 A13 2.09410 0.00005 0.00000 -0.00068 -0.00067 2.09343 A14 1.68967 0.00000 0.00000 0.00042 0.00041 1.69008 A15 2.09132 -0.00003 0.00000 0.00151 0.00151 2.09284 A16 1.70912 -0.00002 0.00000 0.00272 0.00273 1.71185 A17 2.02951 -0.00002 0.00000 -0.00025 -0.00026 2.02925 A18 1.65887 0.00002 0.00000 -0.00466 -0.00466 1.65421 A19 1.54215 0.00019 0.00000 0.00619 0.00621 1.54835 A20 1.87563 -0.00007 0.00000 0.00262 0.00257 1.87821 A21 1.75072 0.00001 0.00000 -0.00817 -0.00814 1.74258 A22 2.20419 -0.00006 0.00000 -0.00212 -0.00212 2.20207 A23 2.10154 0.00006 0.00000 0.00116 0.00117 2.10271 A24 1.86777 -0.00007 0.00000 0.00012 0.00012 1.86789 A25 1.88075 -0.00022 0.00000 -0.00417 -0.00421 1.87654 A26 1.55096 0.00006 0.00000 -0.00281 -0.00278 1.54818 A27 1.73933 0.00014 0.00000 0.00638 0.00639 1.74572 A28 2.20049 0.00003 0.00000 0.00199 0.00198 2.20248 A29 1.86696 0.00009 0.00000 0.00025 0.00025 1.86721 A30 2.10413 -0.00011 0.00000 -0.00166 -0.00166 2.10247 A31 1.87508 0.00013 0.00000 0.00012 0.00013 1.87520 A32 1.91950 0.00016 0.00000 0.00213 0.00213 1.92163 A33 1.98290 -0.00032 0.00000 -0.00151 -0.00152 1.98139 A34 1.85979 -0.00013 0.00000 -0.00164 -0.00164 1.85815 A35 1.90360 -0.00001 0.00000 0.00098 0.00099 1.90459 A36 1.91839 0.00017 0.00000 -0.00011 -0.00011 1.91827 A37 1.98131 0.00011 0.00000 0.00081 0.00080 1.98212 A38 1.92343 -0.00011 0.00000 -0.00189 -0.00189 1.92153 A39 1.87365 0.00004 0.00000 0.00171 0.00171 1.87535 A40 1.92058 -0.00002 0.00000 -0.00199 -0.00200 1.91858 A41 1.90274 -0.00007 0.00000 0.00146 0.00147 1.90421 A42 1.85731 0.00005 0.00000 0.00001 0.00001 1.85732 A43 2.35221 -0.00005 0.00000 -0.00059 -0.00059 2.35162 A44 1.90234 0.00013 0.00000 0.00071 0.00071 1.90305 A45 2.02862 -0.00008 0.00000 -0.00015 -0.00015 2.02847 A46 2.35189 -0.00009 0.00000 0.00078 0.00078 2.35267 A47 1.90244 0.00007 0.00000 -0.00001 -0.00001 1.90243 A48 2.02880 0.00002 0.00000 -0.00073 -0.00073 2.02806 A49 1.88523 -0.00021 0.00000 -0.00109 -0.00109 1.88415 D1 0.00095 0.00001 0.00000 -0.00077 -0.00077 0.00018 D2 -2.97118 -0.00006 0.00000 -0.00083 -0.00082 -2.97200 D3 2.97181 0.00010 0.00000 -0.00047 -0.00048 2.97133 D4 -0.00031 0.00003 0.00000 -0.00053 -0.00053 -0.00084 D5 0.01717 0.00009 0.00000 0.00053 0.00052 0.01770 D6 1.82557 -0.00014 0.00000 -0.00462 -0.00460 1.82097 D7 -2.71882 0.00010 0.00000 -0.00371 -0.00372 -2.72254 D8 -2.95285 0.00000 0.00000 0.00010 0.00010 -2.95275 D9 -1.14446 -0.00024 0.00000 -0.00505 -0.00502 -1.14948 D10 0.59434 0.00000 0.00000 -0.00413 -0.00414 0.59020 D11 2.95197 0.00009 0.00000 0.00282 0.00281 2.95479 D12 1.14989 0.00011 0.00000 -0.00048 -0.00050 1.14940 D13 -0.59232 0.00009 0.00000 0.00440 0.00439 -0.58793 D14 -0.01941 0.00002 0.00000 0.00269 0.00269 -0.01672 D15 -1.82149 0.00003 0.00000 -0.00061 -0.00062 -1.82211 D16 2.71948 0.00001 0.00000 0.00427 0.00427 2.72375 D17 0.99175 0.00011 0.00000 0.01479 0.01477 1.00652 D18 -3.06188 0.00012 0.00000 0.01490 0.01490 -3.04699 D19 -0.95306 0.00003 0.00000 0.01319 0.01318 -0.93988 D20 3.11719 0.00002 0.00000 0.01157 0.01156 3.12875 D21 -0.93644 0.00003 0.00000 0.01168 0.01169 -0.92475 D22 1.17238 -0.00006 0.00000 0.00997 0.00997 1.18236 D23 -1.11535 -0.00011 0.00000 0.01102 0.01101 -1.10434 D24 1.11420 -0.00011 0.00000 0.01113 0.01114 1.12534 D25 -3.06016 -0.00020 0.00000 0.00942 0.00942 -3.05074 D26 1.53592 0.00002 0.00000 0.00677 0.00678 1.54269 D27 -2.72976 0.00002 0.00000 0.00601 0.00602 -2.72374 D28 -0.57121 0.00014 0.00000 0.00640 0.00640 -0.56481 D29 -1.21453 0.00001 0.00000 0.00297 0.00297 -1.21156 D30 0.80298 0.00001 0.00000 0.00221 0.00221 0.80519 D31 2.96152 0.00012 0.00000 0.00260 0.00259 2.96412 D32 -2.98599 0.00009 0.00000 0.00389 0.00387 -2.98212 D33 -0.96848 0.00009 0.00000 0.00313 0.00311 -0.96537 D34 1.19006 0.00021 0.00000 0.00352 0.00349 1.19356 D35 3.04066 0.00012 0.00000 0.01182 0.01182 3.05248 D36 -1.01348 0.00012 0.00000 0.01243 0.01245 -1.00103 D37 0.93529 0.00002 0.00000 0.01005 0.01006 0.94534 D38 0.91741 0.00007 0.00000 0.01181 0.01180 0.92921 D39 -3.13673 0.00007 0.00000 0.01241 0.01243 -3.12430 D40 -1.18797 -0.00002 0.00000 0.01003 0.01003 -1.17793 D41 -1.13262 0.00010 0.00000 0.01255 0.01254 -1.12008 D42 1.09642 0.00009 0.00000 0.01315 0.01318 1.10960 D43 3.04519 0.00000 0.00000 0.01077 0.01078 3.05597 D44 0.56391 -0.00005 0.00000 -0.00189 -0.00189 0.56202 D45 2.72719 -0.00008 0.00000 -0.00538 -0.00539 2.72181 D46 -1.54017 -0.00005 0.00000 -0.00541 -0.00541 -1.54558 D47 -2.96596 -0.00003 0.00000 -0.00049 -0.00048 -2.96644 D48 -0.80268 -0.00007 0.00000 -0.00397 -0.00397 -0.80665 D49 1.21315 -0.00004 0.00000 -0.00400 -0.00400 1.20915 D50 -1.19586 -0.00005 0.00000 0.00011 0.00014 -1.19573 D51 0.96743 -0.00008 0.00000 -0.00338 -0.00336 0.96406 D52 2.98325 -0.00006 0.00000 -0.00340 -0.00339 2.97986 D53 0.01206 -0.00017 0.00000 -0.01515 -0.01514 -0.00307 D54 -1.76786 -0.00009 0.00000 -0.00899 -0.00897 -1.77683 D55 1.86861 -0.00007 0.00000 -0.00957 -0.00956 1.85905 D56 1.77789 0.00000 0.00000 -0.00581 -0.00582 1.77207 D57 -0.00203 0.00008 0.00000 0.00035 0.00035 -0.00169 D58 -2.64875 0.00010 0.00000 -0.00024 -0.00025 -2.64900 D59 -1.85555 -0.00012 0.00000 -0.00708 -0.00708 -1.86263 D60 2.64771 -0.00004 0.00000 -0.00092 -0.00091 2.64680 D61 0.00100 -0.00002 0.00000 -0.00150 -0.00150 -0.00051 D62 1.20439 0.00005 0.00000 -0.00118 -0.00115 1.20324 D63 -1.95049 0.00012 0.00000 0.00277 0.00279 -1.94769 D64 -0.43946 -0.00019 0.00000 -0.00383 -0.00384 -0.44330 D65 2.68884 -0.00013 0.00000 0.00011 0.00011 2.68895 D66 -3.12394 -0.00004 0.00000 -0.00157 -0.00158 -3.12551 D67 0.00437 0.00002 0.00000 0.00237 0.00237 0.00674 D68 -1.19947 -0.00014 0.00000 -0.00588 -0.00590 -1.20538 D69 1.94958 -0.00015 0.00000 -0.00177 -0.00180 1.94777 D70 3.12808 0.00002 0.00000 -0.00395 -0.00394 3.12415 D71 -0.00605 0.00001 0.00000 0.00016 0.00016 -0.00589 D72 0.44850 -0.00001 0.00000 -0.00570 -0.00569 0.44280 D73 -2.68564 -0.00001 0.00000 -0.00159 -0.00159 -2.68723 D74 0.00483 -0.00007 0.00000 -0.00343 -0.00343 0.00140 D75 -2.16000 0.00001 0.00000 0.00000 0.00000 -2.16000 D76 2.09240 0.00000 0.00000 0.00027 0.00028 2.09268 D77 -2.08618 -0.00003 0.00000 -0.00329 -0.00330 -2.08948 D78 2.03217 0.00005 0.00000 0.00014 0.00014 2.03231 D79 0.00139 0.00004 0.00000 0.00041 0.00041 0.00180 D80 2.16398 0.00004 0.00000 -0.00182 -0.00183 2.16216 D81 -0.00085 0.00012 0.00000 0.00161 0.00161 0.00076 D82 -2.03163 0.00011 0.00000 0.00188 0.00188 -2.02975 D83 0.00880 0.00000 0.00000 0.00133 0.00132 0.01011 D84 -3.12690 0.00000 0.00000 0.00458 0.00457 -3.12233 D85 -0.00817 -0.00002 0.00000 -0.00226 -0.00225 -0.01043 D86 3.12290 0.00003 0.00000 0.00087 0.00088 3.12378 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.031282 0.001800 NO RMS Displacement 0.007739 0.001200 NO Predicted change in Energy=-1.326423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188906 0.905683 1.113930 2 1 0 -3.086502 0.696417 0.512297 3 6 0 -1.748530 2.219843 1.290774 4 1 0 -2.295783 3.056271 0.830014 5 6 0 -1.357932 -0.129437 1.536735 6 1 0 -1.588485 -1.169691 1.254288 7 6 0 -0.503339 2.423439 1.881000 8 1 0 -0.049438 3.428046 1.875557 9 6 0 0.678971 1.547024 0.296362 10 1 0 1.580495 1.856893 0.831095 11 6 0 0.233874 0.223116 0.114838 12 1 0 0.728095 -0.679938 0.481811 13 6 0 -0.497255 0.052860 2.739746 14 1 0 -1.102082 -0.257203 3.637588 15 1 0 0.382719 -0.642395 2.693450 16 6 0 -0.016852 1.485499 2.932196 17 1 0 1.104169 1.509652 2.981724 18 1 0 -0.387591 1.868422 3.924250 19 6 0 -0.542740 0.195598 -1.155773 20 6 0 0.178396 2.337970 -0.862011 21 8 0 0.276288 3.502185 -1.215017 22 8 0 -1.126487 -0.670631 -1.787340 23 8 0 -0.560938 1.490229 -1.711375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100650 0.000000 3 C 1.397220 2.171870 0.000000 4 H 2.171880 2.509002 1.100635 0.000000 5 C 1.393110 2.172432 2.394197 3.395254 0.000000 6 H 2.165036 2.505387 3.393507 4.305698 1.102298 7 C 2.394393 3.395391 1.392954 2.172074 2.714041 8 H 3.394072 4.306278 2.165327 2.505483 3.805607 9 C 3.050321 3.866387 2.708192 3.378132 2.915136 10 H 3.897843 4.819667 3.380155 4.057590 3.616322 11 C 2.708126 3.377408 3.049536 3.864894 2.163314 12 H 3.379743 4.055420 3.898310 4.819164 2.401546 13 C 2.496451 3.475614 2.891544 3.987763 1.490380 14 H 2.983679 3.822925 3.472923 4.504054 2.120229 15 H 3.391856 4.311072 3.834336 4.932230 2.151971 16 C 2.891384 3.987645 2.496445 3.475632 2.520679 17 H 3.833769 4.931647 3.391398 4.310634 3.291891 18 H 3.474119 4.505456 2.985105 3.824458 3.260863 19 C 2.892341 3.082856 3.396629 3.898713 2.831922 20 C 3.399987 3.904225 2.891622 3.082283 3.768604 21 O 4.271182 4.707898 3.467459 3.316103 4.840608 22 O 3.468554 3.316446 4.268086 4.701871 3.375786 23 O 3.312751 3.457359 3.309925 3.452655 3.716010 6 7 8 9 10 6 H 0.000000 7 C 3.805377 0.000000 8 H 4.888132 1.102403 0.000000 9 C 3.665996 2.162646 2.561774 0.000000 10 H 4.402470 2.401174 2.493212 1.093025 0.000000 11 C 2.561104 2.916201 3.667693 1.408472 2.235092 12 H 2.490607 3.620097 4.407111 2.235210 2.698907 13 C 2.211787 2.521334 3.512726 3.096152 3.348810 14 H 2.597950 3.260358 4.218279 4.194184 4.420636 15 H 2.496974 3.293100 4.174230 3.259962 3.339082 16 C 3.512185 1.490441 2.211569 2.726826 2.665348 17 H 4.172926 2.151902 2.496928 2.719073 2.229948 18 H 4.219121 2.120451 2.596905 3.795052 3.666210 19 C 2.960741 3.766539 4.458815 2.329727 3.348981 20 C 4.461421 2.827751 2.955411 1.489295 2.250317 21 O 5.603684 3.369990 3.108576 2.503812 2.931640 22 O 3.116729 4.839245 5.601429 3.538288 4.535673 23 O 4.114145 3.712055 4.108875 2.360425 3.344298 11 12 13 14 15 11 C 0.000000 12 H 1.092900 0.000000 13 C 2.730142 2.671469 0.000000 14 H 3.798059 3.672490 1.126089 0.000000 15 H 2.724060 2.238759 1.122443 1.801223 0.000000 16 C 3.097415 3.353871 1.523246 2.170786 2.178208 17 H 3.260617 3.344444 2.178384 2.901634 2.287990 18 H 4.195815 4.425978 2.170562 2.260742 2.900422 19 C 1.489409 2.250170 3.898398 4.847082 4.046631 20 C 2.330219 3.348999 4.318667 5.349854 4.643880 21 O 3.538729 4.535803 5.304372 6.291318 5.697805 22 O 2.503527 2.930632 4.627513 5.440713 4.728210 23 O 2.360584 3.343844 4.677880 5.653120 4.984080 16 17 18 19 20 16 C 0.000000 17 H 1.122375 0.000000 18 H 1.126165 1.800672 0.000000 19 C 4.318784 4.643052 5.350611 0.000000 20 C 3.893692 4.039489 4.842428 2.279494 0.000000 21 O 4.620858 4.718920 5.433413 3.407028 1.220489 22 O 5.306054 5.698546 6.294046 1.220651 3.407438 23 O 4.675340 4.979773 5.650959 1.408934 1.409502 21 22 23 21 O 0.000000 22 O 4.439338 0.000000 23 O 2.235013 2.234935 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 0.847136 -0.701397 1.435409 2 1 0 0.350436 -1.258912 2.244048 3 6 0 0.845168 0.695821 1.437029 4 1 0 0.347063 1.250086 2.247015 5 6 0 1.304329 -1.357597 0.294738 6 1 0 1.154616 -2.444517 0.188665 7 6 0 1.301305 1.356440 0.298679 8 1 0 1.150412 2.443608 0.195777 9 6 0 -0.277177 0.703514 -1.027639 10 1 0 0.142247 1.348277 -1.804212 11 6 0 -0.278406 -0.704958 -1.027737 12 1 0 0.138409 -1.350627 -1.804787 13 6 0 2.402814 -0.760117 -0.516176 14 1 0 3.377094 -1.127864 -0.087673 15 1 0 2.355053 -1.141396 -1.570796 16 6 0 2.400307 0.763126 -0.514701 17 1 0 2.350496 1.146588 -1.568363 18 1 0 3.374338 1.132876 -0.087154 19 6 0 -1.467490 -1.139018 -0.242873 20 6 0 -1.465559 1.140475 -0.243538 21 8 0 -1.947098 2.220630 0.058086 22 8 0 -1.951161 -2.218706 0.057668 23 8 0 -2.153582 0.001094 0.220287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574526 0.8582889 0.6511343 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 468.6216832141 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001434 0.000070 0.000771 Ang= -0.19 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) = -0.515021060289E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 0.000178365 -0.000037843 -0.000178694 2 1 -0.000002479 0.000006095 0.000034020 3 6 -0.000045500 0.000060688 -0.000079738 4 1 -0.000039586 -0.000004538 0.000012757 5 6 -0.000237636 -0.000082341 -0.000060879 6 1 0.000071869 -0.000085131 0.000026120 7 6 0.000038253 0.000051901 0.000141877 8 1 0.000070031 -0.000048190 -0.000035428 9 6 0.000024086 0.000096406 -0.000153290 10 1 -0.000092962 -0.000044117 0.000024081 11 6 -0.000147865 0.000218553 -0.000076589 12 1 -0.000059548 0.000042408 0.000153305 13 6 0.000206901 0.000202538 -0.000113470 14 1 0.000046869 0.000051631 0.000023944 15 1 -0.000043977 -0.000023711 -0.000016590 16 6 -0.000027222 -0.000150167 0.000172753 17 1 0.000040327 0.000012800 -0.000008698 18 1 -0.000029096 -0.000065316 -0.000020965 19 6 0.000028143 -0.000045922 -0.000096902 20 6 -0.000290902 -0.000442244 -0.000133628 21 8 0.000042995 0.000062481 -0.000003072 22 8 0.000022601 0.000126834 0.000100744 23 8 0.000246333 0.000097188 0.000288342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442244 RMS 0.000120598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363847 RMS 0.000057160 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 47 48 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04910 0.00082 0.00367 0.00736 0.00838 Eigenvalues --- 0.01081 0.01542 0.01678 0.02073 0.02184 Eigenvalues --- 0.02653 0.02777 0.03020 0.03213 0.03586 Eigenvalues --- 0.03646 0.03766 0.03834 0.03996 0.04022 Eigenvalues --- 0.04275 0.04593 0.05636 0.05921 0.06221 Eigenvalues --- 0.06328 0.06449 0.06958 0.07299 0.08425 Eigenvalues --- 0.08731 0.09642 0.09890 0.10027 0.10857 Eigenvalues --- 0.12522 0.13262 0.14215 0.16020 0.22709 Eigenvalues --- 0.27785 0.28469 0.31975 0.33907 0.34478 Eigenvalues --- 0.35141 0.38987 0.39361 0.39687 0.39823 Eigenvalues --- 0.39987 0.40269 0.40735 0.40789 0.42526 Eigenvalues --- 0.43953 0.44892 0.45303 0.48288 0.59912 Eigenvalues --- 0.63798 0.94485 0.96265 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D73 1 0.60687 0.48095 0.15468 -0.13447 -0.13349 D13 D16 D58 D72 D10 1 0.13255 0.12538 -0.12398 -0.12351 -0.12190 RFO step: Lambda0=1.871526108D-08 Lambda=-5.20721431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262824 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07993 -0.00002 0.00000 -0.00003 -0.00003 2.07990 R2 2.64036 0.00004 0.00000 0.00046 0.00046 2.64082 R3 2.63260 -0.00006 0.00000 -0.00018 -0.00018 2.63242 R4 2.07990 0.00001 0.00000 0.00002 0.00002 2.07992 R5 2.63230 0.00011 0.00000 -0.00004 -0.00004 2.63226 R6 2.08304 0.00006 0.00000 0.00017 0.00017 2.08321 R7 4.08807 -0.00017 0.00000 -0.00233 -0.00233 4.08575 R8 2.81641 0.00007 0.00000 0.00038 0.00038 2.81679 R9 2.08324 -0.00001 0.00000 -0.00007 -0.00007 2.08317 R10 4.08681 -0.00004 0.00000 0.00075 0.00075 4.08755 R11 2.81652 0.00009 0.00000 0.00017 0.00017 2.81670 R12 2.06552 -0.00008 0.00000 -0.00033 -0.00033 2.06519 R13 2.66163 -0.00014 0.00000 -0.00019 -0.00019 2.66144 R14 2.81436 -0.00014 0.00000 -0.00030 -0.00030 2.81406 R15 2.06528 -0.00001 0.00000 0.00019 0.00019 2.06547 R16 2.81457 -0.00011 0.00000 -0.00052 -0.00052 2.81406 R17 2.12800 -0.00002 0.00000 0.00003 0.00003 2.12803 R18 2.12111 -0.00002 0.00000 0.00006 0.00006 2.12117 R19 2.87852 -0.00016 0.00000 -0.00085 -0.00085 2.87767 R20 2.12098 0.00004 0.00000 0.00008 0.00008 2.12106 R21 2.12814 -0.00003 0.00000 -0.00004 -0.00004 2.12810 R22 2.30670 -0.00015 0.00000 -0.00024 -0.00024 2.30646 R23 2.66250 -0.00013 0.00000 -0.00001 -0.00001 2.66249 R24 2.30639 0.00006 0.00000 0.00029 0.00029 2.30668 R25 2.66357 -0.00036 0.00000 -0.00146 -0.00146 2.66211 A1 2.10023 0.00000 0.00000 -0.00014 -0.00014 2.10009 A2 2.10723 0.00000 0.00000 0.00008 0.00008 2.10730 A3 2.06286 0.00000 0.00000 0.00020 0.00020 2.06306 A4 2.10027 -0.00001 0.00000 -0.00057 -0.00057 2.09970 A5 2.06332 -0.00003 0.00000 0.00023 0.00023 2.06354 A6 2.10689 0.00004 0.00000 0.00041 0.00041 2.10730 A7 2.09287 0.00004 0.00000 0.00170 0.00171 2.09458 A8 1.68941 -0.00002 0.00000 -0.00164 -0.00164 1.68777 A9 2.09273 0.00001 0.00000 0.00019 0.00019 2.09292 A10 1.71053 0.00003 0.00000 0.00118 0.00118 1.71171 A11 2.02979 -0.00003 0.00000 -0.00140 -0.00139 2.02840 A12 1.65659 -0.00008 0.00000 -0.00084 -0.00084 1.65575 A13 2.09343 0.00000 0.00000 0.00054 0.00054 2.09397 A14 1.69008 -0.00005 0.00000 -0.00085 -0.00085 1.68922 A15 2.09284 0.00004 0.00000 -0.00021 -0.00021 2.09263 A16 1.71185 0.00001 0.00000 -0.00058 -0.00058 1.71127 A17 2.02925 -0.00001 0.00000 -0.00007 -0.00007 2.02919 A18 1.65421 -0.00002 0.00000 0.00077 0.00076 1.65498 A19 1.54835 -0.00005 0.00000 -0.00149 -0.00149 1.54686 A20 1.87821 -0.00002 0.00000 -0.00054 -0.00054 1.87766 A21 1.74258 0.00007 0.00000 0.00096 0.00096 1.74354 A22 2.20207 -0.00001 0.00000 0.00045 0.00045 2.20252 A23 2.10271 0.00006 0.00000 0.00069 0.00069 2.10340 A24 1.86789 -0.00004 0.00000 -0.00046 -0.00046 1.86743 A25 1.87654 0.00008 0.00000 0.00105 0.00105 1.87759 A26 1.54818 -0.00008 0.00000 -0.00205 -0.00205 1.54613 A27 1.74572 0.00000 0.00000 0.00199 0.00199 1.74771 A28 2.20248 -0.00003 0.00000 -0.00097 -0.00097 2.20151 A29 1.86721 0.00000 0.00000 0.00037 0.00037 1.86758 A30 2.10247 0.00004 0.00000 0.00028 0.00028 2.10275 A31 1.87520 0.00002 0.00000 0.00028 0.00028 1.87549 A32 1.92163 -0.00006 0.00000 -0.00082 -0.00082 1.92081 A33 1.98139 0.00010 0.00000 0.00137 0.00137 1.98275 A34 1.85815 0.00001 0.00000 -0.00049 -0.00049 1.85765 A35 1.90459 -0.00009 0.00000 -0.00103 -0.00103 1.90355 A36 1.91827 0.00001 0.00000 0.00056 0.00056 1.91884 A37 1.98212 -0.00006 0.00000 -0.00060 -0.00061 1.98151 A38 1.92153 -0.00001 0.00000 -0.00003 -0.00002 1.92151 A39 1.87535 0.00006 0.00000 0.00022 0.00023 1.87558 A40 1.91858 0.00003 0.00000 0.00056 0.00056 1.91914 A41 1.90421 -0.00002 0.00000 -0.00042 -0.00042 1.90379 A42 1.85732 0.00000 0.00000 0.00031 0.00031 1.85763 A43 2.35162 0.00004 0.00000 0.00061 0.00061 2.35223 A44 1.90305 -0.00005 0.00000 -0.00051 -0.00051 1.90253 A45 2.02847 0.00001 0.00000 -0.00009 -0.00009 2.02838 A46 2.35267 -0.00006 0.00000 -0.00082 -0.00082 2.35184 A47 1.90243 0.00005 0.00000 0.00030 0.00030 1.90273 A48 2.02806 0.00001 0.00000 0.00051 0.00051 2.02858 A49 1.88415 0.00005 0.00000 0.00032 0.00032 1.88447 D1 0.00018 -0.00002 0.00000 -0.00077 -0.00077 -0.00059 D2 -2.97200 -0.00003 0.00000 -0.00128 -0.00128 -2.97328 D3 2.97133 0.00003 0.00000 0.00013 0.00013 2.97147 D4 -0.00084 0.00002 0.00000 -0.00038 -0.00038 -0.00122 D5 0.01770 0.00001 0.00000 -0.00060 -0.00060 0.01709 D6 1.82097 0.00005 0.00000 0.00022 0.00022 1.82118 D7 -2.72254 -0.00005 0.00000 -0.00171 -0.00171 -2.72425 D8 -2.95275 -0.00004 0.00000 -0.00149 -0.00149 -2.95424 D9 -1.14948 0.00000 0.00000 -0.00067 -0.00067 -1.15015 D10 0.59020 -0.00010 0.00000 -0.00260 -0.00260 0.58761 D11 2.95479 -0.00003 0.00000 -0.00092 -0.00092 2.95386 D12 1.14940 -0.00001 0.00000 0.00015 0.00015 1.14955 D13 -0.58793 0.00003 0.00000 -0.00019 -0.00019 -0.58811 D14 -0.01672 -0.00004 0.00000 -0.00134 -0.00134 -0.01806 D15 -1.82211 -0.00002 0.00000 -0.00026 -0.00026 -1.82237 D16 2.72375 0.00002 0.00000 -0.00060 -0.00060 2.72315 D17 1.00652 0.00001 0.00000 0.00268 0.00268 1.00919 D18 -3.04699 -0.00004 0.00000 0.00108 0.00108 -3.04590 D19 -0.93988 -0.00002 0.00000 0.00113 0.00113 -0.93875 D20 3.12875 0.00006 0.00000 0.00432 0.00432 3.13307 D21 -0.92475 0.00001 0.00000 0.00272 0.00272 -0.92203 D22 1.18236 0.00003 0.00000 0.00277 0.00277 1.18513 D23 -1.10434 0.00001 0.00000 0.00292 0.00292 -1.10142 D24 1.12534 -0.00003 0.00000 0.00133 0.00133 1.12667 D25 -3.05074 -0.00001 0.00000 0.00137 0.00137 -3.04937 D26 1.54269 0.00004 0.00000 0.00507 0.00507 1.54777 D27 -2.72374 0.00003 0.00000 0.00421 0.00421 -2.71953 D28 -0.56481 0.00007 0.00000 0.00532 0.00532 -0.55949 D29 -1.21156 -0.00004 0.00000 0.00332 0.00333 -1.20824 D30 0.80519 -0.00005 0.00000 0.00247 0.00247 0.80766 D31 2.96412 -0.00001 0.00000 0.00357 0.00357 2.96769 D32 -2.98212 -0.00003 0.00000 0.00269 0.00269 -2.97943 D33 -0.96537 -0.00004 0.00000 0.00183 0.00183 -0.96354 D34 1.19356 0.00000 0.00000 0.00293 0.00293 1.19649 D35 3.05248 0.00000 0.00000 0.00241 0.00241 3.05489 D36 -1.00103 -0.00003 0.00000 0.00220 0.00220 -0.99883 D37 0.94534 -0.00006 0.00000 0.00192 0.00192 0.94726 D38 0.92921 0.00001 0.00000 0.00219 0.00219 0.93139 D39 -3.12430 -0.00002 0.00000 0.00198 0.00198 -3.12233 D40 -1.17793 -0.00005 0.00000 0.00169 0.00169 -1.17624 D41 -1.12008 0.00002 0.00000 0.00220 0.00220 -1.11788 D42 1.10960 -0.00001 0.00000 0.00199 0.00199 1.11158 D43 3.05597 -0.00003 0.00000 0.00171 0.00170 3.05767 D44 0.56202 -0.00003 0.00000 0.00311 0.00311 0.56512 D45 2.72181 -0.00004 0.00000 0.00338 0.00338 2.72519 D46 -1.54558 -0.00001 0.00000 0.00386 0.00386 -1.54172 D47 -2.96644 0.00003 0.00000 0.00396 0.00395 -2.96249 D48 -0.80665 0.00002 0.00000 0.00423 0.00423 -0.80242 D49 1.20915 0.00005 0.00000 0.00471 0.00471 1.21386 D50 -1.19573 0.00003 0.00000 0.00369 0.00368 -1.19204 D51 0.96406 0.00002 0.00000 0.00396 0.00396 0.96802 D52 2.97986 0.00005 0.00000 0.00444 0.00444 2.98430 D53 -0.00307 0.00004 0.00000 -0.00273 -0.00273 -0.00581 D54 -1.77683 0.00010 0.00000 -0.00041 -0.00041 -1.77724 D55 1.85905 0.00007 0.00000 0.00010 0.00010 1.85915 D56 1.77207 -0.00004 0.00000 -0.00494 -0.00494 1.76713 D57 -0.00169 0.00002 0.00000 -0.00261 -0.00261 -0.00430 D58 -2.64900 -0.00001 0.00000 -0.00210 -0.00210 -2.65110 D59 -1.86263 -0.00002 0.00000 -0.00339 -0.00339 -1.86602 D60 2.64680 0.00004 0.00000 -0.00107 -0.00107 2.64573 D61 -0.00051 0.00001 0.00000 -0.00056 -0.00056 -0.00106 D62 1.20324 0.00001 0.00000 0.00078 0.00078 1.20402 D63 -1.94769 0.00000 0.00000 -0.00005 -0.00004 -1.94774 D64 -0.44330 0.00001 0.00000 0.00181 0.00181 -0.44149 D65 2.68895 -0.00001 0.00000 0.00098 0.00098 2.68994 D66 -3.12551 0.00001 0.00000 0.00043 0.00043 -3.12508 D67 0.00674 -0.00001 0.00000 -0.00040 -0.00040 0.00634 D68 -1.20538 0.00009 0.00000 0.00503 0.00503 -1.20035 D69 1.94777 0.00008 0.00000 0.00341 0.00341 1.95118 D70 3.12415 0.00000 0.00000 0.00296 0.00296 3.12711 D71 -0.00589 -0.00001 0.00000 0.00135 0.00135 -0.00454 D72 0.44280 0.00000 0.00000 0.00387 0.00387 0.44667 D73 -2.68723 -0.00001 0.00000 0.00225 0.00225 -2.68498 D74 0.00140 -0.00002 0.00000 -0.00526 -0.00526 -0.00386 D75 -2.16000 0.00001 0.00000 -0.00521 -0.00521 -2.16521 D76 2.09268 0.00000 0.00000 -0.00566 -0.00566 2.08702 D77 -2.08948 -0.00005 0.00000 -0.00578 -0.00578 -2.09526 D78 2.03231 -0.00001 0.00000 -0.00574 -0.00574 2.02657 D79 0.00180 -0.00002 0.00000 -0.00618 -0.00618 -0.00438 D80 2.16216 -0.00002 0.00000 -0.00491 -0.00491 2.15725 D81 0.00076 0.00001 0.00000 -0.00486 -0.00486 -0.00410 D82 -2.02975 0.00000 0.00000 -0.00531 -0.00531 -2.03506 D83 0.01011 0.00000 0.00000 -0.00159 -0.00159 0.00852 D84 -3.12233 -0.00001 0.00000 -0.00288 -0.00288 -3.12521 D85 -0.01043 0.00001 0.00000 0.00124 0.00124 -0.00919 D86 3.12378 -0.00001 0.00000 0.00058 0.00058 3.12436 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.010965 0.001800 NO RMS Displacement 0.002629 0.001200 NO Predicted change in Energy=-2.594780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188619 0.904586 1.113825 2 1 0 -3.086484 0.695029 0.512723 3 6 0 -1.748451 2.219159 1.290055 4 1 0 -2.296194 3.054834 0.828484 5 6 0 -1.357839 -0.130252 1.537388 6 1 0 -1.587589 -1.171467 1.257488 7 6 0 -0.503736 2.423644 1.880926 8 1 0 -0.049311 3.427967 1.874495 9 6 0 0.678606 1.546103 0.296396 10 1 0 1.579150 1.854622 0.833202 11 6 0 0.231052 0.223206 0.114329 12 1 0 0.724282 -0.680408 0.481554 13 6 0 -0.494858 0.053594 2.738758 14 1 0 -1.096379 -0.259238 3.637878 15 1 0 0.386462 -0.639789 2.689355 16 6 0 -0.017966 1.486632 2.933412 17 1 0 1.102885 1.513586 2.986212 18 1 0 -0.392870 1.867931 3.924500 19 6 0 -0.544687 0.196929 -1.156522 20 6 0 0.180816 2.337432 -0.862712 21 8 0 0.282090 3.501595 -1.215470 22 8 0 -1.131882 -0.667226 -1.787491 23 8 0 -0.558330 1.491386 -1.712645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100636 0.000000 3 C 1.397464 2.171992 0.000000 4 H 2.171763 2.508574 1.100647 0.000000 5 C 1.393016 2.172381 2.394469 3.395265 0.000000 6 H 2.166073 2.507024 3.394596 4.306714 1.102387 7 C 2.394747 3.395685 1.392932 2.172313 2.714755 8 H 3.394512 4.306715 2.165610 2.506362 3.806155 9 C 3.049707 3.866139 2.707576 3.377695 2.915019 10 H 3.895818 4.818247 3.378539 4.056947 3.614071 11 C 2.705195 3.374519 3.047062 3.862008 2.162083 12 H 3.375939 4.051510 3.895582 4.816187 2.398475 13 C 2.496683 3.476090 2.891351 3.987656 1.490579 14 H 2.986356 3.825929 3.475618 4.507252 2.120626 15 H 3.390934 4.310548 3.832685 4.930489 2.151567 16 C 2.891610 3.987753 2.496356 3.475673 2.521598 17 H 3.835454 4.933456 3.391887 4.311029 3.294913 18 H 3.471692 4.502386 2.983498 3.823178 3.259173 19 C 2.890980 3.081430 3.394731 3.895593 2.832916 20 C 3.402053 3.906988 2.893175 3.083891 3.770597 21 O 4.274865 4.712829 3.470648 3.320376 4.843337 22 O 3.464812 3.311675 4.264114 4.696028 3.375533 23 O 3.315284 3.460926 3.310928 3.452807 3.719092 6 7 8 9 10 6 H 0.000000 7 C 3.806341 0.000000 8 H 4.888946 1.102365 0.000000 9 C 3.666677 2.163041 2.561577 0.000000 10 H 4.400621 2.399984 2.492306 1.092851 0.000000 11 C 2.561129 2.915939 3.667054 1.408371 2.235098 12 H 2.487561 3.619586 4.406526 2.234663 2.698301 13 C 2.211107 2.520534 3.511675 3.093499 3.343105 14 H 2.596093 3.261282 4.219166 4.192294 4.415095 15 H 2.495957 3.290992 4.171395 3.254185 3.330149 16 C 3.512538 1.490533 2.211577 2.728114 2.664034 17 H 4.175720 2.151997 2.495662 2.723267 2.231274 18 H 4.216426 2.120684 2.598897 3.796680 3.666765 19 C 2.964388 3.766434 4.457810 2.329739 3.349273 20 C 4.464849 2.829061 2.955423 1.489136 2.250459 21 O 5.607917 3.371523 3.108558 2.503381 2.931202 22 O 3.119909 4.837906 5.599349 3.538259 4.536237 23 O 4.119691 3.712929 4.108165 2.359926 3.343965 11 12 13 14 15 11 C 0.000000 12 H 1.092999 0.000000 13 C 2.728249 2.668338 0.000000 14 H 3.796080 3.668047 1.126103 0.000000 15 H 2.720234 2.233866 1.122472 1.800926 0.000000 16 C 3.099271 3.355384 1.522798 2.169634 2.178254 17 H 3.266938 3.351157 2.178438 2.899023 2.288756 18 H 4.196642 4.426730 2.169840 2.258745 2.902000 19 C 1.489135 2.250177 3.898235 4.847548 4.044491 20 C 2.329610 3.348098 4.317758 5.350629 4.639322 21 O 3.538192 4.534818 5.303611 6.292776 5.692944 22 O 2.503473 2.931567 4.627345 5.440804 4.727396 23 O 2.359924 3.343097 4.678277 5.655288 4.981179 16 17 18 19 20 16 C 0.000000 17 H 1.122417 0.000000 18 H 1.126143 1.800896 0.000000 19 C 4.320686 4.648690 5.350895 0.000000 20 C 3.895373 4.042666 4.844269 2.279129 0.000000 21 O 4.622049 4.720171 5.435414 3.407030 1.220644 22 O 5.307244 5.704241 6.292854 1.220526 3.406811 23 O 4.677378 4.983913 5.652130 1.408928 1.408729 21 22 23 21 O 0.000000 22 O 4.439098 0.000000 23 O 2.234822 2.234764 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 0.847789 -0.705587 1.433147 2 1 0 0.351985 -1.265665 2.240544 3 6 0 0.844332 0.691862 1.438527 4 1 0 0.345181 1.242881 2.250098 5 6 0 1.306159 -1.358430 0.291138 6 1 0 1.159671 -2.445498 0.181223 7 6 0 1.300686 1.356296 0.302513 8 1 0 1.148136 2.443391 0.201711 9 6 0 -0.277130 0.704599 -1.025845 10 1 0 0.144206 1.350194 -1.800447 11 6 0 -0.277931 -0.703771 -1.026696 12 1 0 0.139700 -1.348100 -1.804560 13 6 0 2.402314 -0.756329 -0.519877 14 1 0 3.378082 -1.125905 -0.096321 15 1 0 2.351428 -1.133282 -1.575936 16 6 0 2.401317 0.766445 -0.511353 17 1 0 2.354262 1.155437 -1.563157 18 1 0 3.374683 1.132774 -0.079427 19 6 0 -1.467218 -1.139055 -0.243340 20 6 0 -1.466812 1.140075 -0.243193 21 8 0 -1.949063 2.220258 0.057821 22 8 0 -1.949571 -2.218841 0.058460 23 8 0 -2.154914 0.000726 0.218238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578573 0.8581323 0.6509540 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 468.6264082099 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000781 0.000036 -0.000258 Ang= -0.09 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) = -0.515035492330E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000122024 0.000107653 -0.000034024 2 1 0.000003678 0.000004122 0.000017679 3 6 -0.000112111 -0.000109583 -0.000065566 4 1 0.000009111 0.000005904 0.000011987 5 6 -0.000081154 0.000087558 0.000125563 6 1 -0.000021094 0.000045479 -0.000052859 7 6 -0.000045703 0.000045149 0.000132579 8 1 0.000019227 -0.000011039 -0.000025818 9 6 -0.000071585 0.000060302 -0.000040165 10 1 0.000032120 -0.000035292 0.000009914 11 6 0.000248013 -0.000169511 0.000136129 12 1 -0.000029357 0.000011626 0.000042776 13 6 0.000060041 -0.000192756 0.000029765 14 1 -0.000018822 -0.000017368 0.000001857 15 1 0.000005394 0.000003108 0.000008721 16 6 -0.000001823 0.000061515 -0.000071353 17 1 -0.000001387 -0.000009184 -0.000007346 18 1 0.000002521 0.000015062 -0.000016894 19 6 -0.000038143 0.000018218 -0.000027293 20 6 0.000089517 0.000253966 0.000046434 21 8 -0.000020730 -0.000103741 0.000018502 22 8 -0.000013960 -0.000054587 -0.000043122 23 8 -0.000135778 -0.000016601 -0.000197466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253966 RMS 0.000080135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178995 RMS 0.000033863 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 47 48 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04909 0.00021 0.00465 0.00765 0.00824 Eigenvalues --- 0.01084 0.01534 0.01688 0.02053 0.02179 Eigenvalues --- 0.02643 0.02782 0.03018 0.03236 0.03585 Eigenvalues --- 0.03645 0.03752 0.03827 0.04010 0.04114 Eigenvalues --- 0.04279 0.04593 0.05651 0.05908 0.06206 Eigenvalues --- 0.06333 0.06442 0.06938 0.07279 0.08416 Eigenvalues --- 0.08732 0.09648 0.09903 0.10037 0.10770 Eigenvalues --- 0.12536 0.13264 0.14222 0.16032 0.22701 Eigenvalues --- 0.27830 0.28501 0.31975 0.33902 0.34485 Eigenvalues --- 0.35157 0.38999 0.39379 0.39694 0.39823 Eigenvalues --- 0.39989 0.40287 0.40737 0.40789 0.42553 Eigenvalues --- 0.43970 0.44900 0.45307 0.48332 0.59964 Eigenvalues --- 0.63805 0.94507 0.96272 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D13 1 0.60923 0.47873 0.15291 -0.13215 0.13188 D73 D10 D7 D58 D16 1 -0.13045 -0.12560 -0.12403 -0.12401 0.12284 RFO step: Lambda0=4.514818519D-08 Lambda=-1.80858313D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268663 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 -0.00001 0.00000 0.00001 0.00001 2.07991 R2 2.64082 -0.00012 0.00000 -0.00024 -0.00024 2.64058 R3 2.63242 0.00000 0.00000 0.00008 0.00008 2.63250 R4 2.07992 -0.00001 0.00000 -0.00001 -0.00001 2.07991 R5 2.63226 0.00003 0.00000 0.00015 0.00015 2.63241 R6 2.08321 -0.00003 0.00000 -0.00005 -0.00005 2.08316 R7 4.08575 0.00004 0.00000 0.00063 0.00063 4.08637 R8 2.81679 0.00000 0.00000 -0.00017 -0.00017 2.81662 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08316 R10 4.08755 0.00003 0.00000 -0.00073 -0.00073 4.08682 R11 2.81670 -0.00002 0.00000 -0.00005 -0.00005 2.81665 R12 2.06519 0.00002 0.00000 0.00012 0.00012 2.06531 R13 2.66144 0.00005 0.00000 0.00006 0.00006 2.66150 R14 2.81406 0.00010 0.00000 0.00017 0.00017 2.81423 R15 2.06547 -0.00001 0.00000 -0.00008 -0.00008 2.06539 R16 2.81406 0.00016 0.00000 0.00008 0.00008 2.81413 R17 2.12803 0.00002 0.00000 0.00000 0.00000 2.12802 R18 2.12117 0.00000 0.00000 -0.00003 -0.00003 2.12114 R19 2.87767 0.00008 0.00000 0.00021 0.00021 2.87788 R20 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R21 2.12810 -0.00001 0.00000 0.00000 0.00000 2.12810 R22 2.30646 0.00007 0.00000 0.00005 0.00005 2.30651 R23 2.66249 0.00008 0.00000 0.00006 0.00006 2.66255 R24 2.30668 -0.00011 0.00000 -0.00010 -0.00010 2.30658 R25 2.66211 0.00018 0.00000 0.00028 0.00028 2.66239 A1 2.10009 -0.00003 0.00000 0.00003 0.00003 2.10012 A2 2.10730 -0.00002 0.00000 -0.00007 -0.00007 2.10723 A3 2.06306 0.00005 0.00000 0.00005 0.00005 2.06310 A4 2.09970 0.00003 0.00000 0.00026 0.00026 2.09996 A5 2.06354 -0.00003 0.00000 -0.00024 -0.00024 2.06331 A6 2.10730 0.00000 0.00000 -0.00006 -0.00006 2.10724 A7 2.09458 -0.00002 0.00000 -0.00064 -0.00064 2.09393 A8 1.68777 -0.00001 0.00000 0.00112 0.00112 1.68889 A9 2.09292 0.00004 0.00000 -0.00021 -0.00021 2.09271 A10 1.71171 -0.00002 0.00000 -0.00045 -0.00045 1.71127 A11 2.02840 -0.00001 0.00000 0.00066 0.00066 2.02905 A12 1.65575 0.00002 0.00000 -0.00018 -0.00019 1.65556 A13 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 A14 1.68922 0.00000 0.00000 -0.00015 -0.00015 1.68907 A15 2.09263 0.00000 0.00000 0.00015 0.00015 2.09278 A16 1.71127 -0.00002 0.00000 -0.00003 -0.00003 1.71124 A17 2.02919 0.00000 0.00000 -0.00018 -0.00018 2.02901 A18 1.65498 -0.00001 0.00000 0.00030 0.00030 1.65528 A19 1.54686 0.00001 0.00000 -0.00018 -0.00018 1.54668 A20 1.87766 -0.00001 0.00000 -0.00014 -0.00014 1.87752 A21 1.74354 -0.00001 0.00000 0.00124 0.00124 1.74478 A22 2.20252 -0.00003 0.00000 -0.00012 -0.00012 2.20240 A23 2.10340 0.00000 0.00000 -0.00031 -0.00031 2.10308 A24 1.86743 0.00003 0.00000 0.00002 0.00002 1.86745 A25 1.87759 -0.00002 0.00000 0.00000 0.00000 1.87759 A26 1.54613 0.00000 0.00000 0.00067 0.00067 1.54680 A27 1.74771 0.00001 0.00000 -0.00193 -0.00192 1.74579 A28 2.20151 0.00004 0.00000 0.00017 0.00017 2.20168 A29 1.86758 -0.00003 0.00000 -0.00003 -0.00003 1.86755 A30 2.10275 0.00001 0.00000 0.00040 0.00040 2.10315 A31 1.87549 0.00001 0.00000 -0.00005 -0.00005 1.87544 A32 1.92081 0.00004 0.00000 0.00039 0.00039 1.92120 A33 1.98275 -0.00009 0.00000 -0.00060 -0.00060 1.98215 A34 1.85765 -0.00002 0.00000 0.00008 0.00008 1.85773 A35 1.90355 0.00003 0.00000 0.00032 0.00032 1.90387 A36 1.91884 0.00003 0.00000 -0.00009 -0.00009 1.91875 A37 1.98151 0.00005 0.00000 0.00033 0.00033 1.98184 A38 1.92151 -0.00001 0.00000 -0.00016 -0.00016 1.92135 A39 1.87558 -0.00003 0.00000 -0.00005 -0.00005 1.87553 A40 1.91914 -0.00002 0.00000 -0.00017 -0.00017 1.91897 A41 1.90379 0.00000 0.00000 0.00006 0.00006 1.90385 A42 1.85763 0.00001 0.00000 -0.00003 -0.00003 1.85760 A43 2.35223 -0.00003 0.00000 -0.00012 -0.00012 2.35212 A44 1.90253 0.00005 0.00000 0.00011 0.00011 1.90265 A45 2.02838 -0.00002 0.00000 0.00000 0.00000 2.02838 A46 2.35184 0.00001 0.00000 0.00015 0.00015 2.35199 A47 1.90273 0.00001 0.00000 -0.00002 -0.00002 1.90271 A48 2.02858 -0.00003 0.00000 -0.00013 -0.00013 2.02845 A49 1.88447 -0.00006 0.00000 -0.00010 -0.00010 1.88437 D1 -0.00059 0.00000 0.00000 0.00024 0.00024 -0.00035 D2 -2.97328 0.00000 0.00000 0.00048 0.00048 -2.97280 D3 2.97147 0.00002 0.00000 0.00032 0.00032 2.97178 D4 -0.00122 0.00002 0.00000 0.00055 0.00055 -0.00067 D5 0.01709 0.00003 0.00000 0.00075 0.00075 0.01785 D6 1.82118 -0.00001 0.00000 0.00075 0.00075 1.82194 D7 -2.72425 0.00001 0.00000 0.00117 0.00117 -2.72308 D8 -2.95424 0.00001 0.00000 0.00067 0.00067 -2.95357 D9 -1.15015 -0.00003 0.00000 0.00067 0.00067 -1.14948 D10 0.58761 -0.00001 0.00000 0.00108 0.00108 0.58869 D11 2.95386 -0.00001 0.00000 0.00018 0.00018 2.95404 D12 1.14955 0.00001 0.00000 0.00032 0.00031 1.14986 D13 -0.58811 0.00001 0.00000 0.00002 0.00002 -0.58809 D14 -0.01806 -0.00001 0.00000 0.00038 0.00038 -0.01767 D15 -1.82237 0.00000 0.00000 0.00052 0.00052 -1.82185 D16 2.72315 0.00001 0.00000 0.00023 0.00023 2.72338 D17 1.00919 -0.00003 0.00000 -0.00410 -0.00410 1.00510 D18 -3.04590 0.00000 0.00000 -0.00366 -0.00366 -3.04956 D19 -0.93875 0.00001 0.00000 -0.00327 -0.00327 -0.94202 D20 3.13307 -0.00006 0.00000 -0.00460 -0.00460 3.12847 D21 -0.92203 -0.00003 0.00000 -0.00416 -0.00416 -0.92619 D22 1.18513 -0.00002 0.00000 -0.00377 -0.00377 1.18135 D23 -1.10142 -0.00007 0.00000 -0.00403 -0.00403 -1.10546 D24 1.12667 -0.00004 0.00000 -0.00360 -0.00360 1.12307 D25 -3.04937 -0.00003 0.00000 -0.00321 -0.00321 -3.05258 D26 1.54777 0.00001 0.00000 -0.00296 -0.00296 1.54480 D27 -2.71953 0.00002 0.00000 -0.00270 -0.00270 -2.72223 D28 -0.55949 0.00002 0.00000 -0.00295 -0.00295 -0.56244 D29 -1.20824 -0.00001 0.00000 -0.00229 -0.00229 -1.21052 D30 0.80766 0.00000 0.00000 -0.00202 -0.00202 0.80564 D31 2.96769 0.00001 0.00000 -0.00227 -0.00227 2.96542 D32 -2.97943 0.00001 0.00000 -0.00181 -0.00181 -2.98124 D33 -0.96354 0.00002 0.00000 -0.00154 -0.00154 -0.96508 D34 1.19649 0.00002 0.00000 -0.00179 -0.00179 1.19470 D35 3.05489 0.00001 0.00000 -0.00370 -0.00370 3.05119 D36 -0.99883 -0.00002 0.00000 -0.00393 -0.00393 -1.00276 D37 0.94726 0.00001 0.00000 -0.00344 -0.00344 0.94382 D38 0.93139 0.00001 0.00000 -0.00365 -0.00365 0.92775 D39 -3.12233 -0.00002 0.00000 -0.00387 -0.00387 -3.12620 D40 -1.17624 0.00001 0.00000 -0.00339 -0.00339 -1.17962 D41 -1.11788 0.00001 0.00000 -0.00351 -0.00352 -1.12140 D42 1.11158 -0.00002 0.00000 -0.00374 -0.00374 1.10784 D43 3.05767 0.00001 0.00000 -0.00325 -0.00326 3.05442 D44 0.56512 -0.00002 0.00000 -0.00196 -0.00196 0.56317 D45 2.72519 -0.00001 0.00000 -0.00206 -0.00206 2.72312 D46 -1.54172 -0.00002 0.00000 -0.00221 -0.00221 -1.54393 D47 -2.96249 0.00001 0.00000 -0.00207 -0.00207 -2.96456 D48 -0.80242 0.00001 0.00000 -0.00218 -0.00218 -0.80460 D49 1.21386 0.00000 0.00000 -0.00233 -0.00233 1.21153 D50 -1.19204 -0.00002 0.00000 -0.00199 -0.00199 -1.19403 D51 0.96802 -0.00001 0.00000 -0.00210 -0.00209 0.96593 D52 2.98430 -0.00002 0.00000 -0.00224 -0.00224 2.98206 D53 -0.00581 0.00001 0.00000 0.00447 0.00447 -0.00134 D54 -1.77724 0.00001 0.00000 0.00350 0.00350 -1.77374 D55 1.85915 0.00000 0.00000 0.00228 0.00228 1.86143 D56 1.76713 0.00001 0.00000 0.00406 0.00406 1.77119 D57 -0.00430 0.00001 0.00000 0.00309 0.00309 -0.00121 D58 -2.65110 -0.00001 0.00000 0.00187 0.00187 -2.64923 D59 -1.86602 0.00001 0.00000 0.00312 0.00312 -1.86290 D60 2.64573 0.00001 0.00000 0.00215 0.00215 2.64788 D61 -0.00106 0.00000 0.00000 0.00093 0.00093 -0.00013 D62 1.20402 0.00000 0.00000 -0.00078 -0.00077 1.20325 D63 -1.94774 0.00000 0.00000 -0.00080 -0.00080 -1.94853 D64 -0.44149 -0.00001 0.00000 -0.00124 -0.00124 -0.44273 D65 2.68994 -0.00001 0.00000 -0.00126 -0.00126 2.68868 D66 -3.12508 0.00000 0.00000 -0.00042 -0.00042 -3.12551 D67 0.00634 0.00000 0.00000 -0.00045 -0.00045 0.00590 D68 -1.20035 -0.00003 0.00000 -0.00225 -0.00226 -1.20261 D69 1.95118 -0.00003 0.00000 -0.00192 -0.00192 1.94926 D70 3.12711 0.00001 0.00000 -0.00147 -0.00147 3.12564 D71 -0.00454 0.00000 0.00000 -0.00113 -0.00113 -0.00568 D72 0.44667 -0.00002 0.00000 -0.00254 -0.00254 0.44414 D73 -2.68498 -0.00002 0.00000 -0.00220 -0.00220 -2.68718 D74 -0.00386 0.00000 0.00000 0.00321 0.00321 -0.00064 D75 -2.16521 -0.00001 0.00000 0.00331 0.00331 -2.16190 D76 2.08702 -0.00001 0.00000 0.00341 0.00341 2.09043 D77 -2.09526 0.00003 0.00000 0.00345 0.00345 -2.09181 D78 2.02657 0.00001 0.00000 0.00355 0.00355 2.03012 D79 -0.00438 0.00001 0.00000 0.00364 0.00364 -0.00074 D80 2.15725 0.00001 0.00000 0.00322 0.00322 2.16047 D81 -0.00410 0.00000 0.00000 0.00332 0.00332 -0.00078 D82 -2.03506 -0.00001 0.00000 0.00342 0.00342 -2.03164 D83 0.00852 0.00000 0.00000 0.00085 0.00085 0.00937 D84 -3.12521 -0.00001 0.00000 0.00112 0.00112 -3.12409 D85 -0.00919 0.00000 0.00000 -0.00027 -0.00027 -0.00945 D86 3.12436 0.00000 0.00000 -0.00028 -0.00028 3.12408 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011709 0.001800 NO RMS Displacement 0.002687 0.001200 NO Predicted change in Energy=-8.819840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188526 0.906466 1.113430 2 1 0 -3.086373 0.697916 0.511945 3 6 0 -1.747869 2.220536 1.291166 4 1 0 -2.295113 3.057149 0.830722 5 6 0 -1.358320 -0.129264 1.536076 6 1 0 -1.588717 -1.169749 1.254103 7 6 0 -0.502806 2.423509 1.882012 8 1 0 -0.047884 3.427613 1.876960 9 6 0 0.678154 1.548124 0.295789 10 1 0 1.579002 1.858919 0.830894 11 6 0 0.233214 0.224076 0.115438 12 1 0 0.727489 -0.678081 0.484705 13 6 0 -0.496739 0.052644 2.738633 14 1 0 -1.100396 -0.258626 3.636860 15 1 0 0.383254 -0.642512 2.690879 16 6 0 -0.017107 1.484911 2.933082 17 1 0 1.103888 1.509797 2.983911 18 1 0 -0.389532 1.866428 3.925022 19 6 0 -0.542413 0.194629 -1.155459 20 6 0 0.177741 2.337298 -0.863773 21 8 0 0.275893 3.501311 -1.217723 22 8 0 -1.126780 -0.671862 -1.785905 23 8 0 -0.559911 1.488626 -1.712630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100639 0.000000 3 C 1.397335 2.171900 0.000000 4 H 2.171801 2.508723 1.100640 0.000000 5 C 1.393058 2.172381 2.394429 3.395340 0.000000 6 H 2.165694 2.506381 3.394221 4.306381 1.102361 7 C 2.394533 3.395523 1.393011 2.172344 2.714448 8 H 3.394334 4.306615 2.165673 2.506371 3.805893 9 C 3.049281 3.865391 2.707121 3.376926 2.915334 10 H 3.896313 4.818234 3.377971 4.055185 3.616354 11 C 2.706745 3.376596 3.048422 3.863984 2.162416 12 H 3.377755 4.054585 3.896121 4.817447 2.399413 13 C 2.496486 3.475733 2.891408 3.987647 1.490488 14 H 2.984823 3.824157 3.473866 4.505123 2.120508 15 H 3.391421 4.310779 3.833787 4.931666 2.151761 16 C 2.891503 3.987688 2.496511 3.475797 2.521119 17 H 3.834410 4.932348 3.391615 4.310885 3.293208 18 H 3.473176 4.504161 2.984571 3.824101 3.260122 19 C 2.892103 3.083062 3.397558 3.900115 2.831073 20 C 3.399386 3.903154 2.892295 3.082938 3.768645 21 O 4.270931 4.706975 3.468505 3.317149 4.840986 22 O 3.467646 3.316084 4.268499 4.702900 3.373957 23 O 3.313293 3.457885 3.312059 3.455406 3.716063 6 7 8 9 10 6 H 0.000000 7 C 3.805914 0.000000 8 H 4.888544 1.102363 0.000000 9 C 3.666593 2.162653 2.561194 0.000000 10 H 4.402996 2.399486 2.490344 1.092913 0.000000 11 C 2.561003 2.915478 3.666692 1.408404 2.235114 12 H 2.489683 3.617451 4.404124 2.234751 2.698387 13 C 2.211445 2.520880 3.512032 3.095855 3.348253 14 H 2.597333 3.260438 4.218221 4.194084 4.420024 15 H 2.496192 3.292393 4.173040 3.259188 3.338639 16 C 3.512285 1.490509 2.211432 2.728131 2.665828 17 H 4.174006 2.151864 2.495984 2.721896 2.232286 18 H 4.217846 2.120627 2.597803 3.796393 3.667261 19 C 2.960113 3.767719 4.460080 2.329776 3.349009 20 C 4.461519 2.830179 2.958262 1.489226 2.250395 21 O 5.604061 3.372890 3.112447 2.503492 2.931276 22 O 3.114952 4.839864 5.602348 3.538301 4.535830 23 O 4.114232 3.714663 4.111813 2.360105 3.343888 11 12 13 14 15 11 C 0.000000 12 H 1.092957 0.000000 13 C 2.728254 2.666999 0.000000 14 H 3.796305 3.667859 1.126101 0.000000 15 H 2.721467 2.233152 1.122457 1.800963 0.000000 16 C 3.097012 3.350747 1.522907 2.169963 2.178275 17 H 3.261793 3.342831 2.178409 2.900437 2.288584 18 H 4.195004 4.422447 2.169982 2.259252 2.900877 19 C 1.489176 2.250425 3.896948 4.845938 4.043759 20 C 2.329729 3.348601 4.318784 5.350529 4.642958 21 O 3.538278 4.535364 5.304999 6.292717 5.697365 22 O 2.503476 2.931557 4.625290 5.438552 4.724687 23 O 2.360078 3.343696 4.677583 5.653500 4.982189 16 17 18 19 20 16 C 0.000000 17 H 1.122423 0.000000 18 H 1.126144 1.800883 0.000000 19 C 4.319369 4.644821 5.350661 0.000000 20 C 3.896234 4.043165 4.845211 2.279195 0.000000 21 O 4.623949 4.722862 5.437229 3.407000 1.220591 22 O 5.305835 5.699708 6.292943 1.220555 3.406926 23 O 4.677317 4.982588 5.652865 1.408962 1.408876 21 22 23 21 O 0.000000 22 O 4.439111 0.000000 23 O 2.234817 2.234820 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 0.846721 -0.700194 1.435503 2 1 0 0.350077 -1.256919 2.244705 3 6 0 0.845730 0.697141 1.436543 4 1 0 0.347964 1.251803 2.246473 5 6 0 1.303830 -1.357465 0.295479 6 1 0 1.154513 -2.444498 0.189350 7 6 0 1.302599 1.356982 0.297965 8 1 0 1.152140 2.444043 0.193729 9 6 0 -0.277506 0.704283 -1.026543 10 1 0 0.142290 1.349584 -1.802312 11 6 0 -0.277679 -0.704120 -1.026645 12 1 0 0.141255 -1.348802 -1.803456 13 6 0 2.401867 -0.760348 -0.516507 14 1 0 3.376532 -1.128811 -0.089462 15 1 0 2.352614 -1.141894 -1.570977 16 6 0 2.401562 0.762558 -0.514783 17 1 0 2.352986 1.146688 -1.568310 18 1 0 3.375805 1.130439 -0.086165 19 6 0 -1.466954 -1.139491 -0.243242 20 6 0 -1.466853 1.139704 -0.243181 21 8 0 -1.949243 2.219721 0.057992 22 8 0 -1.949514 -2.219390 0.057939 23 8 0 -2.154503 0.000178 0.218932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577694 0.8581551 0.6510034 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 468.6259850055 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000864 -0.000020 0.000150 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) = -0.515045608055E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 0.000079138 0.000052681 -0.000072946 2 1 0.000004865 0.000004075 0.000011454 3 6 -0.000033421 -0.000052290 -0.000053182 4 1 -0.000001064 0.000003112 0.000016233 5 6 -0.000112771 0.000018924 0.000053084 6 1 0.000014705 0.000000033 -0.000016946 7 6 -0.000046198 0.000047319 0.000082983 8 1 0.000013045 -0.000003263 -0.000027863 9 6 -0.000043223 0.000082606 -0.000009297 10 1 0.000005335 -0.000044107 0.000010694 11 6 0.000072457 -0.000073651 0.000069763 12 1 -0.000020122 0.000009235 0.000022368 13 6 0.000092372 -0.000075260 0.000007250 14 1 -0.000003397 0.000002142 0.000009259 15 1 -0.000007389 -0.000003123 0.000003643 16 6 0.000022623 0.000014989 0.000006446 17 1 0.000005544 -0.000004830 -0.000005837 18 1 -0.000003105 -0.000003965 -0.000016664 19 6 -0.000006749 0.000010176 -0.000029330 20 6 0.000026742 0.000073507 0.000012132 21 8 -0.000005373 -0.000028744 0.000008982 22 8 -0.000013083 -0.000015351 -0.000007163 23 8 -0.000040930 -0.000014215 -0.000075064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112771 RMS 0.000039796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066757 RMS 0.000015277 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 47 48 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04891 0.00054 0.00378 0.00769 0.00805 Eigenvalues --- 0.01084 0.01507 0.01690 0.02028 0.02162 Eigenvalues --- 0.02585 0.02790 0.03009 0.03261 0.03580 Eigenvalues --- 0.03644 0.03749 0.03810 0.04011 0.04183 Eigenvalues --- 0.04269 0.04589 0.05657 0.05868 0.06072 Eigenvalues --- 0.06340 0.06443 0.06915 0.07254 0.08406 Eigenvalues --- 0.08747 0.09656 0.09924 0.10059 0.10588 Eigenvalues --- 0.12546 0.13271 0.14229 0.16052 0.22694 Eigenvalues --- 0.27868 0.28544 0.31976 0.33909 0.34488 Eigenvalues --- 0.35174 0.39004 0.39390 0.39700 0.39823 Eigenvalues --- 0.39993 0.40300 0.40738 0.40789 0.42566 Eigenvalues --- 0.43980 0.44912 0.45314 0.48337 0.59996 Eigenvalues --- 0.63833 0.94512 0.96279 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D73 1 0.60958 0.47923 0.15633 -0.13288 -0.13219 D13 D10 D7 D58 D16 1 0.13043 -0.12799 -0.12507 -0.12102 0.11947 RFO step: Lambda0=2.032517901D-09 Lambda=-5.92632739D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120706 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 -0.00001 0.00000 0.00000 0.00000 2.07990 R2 2.64058 -0.00004 0.00000 -0.00035 -0.00035 2.64023 R3 2.63250 0.00001 0.00000 0.00000 0.00000 2.63249 R4 2.07991 0.00000 0.00000 -0.00004 -0.00004 2.07986 R5 2.63241 0.00002 0.00000 0.00028 0.00028 2.63268 R6 2.08316 0.00000 0.00000 -0.00001 -0.00001 2.08315 R7 4.08637 -0.00002 0.00000 0.00033 0.00033 4.08671 R8 2.81662 0.00004 0.00000 0.00009 0.00009 2.81671 R9 2.08316 0.00000 0.00000 -0.00004 -0.00004 2.08313 R10 4.08682 -0.00001 0.00000 -0.00091 -0.00091 4.08591 R11 2.81665 0.00003 0.00000 0.00000 0.00000 2.81666 R12 2.06531 0.00000 0.00000 0.00008 0.00008 2.06538 R13 2.66150 0.00003 0.00000 0.00026 0.00026 2.66176 R14 2.81423 0.00003 0.00000 -0.00008 -0.00008 2.81415 R15 2.06539 -0.00001 0.00000 -0.00010 -0.00010 2.06528 R16 2.81413 0.00007 0.00000 0.00041 0.00041 2.81455 R17 2.12802 0.00001 0.00000 0.00000 0.00000 2.12802 R18 2.12114 0.00000 0.00000 -0.00003 -0.00003 2.12110 R19 2.87788 0.00003 0.00000 0.00031 0.00031 2.87819 R20 2.12107 0.00001 0.00000 -0.00004 -0.00004 2.12103 R21 2.12810 -0.00001 0.00000 -0.00003 -0.00003 2.12807 R22 2.30651 0.00002 0.00000 0.00006 0.00006 2.30657 R23 2.66255 0.00002 0.00000 0.00000 0.00000 2.66256 R24 2.30658 -0.00003 0.00000 -0.00014 -0.00014 2.30644 R25 2.66239 0.00007 0.00000 0.00053 0.00053 2.66292 A1 2.10012 -0.00001 0.00000 -0.00007 -0.00007 2.10005 A2 2.10723 -0.00001 0.00000 -0.00023 -0.00023 2.10701 A3 2.06310 0.00002 0.00000 0.00042 0.00042 2.06353 A4 2.09996 0.00001 0.00000 0.00040 0.00040 2.10036 A5 2.06331 -0.00001 0.00000 -0.00035 -0.00035 2.06295 A6 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A7 2.09393 0.00000 0.00000 -0.00021 -0.00021 2.09372 A8 1.68889 -0.00002 0.00000 -0.00006 -0.00006 1.68883 A9 2.09271 0.00002 0.00000 0.00074 0.00074 2.09345 A10 1.71127 -0.00001 0.00000 -0.00005 -0.00005 1.71122 A11 2.02905 -0.00001 0.00000 -0.00004 -0.00004 2.02901 A12 1.65556 0.00000 0.00000 -0.00113 -0.00113 1.65444 A13 2.09396 0.00000 0.00000 0.00008 0.00008 2.09404 A14 1.68907 -0.00001 0.00000 0.00010 0.00010 1.68917 A15 2.09278 0.00001 0.00000 -0.00036 -0.00036 2.09241 A16 1.71124 0.00000 0.00000 -0.00086 -0.00086 1.71038 A17 2.02901 0.00000 0.00000 0.00033 0.00033 2.02934 A18 1.65528 -0.00001 0.00000 0.00063 0.00063 1.65591 A19 1.54668 0.00000 0.00000 0.00000 0.00000 1.54668 A20 1.87752 0.00000 0.00000 0.00032 0.00032 1.87784 A21 1.74478 0.00001 0.00000 0.00069 0.00069 1.74548 A22 2.20240 -0.00002 0.00000 -0.00101 -0.00101 2.20138 A23 2.10308 0.00001 0.00000 0.00032 0.00032 2.10340 A24 1.86745 0.00001 0.00000 0.00023 0.00023 1.86768 A25 1.87759 0.00000 0.00000 -0.00036 -0.00036 1.87723 A26 1.54680 -0.00001 0.00000 -0.00023 -0.00023 1.54657 A27 1.74579 0.00001 0.00000 0.00027 0.00027 1.74606 A28 2.20168 0.00001 0.00000 0.00012 0.00012 2.20179 A29 1.86755 -0.00002 0.00000 -0.00031 -0.00031 1.86724 A30 2.10315 0.00000 0.00000 0.00040 0.00040 2.10355 A31 1.87544 0.00001 0.00000 0.00032 0.00032 1.87575 A32 1.92120 0.00001 0.00000 0.00004 0.00004 1.92124 A33 1.98215 -0.00003 0.00000 -0.00044 -0.00044 1.98172 A34 1.85773 -0.00001 0.00000 -0.00007 -0.00007 1.85766 A35 1.90387 0.00000 0.00000 0.00002 0.00002 1.90389 A36 1.91875 0.00002 0.00000 0.00015 0.00015 1.91890 A37 1.98184 0.00001 0.00000 0.00028 0.00028 1.98212 A38 1.92135 0.00000 0.00000 0.00017 0.00017 1.92152 A39 1.87553 -0.00001 0.00000 -0.00049 -0.00049 1.87504 A40 1.91897 0.00000 0.00000 -0.00015 -0.00015 1.91881 A41 1.90385 -0.00001 0.00000 -0.00015 -0.00015 1.90370 A42 1.85760 0.00001 0.00000 0.00035 0.00035 1.85795 A43 2.35212 -0.00001 0.00000 -0.00020 -0.00020 2.35191 A44 1.90265 0.00002 0.00000 0.00027 0.00027 1.90292 A45 2.02838 -0.00001 0.00000 -0.00007 -0.00007 2.02832 A46 2.35199 0.00000 0.00000 0.00017 0.00017 2.35216 A47 1.90271 0.00001 0.00000 0.00001 0.00001 1.90272 A48 2.02845 -0.00001 0.00000 -0.00018 -0.00018 2.02827 A49 1.88437 -0.00002 0.00000 -0.00019 -0.00019 1.88418 D1 -0.00035 0.00000 0.00000 -0.00009 -0.00009 -0.00044 D2 -2.97280 -0.00001 0.00000 -0.00040 -0.00040 -2.97320 D3 2.97178 0.00002 0.00000 0.00069 0.00069 2.97247 D4 -0.00067 0.00001 0.00000 0.00038 0.00038 -0.00029 D5 0.01785 0.00002 0.00000 0.00083 0.00083 0.01867 D6 1.82194 0.00000 0.00000 0.00068 0.00068 1.82262 D7 -2.72308 -0.00001 0.00000 -0.00052 -0.00052 -2.72360 D8 -2.95357 0.00000 0.00000 0.00003 0.00003 -2.95354 D9 -1.14948 -0.00002 0.00000 -0.00012 -0.00012 -1.14959 D10 0.58869 -0.00003 0.00000 -0.00131 -0.00131 0.58737 D11 2.95404 -0.00001 0.00000 -0.00106 -0.00106 2.95298 D12 1.14986 0.00000 0.00000 -0.00012 -0.00012 1.14974 D13 -0.58809 0.00002 0.00000 -0.00084 -0.00084 -0.58894 D14 -0.01767 -0.00002 0.00000 -0.00141 -0.00141 -0.01909 D15 -1.82185 0.00000 0.00000 -0.00047 -0.00048 -1.82233 D16 2.72338 0.00001 0.00000 -0.00119 -0.00119 2.72219 D17 1.00510 -0.00001 0.00000 -0.00054 -0.00054 1.00456 D18 -3.04956 0.00000 0.00000 -0.00058 -0.00058 -3.05014 D19 -0.94202 0.00000 0.00000 -0.00019 -0.00019 -0.94222 D20 3.12847 -0.00001 0.00000 -0.00079 -0.00079 3.12769 D21 -0.92619 0.00000 0.00000 -0.00082 -0.00082 -0.92701 D22 1.18135 0.00000 0.00000 -0.00044 -0.00044 1.18091 D23 -1.10546 -0.00003 0.00000 -0.00107 -0.00107 -1.10652 D24 1.12307 -0.00002 0.00000 -0.00111 -0.00110 1.12197 D25 -3.05258 -0.00002 0.00000 -0.00072 -0.00072 -3.05330 D26 1.54480 0.00001 0.00000 0.00306 0.00306 1.54786 D27 -2.72223 0.00002 0.00000 0.00318 0.00318 -2.71905 D28 -0.56244 0.00003 0.00000 0.00309 0.00309 -0.55936 D29 -1.21052 -0.00001 0.00000 0.00181 0.00181 -1.20871 D30 0.80564 -0.00001 0.00000 0.00193 0.00193 0.80756 D31 2.96542 0.00000 0.00000 0.00184 0.00183 2.96725 D32 -2.98124 0.00000 0.00000 0.00246 0.00246 -2.97878 D33 -0.96508 0.00000 0.00000 0.00258 0.00258 -0.96251 D34 1.19470 0.00001 0.00000 0.00248 0.00248 1.19718 D35 3.05119 0.00001 0.00000 0.00056 0.00056 3.05175 D36 -1.00276 -0.00001 0.00000 -0.00046 -0.00046 -1.00321 D37 0.94382 0.00000 0.00000 0.00018 0.00018 0.94400 D38 0.92775 0.00002 0.00000 0.00065 0.00065 0.92840 D39 -3.12620 -0.00001 0.00000 -0.00037 -0.00037 -3.12657 D40 -1.17962 0.00000 0.00000 0.00027 0.00027 -1.17935 D41 -1.12140 0.00002 0.00000 0.00033 0.00033 -1.12107 D42 1.10784 0.00000 0.00000 -0.00069 -0.00069 1.10715 D43 3.05442 0.00001 0.00000 -0.00005 -0.00005 3.05436 D44 0.56317 -0.00002 0.00000 0.00257 0.00257 0.56574 D45 2.72312 -0.00002 0.00000 0.00270 0.00270 2.72583 D46 -1.54393 -0.00002 0.00000 0.00293 0.00293 -1.54100 D47 -2.96456 0.00000 0.00000 0.00274 0.00274 -2.96182 D48 -0.80460 0.00001 0.00000 0.00287 0.00287 -0.80173 D49 1.21153 0.00001 0.00000 0.00310 0.00310 1.21463 D50 -1.19403 -0.00001 0.00000 0.00215 0.00215 -1.19188 D51 0.96593 0.00000 0.00000 0.00228 0.00228 0.96821 D52 2.98206 0.00000 0.00000 0.00251 0.00251 2.98457 D53 -0.00134 0.00001 0.00000 0.00044 0.00044 -0.00090 D54 -1.77374 0.00002 0.00000 0.00097 0.00097 -1.77276 D55 1.86143 0.00001 0.00000 0.00046 0.00046 1.86189 D56 1.77119 0.00000 0.00000 0.00021 0.00021 1.77140 D57 -0.00121 0.00000 0.00000 0.00075 0.00075 -0.00046 D58 -2.64923 0.00000 0.00000 0.00024 0.00024 -2.64899 D59 -1.86290 0.00000 0.00000 -0.00058 -0.00058 -1.86348 D60 2.64788 0.00000 0.00000 -0.00004 -0.00004 2.64785 D61 -0.00013 0.00000 0.00000 -0.00055 -0.00055 -0.00068 D62 1.20325 0.00000 0.00000 -0.00043 -0.00043 1.20282 D63 -1.94853 0.00000 0.00000 -0.00051 -0.00051 -1.94905 D64 -0.44273 -0.00001 0.00000 -0.00092 -0.00092 -0.44365 D65 2.68868 -0.00001 0.00000 -0.00100 -0.00100 2.68768 D66 -3.12551 0.00000 0.00000 0.00027 0.00027 -3.12523 D67 0.00590 0.00000 0.00000 0.00019 0.00019 0.00609 D68 -1.20261 0.00000 0.00000 0.00091 0.00091 -1.20169 D69 1.94926 0.00000 0.00000 0.00037 0.00037 1.94963 D70 3.12564 0.00001 0.00000 0.00129 0.00129 3.12693 D71 -0.00568 0.00000 0.00000 0.00075 0.00075 -0.00493 D72 0.44414 0.00000 0.00000 0.00089 0.00089 0.44503 D73 -2.68718 -0.00001 0.00000 0.00035 0.00035 -2.68683 D74 -0.00064 0.00000 0.00000 -0.00344 -0.00344 -0.00409 D75 -2.16190 -0.00001 0.00000 -0.00375 -0.00375 -2.16564 D76 2.09043 -0.00001 0.00000 -0.00399 -0.00399 2.08644 D77 -2.09181 0.00001 0.00000 -0.00358 -0.00358 -2.09539 D78 2.03012 0.00000 0.00000 -0.00388 -0.00388 2.02624 D79 -0.00074 0.00000 0.00000 -0.00413 -0.00413 -0.00487 D80 2.16047 0.00000 0.00000 -0.00360 -0.00360 2.15687 D81 -0.00078 0.00000 0.00000 -0.00390 -0.00390 -0.00468 D82 -2.03164 0.00000 0.00000 -0.00415 -0.00415 -2.03579 D83 0.00937 0.00000 0.00000 -0.00063 -0.00063 0.00874 D84 -3.12409 -0.00001 0.00000 -0.00106 -0.00106 -3.12514 D85 -0.00945 0.00000 0.00000 0.00028 0.00028 -0.00917 D86 3.12408 0.00000 0.00000 0.00022 0.00022 3.12429 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006444 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-2.953666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188564 0.907105 1.113692 2 1 0 -3.086755 0.698580 0.512715 3 6 0 -1.748016 2.221036 1.291256 4 1 0 -2.295289 3.057883 0.831323 5 6 0 -1.358791 -0.128934 1.536427 6 1 0 -1.589696 -1.169246 1.254255 7 6 0 -0.502644 2.423653 1.881918 8 1 0 -0.046956 3.427385 1.876041 9 6 0 0.677655 1.548152 0.295925 10 1 0 1.578681 1.858194 0.831251 11 6 0 0.233022 0.223839 0.115694 12 1 0 0.727063 -0.678134 0.485561 13 6 0 -0.495648 0.052221 2.738038 14 1 0 -1.097306 -0.261140 3.636877 15 1 0 0.385230 -0.641616 2.687890 16 6 0 -0.017874 1.485145 2.933499 17 1 0 1.102975 1.511052 2.986512 18 1 0 -0.392942 1.866164 3.924614 19 6 0 -0.542326 0.194430 -1.155630 20 6 0 0.178158 2.337089 -0.864142 21 8 0 0.276621 3.500882 -1.218471 22 8 0 -1.127325 -0.672023 -1.785603 23 8 0 -0.559126 1.488136 -1.713504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100637 0.000000 3 C 1.397150 2.171686 0.000000 4 H 2.171858 2.508832 1.100617 0.000000 5 C 1.393056 2.172240 2.394570 3.395585 0.000000 6 H 2.165557 2.505961 3.394179 4.306432 1.102356 7 C 2.394247 3.395324 1.393157 2.172457 2.714416 8 H 3.394035 4.306438 2.165838 2.506585 3.805740 9 C 3.048753 3.865172 2.706905 3.377030 2.915232 10 H 3.895700 4.817931 3.377894 4.055477 3.615894 11 C 2.706831 3.376970 3.048812 3.864749 2.162592 12 H 3.377634 4.054786 3.896197 4.817881 2.399318 13 C 2.497057 3.476158 2.892294 3.988517 1.490537 14 H 2.986989 3.826141 3.476573 4.508016 2.120787 15 H 3.391321 4.310707 3.833550 4.931361 2.151818 16 C 2.890973 3.987092 2.496375 3.475523 2.520936 17 H 3.834897 4.932912 3.392067 4.311116 3.294327 18 H 3.470639 4.501214 2.982739 3.821984 3.258330 19 C 2.892720 3.084099 3.398246 3.901311 2.831670 20 C 3.399714 3.903858 2.892983 3.084167 3.769113 21 O 4.271276 4.707675 3.469277 3.318527 4.841446 22 O 3.467821 3.316653 4.268736 4.703684 3.374079 23 O 3.314468 3.459531 3.313485 3.457529 3.717046 6 7 8 9 10 6 H 0.000000 7 C 3.805860 0.000000 8 H 4.888322 1.102345 0.000000 9 C 3.666542 2.162170 2.559950 0.000000 10 H 4.402606 2.399074 2.489306 1.092954 0.000000 11 C 2.561115 2.915465 3.666050 1.408541 2.234712 12 H 2.489870 3.617054 4.403162 2.234895 2.697724 13 C 2.211455 2.521246 3.512278 3.094894 3.346672 14 H 2.596919 3.262150 4.220071 4.193565 4.418599 15 H 2.496806 3.291472 4.171650 3.256086 3.334739 16 C 3.512304 1.490511 2.211642 2.728466 2.666008 17 H 4.175547 2.151971 2.495560 2.724249 2.234267 18 H 4.216249 2.120245 2.598802 3.796669 3.668277 19 C 2.960430 3.767985 4.459644 2.329792 3.348803 20 C 4.461760 2.830517 2.957706 1.489185 2.250592 21 O 5.604249 3.373438 3.112251 2.503472 2.931747 22 O 3.114764 4.839850 5.601784 3.538345 4.535680 23 O 4.114772 3.715567 4.111914 2.360303 3.344091 11 12 13 14 15 11 C 0.000000 12 H 1.092902 0.000000 13 C 2.727105 2.664975 0.000000 14 H 3.795222 3.665105 1.126099 0.000000 15 H 2.718157 2.229000 1.122440 1.800903 0.000000 16 C 3.097397 3.350688 1.523071 2.170121 2.178516 17 H 3.264251 3.344937 2.178423 2.899117 2.288736 18 H 4.194870 4.422098 2.170001 2.259280 2.902413 19 C 1.489394 2.250827 3.896544 4.845995 4.041285 20 C 2.330003 3.348815 4.318604 5.351334 4.640312 21 O 3.538489 4.535504 5.305056 6.294035 5.694887 22 O 2.503606 2.932060 4.624594 5.438107 4.722382 23 O 2.360489 3.344083 4.677831 5.654748 4.979952 16 17 18 19 20 16 C 0.000000 17 H 1.122401 0.000000 18 H 1.126127 1.801086 0.000000 19 C 4.319950 4.647349 5.350317 0.000000 20 C 3.896962 4.045387 4.845628 2.279266 0.000000 21 O 4.624799 4.724845 5.438009 3.406941 1.220515 22 O 5.306051 5.702029 6.291923 1.220586 3.407071 23 O 4.678418 4.985303 5.653220 1.408965 1.409157 21 22 23 21 O 0.000000 22 O 4.439126 0.000000 23 O 2.234878 2.234801 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 0.847158 -0.699568 1.435686 2 1 0 0.351130 -1.256305 2.245256 3 6 0 0.846053 0.697581 1.436797 4 1 0 0.348884 1.252526 2.246869 5 6 0 1.304271 -1.357261 0.295908 6 1 0 1.154744 -2.444314 0.190340 7 6 0 1.302628 1.357154 0.297768 8 1 0 1.151338 2.444005 0.192749 9 6 0 -0.277357 0.704209 -1.025974 10 1 0 0.142643 1.348880 -1.802214 11 6 0 -0.277443 -0.704331 -1.026464 12 1 0 0.141976 -1.348844 -1.803075 13 6 0 2.401231 -0.760502 -0.517884 14 1 0 3.376594 -1.130245 -0.093554 15 1 0 2.349253 -1.140830 -1.572645 16 6 0 2.402054 0.762564 -0.514234 17 1 0 2.355426 1.147892 -1.567388 18 1 0 3.375822 1.129011 -0.083357 19 6 0 -1.467083 -1.139609 -0.243147 20 6 0 -1.467152 1.139657 -0.243384 21 8 0 -1.949859 2.219526 0.057505 22 8 0 -1.949112 -2.219600 0.058675 23 8 0 -2.155274 -0.000068 0.218395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577294 0.8579976 0.6509205 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 468.6115018183 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000026 -0.000036 Ang= 0.01 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) = -0.515043082184E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -0.000062400 -0.000049968 -0.000003450 2 1 -0.000002886 -0.000005061 -0.000007472 3 6 0.000106965 0.000038241 0.000006774 4 1 0.000000223 -0.000005035 -0.000007179 5 6 0.000048068 -0.000016527 -0.000022999 6 1 0.000006488 -0.000012420 -0.000003440 7 6 -0.000038577 -0.000010809 -0.000048670 8 1 -0.000013140 0.000013850 0.000025278 9 6 0.000013954 -0.000037300 0.000060974 10 1 -0.000001923 0.000004770 -0.000014253 11 6 -0.000144328 0.000127470 -0.000119726 12 1 0.000001862 -0.000010967 -0.000029677 13 6 -0.000016619 0.000093953 -0.000014073 14 1 -0.000002775 0.000016989 -0.000005054 15 1 -0.000005274 -0.000002481 0.000017378 16 6 0.000012899 -0.000059108 0.000017875 17 1 0.000000413 0.000004662 -0.000010915 18 1 0.000023539 -0.000008373 0.000015824 19 6 0.000013431 -0.000024589 0.000042943 20 6 -0.000078928 -0.000174928 -0.000070539 21 8 0.000005967 0.000085691 -0.000013922 22 8 0.000032097 0.000009827 0.000012031 23 8 0.000100944 0.000022114 0.000172293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174928 RMS 0.000053074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139022 RMS 0.000023499 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 47 48 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04886 0.00140 0.00237 0.00747 0.00828 Eigenvalues --- 0.01061 0.01518 0.01681 0.02016 0.02163 Eigenvalues --- 0.02561 0.02800 0.02997 0.03253 0.03573 Eigenvalues --- 0.03640 0.03729 0.03769 0.04010 0.04205 Eigenvalues --- 0.04278 0.04585 0.05649 0.05857 0.05970 Eigenvalues --- 0.06340 0.06441 0.06897 0.07241 0.08373 Eigenvalues --- 0.08788 0.09650 0.09918 0.10076 0.10461 Eigenvalues --- 0.12565 0.13266 0.14234 0.16097 0.22716 Eigenvalues --- 0.27885 0.28564 0.31968 0.33910 0.34489 Eigenvalues --- 0.35191 0.39007 0.39405 0.39708 0.39823 Eigenvalues --- 0.39996 0.40318 0.40739 0.40789 0.42580 Eigenvalues --- 0.43986 0.44921 0.45323 0.48325 0.60023 Eigenvalues --- 0.63843 0.94522 0.96284 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D73 1 0.61256 0.47926 0.15594 -0.13534 -0.13168 D13 D10 D7 D58 D16 1 0.13003 -0.12639 -0.12460 -0.12084 0.11831 RFO step: Lambda0=7.560101697D-09 Lambda=-8.97001364D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128875 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00001 0.00000 0.00000 0.00000 2.07990 R2 2.64023 0.00005 0.00000 0.00021 0.00021 2.64044 R3 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63249 R4 2.07986 0.00000 0.00000 0.00003 0.00003 2.07990 R5 2.63268 -0.00005 0.00000 -0.00022 -0.00022 2.63246 R6 2.08315 0.00001 0.00000 0.00001 0.00001 2.08316 R7 4.08671 -0.00003 0.00000 -0.00023 -0.00023 4.08647 R8 2.81671 0.00001 0.00000 -0.00003 -0.00003 2.81668 R9 2.08313 0.00001 0.00000 0.00003 0.00003 2.08316 R10 4.08591 -0.00003 0.00000 0.00023 0.00023 4.08614 R11 2.81666 0.00002 0.00000 0.00004 0.00004 2.81670 R12 2.06538 -0.00001 0.00000 -0.00004 -0.00004 2.06534 R13 2.66176 -0.00004 0.00000 -0.00014 -0.00014 2.66162 R14 2.81415 -0.00004 0.00000 0.00007 0.00007 2.81423 R15 2.06528 0.00000 0.00000 0.00006 0.00006 2.06534 R16 2.81455 -0.00014 0.00000 -0.00034 -0.00035 2.81420 R17 2.12802 -0.00001 0.00000 0.00002 0.00002 2.12804 R18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12111 R19 2.87819 -0.00005 0.00000 -0.00020 -0.00020 2.87799 R20 2.12103 0.00000 0.00000 0.00005 0.00005 2.12108 R21 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R22 2.30657 -0.00003 0.00000 -0.00003 -0.00003 2.30654 R23 2.66256 -0.00005 0.00000 0.00000 0.00000 2.66256 R24 2.30644 0.00009 0.00000 0.00011 0.00011 2.30655 R25 2.66292 -0.00014 0.00000 -0.00039 -0.00039 2.66253 A1 2.10005 0.00002 0.00000 0.00006 0.00006 2.10011 A2 2.10701 0.00001 0.00000 0.00016 0.00016 2.10717 A3 2.06353 -0.00004 0.00000 -0.00028 -0.00028 2.06325 A4 2.10036 -0.00002 0.00000 -0.00027 -0.00027 2.10009 A5 2.06295 0.00002 0.00000 0.00030 0.00030 2.06326 A6 2.10724 -0.00001 0.00000 -0.00006 -0.00006 2.10719 A7 2.09372 0.00000 0.00000 0.00018 0.00018 2.09390 A8 1.68883 -0.00001 0.00000 -0.00005 -0.00005 1.68878 A9 2.09345 -0.00001 0.00000 -0.00047 -0.00047 2.09297 A10 1.71122 0.00000 0.00000 -0.00002 -0.00002 1.71120 A11 2.02901 0.00001 0.00000 0.00007 0.00007 2.02908 A12 1.65444 0.00000 0.00000 0.00064 0.00064 1.65508 A13 2.09404 -0.00001 0.00000 -0.00009 -0.00009 2.09395 A14 1.68917 -0.00002 0.00000 -0.00038 -0.00038 1.68879 A15 2.09241 0.00001 0.00000 0.00044 0.00044 2.09285 A16 1.71038 0.00002 0.00000 0.00068 0.00068 1.71106 A17 2.02934 -0.00001 0.00000 -0.00027 -0.00027 2.02907 A18 1.65591 0.00000 0.00000 -0.00050 -0.00050 1.65540 A19 1.54668 0.00000 0.00000 -0.00001 -0.00001 1.54667 A20 1.87784 0.00001 0.00000 -0.00020 -0.00020 1.87764 A21 1.74548 0.00000 0.00000 0.00009 0.00009 1.74557 A22 2.20138 0.00001 0.00000 0.00044 0.00044 2.20182 A23 2.10340 0.00001 0.00000 -0.00017 -0.00017 2.10323 A24 1.86768 -0.00003 0.00000 -0.00020 -0.00020 1.86748 A25 1.87723 0.00000 0.00000 0.00028 0.00028 1.87751 A26 1.54657 0.00001 0.00000 0.00002 0.00002 1.54659 A27 1.74606 -0.00001 0.00000 -0.00037 -0.00037 1.74569 A28 2.20179 -0.00002 0.00000 -0.00003 -0.00003 2.20176 A29 1.86724 0.00004 0.00000 0.00026 0.00026 1.86750 A30 2.10355 -0.00002 0.00000 -0.00022 -0.00022 2.10332 A31 1.87575 0.00000 0.00000 -0.00024 -0.00024 1.87551 A32 1.92124 -0.00001 0.00000 0.00002 0.00002 1.92125 A33 1.98172 0.00004 0.00000 0.00031 0.00031 1.98202 A34 1.85766 0.00001 0.00000 0.00002 0.00002 1.85768 A35 1.90389 -0.00001 0.00000 -0.00007 -0.00007 1.90382 A36 1.91890 -0.00002 0.00000 -0.00005 -0.00005 1.91885 A37 1.98212 -0.00003 0.00000 -0.00016 -0.00017 1.98195 A38 1.92152 0.00000 0.00000 -0.00020 -0.00020 1.92132 A39 1.87504 0.00002 0.00000 0.00040 0.00040 1.87543 A40 1.91881 0.00001 0.00000 0.00009 0.00009 1.91890 A41 1.90370 0.00000 0.00000 0.00010 0.00010 1.90380 A42 1.85795 -0.00001 0.00000 -0.00022 -0.00022 1.85773 A43 2.35191 0.00001 0.00000 0.00013 0.00013 2.35205 A44 1.90292 -0.00004 0.00000 -0.00022 -0.00022 1.90270 A45 2.02832 0.00003 0.00000 0.00008 0.00008 2.02840 A46 2.35216 0.00000 0.00000 -0.00014 -0.00014 2.35202 A47 1.90272 -0.00002 0.00000 0.00000 -0.00001 1.90271 A48 2.02827 0.00002 0.00000 0.00014 0.00014 2.02841 A49 1.88418 0.00006 0.00000 0.00016 0.00016 1.88434 D1 -0.00044 0.00000 0.00000 0.00026 0.00026 -0.00018 D2 -2.97320 -0.00001 0.00000 0.00041 0.00041 -2.97279 D3 2.97247 0.00000 0.00000 -0.00008 -0.00008 2.97239 D4 -0.00029 -0.00001 0.00000 0.00007 0.00007 -0.00022 D5 0.01867 0.00000 0.00000 -0.00036 -0.00036 0.01832 D6 1.82262 0.00000 0.00000 -0.00037 -0.00036 1.82225 D7 -2.72360 -0.00001 0.00000 0.00025 0.00025 -2.72335 D8 -2.95354 0.00000 0.00000 -0.00001 -0.00001 -2.95354 D9 -1.14959 0.00000 0.00000 -0.00001 -0.00001 -1.14961 D10 0.58737 0.00000 0.00000 0.00060 0.00060 0.58798 D11 2.95298 0.00001 0.00000 0.00071 0.00071 2.95368 D12 1.14974 0.00000 0.00000 0.00016 0.00016 1.14989 D13 -0.58894 0.00001 0.00000 0.00088 0.00088 -0.58806 D14 -0.01909 0.00000 0.00000 0.00088 0.00088 -0.01821 D15 -1.82233 0.00000 0.00000 0.00033 0.00033 -1.82200 D16 2.72219 0.00000 0.00000 0.00105 0.00105 2.72324 D17 1.00456 0.00002 0.00000 -0.00049 -0.00049 1.00407 D18 -3.05014 0.00001 0.00000 -0.00046 -0.00046 -3.05060 D19 -0.94222 -0.00001 0.00000 -0.00071 -0.00071 -0.94293 D20 3.12769 0.00002 0.00000 -0.00032 -0.00032 3.12737 D21 -0.92701 0.00001 0.00000 -0.00028 -0.00028 -0.92729 D22 1.18091 -0.00001 0.00000 -0.00054 -0.00054 1.18037 D23 -1.10652 0.00003 0.00000 -0.00012 -0.00012 -1.10664 D24 1.12197 0.00002 0.00000 -0.00008 -0.00008 1.12188 D25 -3.05330 0.00000 0.00000 -0.00034 -0.00034 -3.05364 D26 1.54786 0.00000 0.00000 -0.00259 -0.00259 1.54527 D27 -2.71905 0.00000 0.00000 -0.00269 -0.00269 -2.72174 D28 -0.55936 -0.00001 0.00000 -0.00252 -0.00252 -0.56188 D29 -1.20871 0.00000 0.00000 -0.00203 -0.00203 -1.21074 D30 0.80756 -0.00001 0.00000 -0.00213 -0.00213 0.80543 D31 2.96725 -0.00001 0.00000 -0.00196 -0.00196 2.96529 D32 -2.97878 -0.00001 0.00000 -0.00235 -0.00235 -2.98113 D33 -0.96251 -0.00001 0.00000 -0.00245 -0.00245 -0.96496 D34 1.19718 -0.00001 0.00000 -0.00228 -0.00228 1.19490 D35 3.05175 -0.00001 0.00000 -0.00105 -0.00105 3.05071 D36 -1.00321 0.00000 0.00000 -0.00063 -0.00063 -1.00384 D37 0.94400 -0.00002 0.00000 -0.00087 -0.00087 0.94313 D38 0.92840 0.00000 0.00000 -0.00102 -0.00102 0.92738 D39 -3.12657 0.00001 0.00000 -0.00060 -0.00060 -3.12717 D40 -1.17935 -0.00001 0.00000 -0.00085 -0.00085 -1.18020 D41 -1.12107 0.00000 0.00000 -0.00076 -0.00076 -1.12183 D42 1.10715 0.00001 0.00000 -0.00033 -0.00034 1.10681 D43 3.05436 -0.00001 0.00000 -0.00058 -0.00058 3.05378 D44 0.56574 -0.00001 0.00000 -0.00276 -0.00275 0.56299 D45 2.72583 -0.00001 0.00000 -0.00291 -0.00291 2.72291 D46 -1.54100 -0.00001 0.00000 -0.00306 -0.00306 -1.54405 D47 -2.96182 -0.00001 0.00000 -0.00256 -0.00256 -2.96438 D48 -0.80173 -0.00001 0.00000 -0.00272 -0.00272 -0.80445 D49 1.21463 -0.00001 0.00000 -0.00286 -0.00286 1.21177 D50 -1.19188 0.00001 0.00000 -0.00210 -0.00210 -1.19397 D51 0.96821 0.00001 0.00000 -0.00226 -0.00226 0.96595 D52 2.98457 0.00001 0.00000 -0.00240 -0.00240 2.98217 D53 -0.00090 -0.00001 0.00000 0.00074 0.00074 -0.00016 D54 -1.77276 -0.00001 0.00000 0.00051 0.00051 -1.77225 D55 1.86189 0.00000 0.00000 0.00055 0.00055 1.86244 D56 1.77140 0.00000 0.00000 0.00078 0.00078 1.77218 D57 -0.00046 0.00000 0.00000 0.00054 0.00054 0.00009 D58 -2.64899 0.00001 0.00000 0.00058 0.00058 -2.64841 D59 -1.86348 0.00000 0.00000 0.00081 0.00081 -1.86267 D60 2.64785 -0.00001 0.00000 0.00058 0.00058 2.64842 D61 -0.00068 0.00001 0.00000 0.00061 0.00061 -0.00007 D62 1.20282 -0.00001 0.00000 -0.00029 -0.00029 1.20253 D63 -1.94905 -0.00001 0.00000 -0.00012 -0.00012 -1.94916 D64 -0.44365 0.00000 0.00000 -0.00030 -0.00030 -0.44395 D65 2.68768 0.00000 0.00000 -0.00012 -0.00012 2.68755 D66 -3.12523 0.00000 0.00000 -0.00054 -0.00054 -3.12577 D67 0.00609 0.00000 0.00000 -0.00036 -0.00036 0.00572 D68 -1.20169 -0.00001 0.00000 -0.00091 -0.00091 -1.20260 D69 1.94963 0.00000 0.00000 -0.00044 -0.00044 1.94919 D70 3.12693 -0.00001 0.00000 -0.00114 -0.00114 3.12579 D71 -0.00493 -0.00001 0.00000 -0.00067 -0.00067 -0.00561 D72 0.44503 0.00000 0.00000 -0.00116 -0.00116 0.44386 D73 -2.68683 0.00000 0.00000 -0.00069 -0.00069 -2.68753 D74 -0.00409 0.00001 0.00000 0.00333 0.00333 -0.00075 D75 -2.16564 0.00001 0.00000 0.00365 0.00365 -2.16200 D76 2.08644 0.00001 0.00000 0.00380 0.00380 2.09024 D77 -2.09539 0.00000 0.00000 0.00349 0.00349 -2.09190 D78 2.02624 0.00000 0.00000 0.00380 0.00380 2.03004 D79 -0.00487 0.00000 0.00000 0.00396 0.00396 -0.00091 D80 2.15687 0.00001 0.00000 0.00354 0.00354 2.16041 D81 -0.00468 0.00001 0.00000 0.00385 0.00385 -0.00083 D82 -2.03579 0.00002 0.00000 0.00401 0.00401 -2.03178 D83 0.00874 0.00001 0.00000 0.00045 0.00045 0.00919 D84 -3.12514 0.00001 0.00000 0.00082 0.00082 -3.12433 D85 -0.00917 0.00000 0.00000 -0.00006 -0.00006 -0.00923 D86 3.12429 0.00000 0.00000 0.00007 0.00007 3.12437 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006883 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-4.447588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188444 0.907063 1.113200 2 1 0 -3.086273 0.698800 0.511595 3 6 0 -1.747724 2.220968 1.291403 4 1 0 -2.294879 3.057880 0.831407 5 6 0 -1.358708 -0.128996 1.535956 6 1 0 -1.589260 -1.169332 1.253558 7 6 0 -0.502637 2.423582 1.882389 8 1 0 -0.047454 3.427567 1.877427 9 6 0 0.677596 1.548735 0.295820 10 1 0 1.578631 1.859574 0.830621 11 6 0 0.233383 0.224321 0.115855 12 1 0 0.727702 -0.677433 0.485971 13 6 0 -0.496812 0.052333 2.738417 14 1 0 -1.100296 -0.259051 3.636732 15 1 0 0.383018 -0.642981 2.690312 16 6 0 -0.016970 1.484558 2.933125 17 1 0 1.104043 1.509232 2.983783 18 1 0 -0.389300 1.865871 3.925153 19 6 0 -0.541805 0.194024 -1.155331 20 6 0 0.177110 2.337222 -0.864176 21 8 0 0.274555 3.501180 -1.218437 22 8 0 -1.125617 -0.673028 -1.785547 23 8 0 -0.559710 1.487765 -1.713096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397261 2.171822 0.000000 4 H 2.171808 2.508753 1.100634 0.000000 5 C 1.393055 2.172335 2.394467 3.395435 0.000000 6 H 2.165672 2.506286 3.394212 4.306440 1.102362 7 C 2.394458 3.395457 1.393039 2.172332 2.714503 8 H 3.394234 4.306517 2.165692 2.506341 3.805933 9 C 3.048613 3.864668 2.706522 3.376385 2.915348 10 H 3.895893 4.817728 3.377509 4.054629 3.616610 11 C 2.706673 3.376663 3.048491 3.864346 2.162469 12 H 3.377566 4.054760 3.895791 4.817456 2.399242 13 C 2.496701 3.475912 2.891645 3.987862 1.490522 14 H 2.985314 3.824665 3.474223 4.505431 2.120601 15 H 3.391509 4.310819 3.833955 4.931838 2.151819 16 C 2.891528 3.987712 2.496610 3.475835 2.521091 17 H 3.834340 4.932267 3.391650 4.310881 3.293195 18 H 3.473228 4.504231 2.984636 3.824053 3.259986 19 C 2.892418 3.083466 3.398419 3.901547 2.831025 20 C 3.398709 3.902159 2.892235 3.083031 3.768502 21 O 4.269935 4.705477 3.468119 3.316680 4.840704 22 O 3.468288 3.317068 4.269643 4.704816 3.373824 23 O 3.313297 3.457634 3.313001 3.456959 3.715999 6 7 8 9 10 6 H 0.000000 7 C 3.805944 0.000000 8 H 4.888544 1.102362 0.000000 9 C 3.666577 2.162293 2.560701 0.000000 10 H 4.403258 2.399167 2.489690 1.092931 0.000000 11 C 2.560989 2.915324 3.666440 1.408469 2.234868 12 H 2.489873 3.616630 4.403186 2.234836 2.698012 13 C 2.211495 2.521040 3.512184 3.095922 3.348622 14 H 2.597540 3.260588 4.218387 4.194125 4.420348 15 H 2.496234 3.292557 4.173182 3.259446 3.339269 16 C 3.512289 1.490532 2.211496 2.727988 2.665915 17 H 4.173998 2.151866 2.495993 2.721868 2.232505 18 H 4.217793 2.120559 2.597872 3.796169 3.667277 19 C 2.959502 3.768317 4.460696 2.329811 3.348778 20 C 4.461030 2.830749 2.958998 1.489224 2.250499 21 O 5.603414 3.373481 3.113436 2.503490 2.931575 22 O 3.114072 4.840543 5.603097 3.538347 4.535567 23 O 4.113535 3.715713 4.113039 2.360166 3.343836 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 C 2.727745 2.665616 0.000000 14 H 3.795908 3.666595 1.126110 0.000000 15 H 2.720741 2.231393 1.122442 1.800925 0.000000 16 C 3.096431 3.349225 1.522967 2.169984 2.178387 17 H 3.260990 3.340988 2.178416 2.900392 2.288673 18 H 4.194421 4.420867 2.169982 2.259203 2.900974 19 C 1.489211 2.250546 3.896585 4.845726 4.042876 20 C 2.329802 3.348760 4.318978 5.350755 4.643102 21 O 3.538338 4.535544 5.305304 6.293030 5.697733 22 O 2.503487 2.931656 4.624694 5.438118 4.723367 23 O 2.360158 3.343861 4.677647 5.653694 4.981848 16 17 18 19 20 16 C 0.000000 17 H 1.122428 0.000000 18 H 1.126121 1.800956 0.000000 19 C 4.319307 4.644443 5.350669 0.000000 20 C 3.896691 4.043707 4.845686 2.279234 0.000000 21 O 4.624632 4.723830 5.437965 3.407009 1.220572 22 O 5.305671 5.699136 6.292875 1.220569 3.406997 23 O 4.677814 4.982891 5.653482 1.408967 1.408952 21 22 23 21 O 0.000000 22 O 4.439157 0.000000 23 O 2.234844 2.234844 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 0.846349 -0.698768 1.436078 2 1 0 0.349459 -1.254606 2.245734 3 6 0 0.846125 0.698493 1.436080 4 1 0 0.348903 1.254147 2.245656 5 6 0 1.303473 -1.357314 0.296799 6 1 0 1.153502 -2.444348 0.191592 7 6 0 1.303277 1.357189 0.296918 8 1 0 1.153122 2.444196 0.191693 9 6 0 -0.277339 0.704199 -1.026248 10 1 0 0.142249 1.348971 -1.802593 11 6 0 -0.277449 -0.704270 -1.026264 12 1 0 0.142123 -1.349040 -1.802620 13 6 0 2.401552 -0.761410 -0.516083 14 1 0 3.376234 -1.129843 -0.089031 15 1 0 2.351872 -1.143873 -1.570185 16 6 0 2.401809 0.761557 -0.515569 17 1 0 2.353136 1.144800 -1.569419 18 1 0 3.376242 1.129360 -0.087373 19 6 0 -1.467028 -1.139583 -0.243222 20 6 0 -1.466924 1.139651 -0.243268 21 8 0 -1.949322 2.219648 0.057887 22 8 0 -1.949566 -2.219509 0.057953 23 8 0 -2.154851 0.000083 0.218564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577774 0.8581100 0.6509650 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 468.6226333543 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000032 0.000086 Ang= 0.02 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) = -0.515047752193E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 0.000018089 0.000012526 -0.000021807 2 1 0.000001698 0.000000659 0.000003672 3 6 -0.000022366 -0.000018221 -0.000030879 4 1 -0.000001589 0.000000657 0.000005221 5 6 -0.000025596 0.000012695 0.000017680 6 1 0.000006815 -0.000001611 -0.000004914 7 6 -0.000001999 0.000011603 0.000032711 8 1 0.000001865 0.000002386 -0.000004887 9 6 0.000005324 0.000018069 0.000009890 10 1 0.000003289 -0.000011029 0.000001879 11 6 -0.000011598 -0.000017171 0.000020413 12 1 0.000003915 0.000002232 -0.000007018 13 6 0.000025476 -0.000012438 0.000007104 14 1 -0.000003452 0.000004063 0.000001365 15 1 -0.000003012 -0.000000914 0.000005168 16 6 0.000009699 -0.000005541 -0.000005267 17 1 -0.000000582 -0.000001292 -0.000001627 18 1 0.000002145 -0.000002687 -0.000002082 19 6 0.000003128 -0.000002500 -0.000011804 20 6 -0.000005147 0.000011396 -0.000005712 21 8 0.000000203 -0.000006855 -0.000000541 22 8 -0.000000047 0.000004075 0.000001991 23 8 -0.000006258 -0.000000099 -0.000010553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032711 RMS 0.000011032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021593 RMS 0.000004381 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 47 48 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04919 0.00105 0.00454 0.00776 0.00829 Eigenvalues --- 0.01056 0.01507 0.01674 0.02007 0.02169 Eigenvalues --- 0.02531 0.02805 0.02988 0.03249 0.03560 Eigenvalues --- 0.03636 0.03717 0.03739 0.04018 0.04233 Eigenvalues --- 0.04275 0.04579 0.05559 0.05812 0.05910 Eigenvalues --- 0.06342 0.06438 0.06883 0.07228 0.08350 Eigenvalues --- 0.08799 0.09650 0.09912 0.10112 0.10360 Eigenvalues --- 0.12576 0.13271 0.14240 0.16096 0.22717 Eigenvalues --- 0.27907 0.28599 0.31964 0.33927 0.34480 Eigenvalues --- 0.35206 0.39014 0.39414 0.39712 0.39824 Eigenvalues --- 0.39999 0.40335 0.40739 0.40788 0.42593 Eigenvalues --- 0.43998 0.44928 0.45340 0.48334 0.60045 Eigenvalues --- 0.63861 0.94537 0.96289 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D44 D73 1 0.61510 0.47932 0.15587 -0.13373 -0.13181 D13 D10 D58 D7 D72 1 0.12814 -0.12428 -0.12358 -0.12311 -0.11698 RFO step: Lambda0=1.970471182D-10 Lambda=-5.02956328D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039943 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.64044 -0.00002 0.00000 -0.00004 -0.00004 2.64040 R3 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R4 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63246 0.00002 0.00000 0.00003 0.00003 2.63250 R6 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 R7 4.08647 0.00000 0.00000 -0.00021 -0.00021 4.08626 R8 2.81668 0.00002 0.00000 0.00001 0.00001 2.81669 R9 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08614 0.00000 0.00000 0.00030 0.00030 4.08644 R11 2.81670 0.00001 0.00000 -0.00001 -0.00001 2.81668 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66162 0.00001 0.00000 0.00004 0.00004 2.66166 R14 2.81423 0.00001 0.00000 0.00002 0.00002 2.81424 R15 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R16 2.81420 0.00001 0.00000 0.00006 0.00006 2.81427 R17 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R18 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R19 2.87799 0.00000 0.00000 0.00001 0.00001 2.87800 R20 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R21 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R22 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30654 R23 2.66256 0.00000 0.00000 0.00000 0.00000 2.66256 R24 2.30655 -0.00001 0.00000 -0.00002 -0.00002 2.30653 R25 2.66253 0.00001 0.00000 0.00004 0.00004 2.66258 A1 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A3 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A4 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A5 2.06326 -0.00001 0.00000 0.00001 0.00001 2.06326 A6 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A7 2.09390 0.00000 0.00000 0.00004 0.00004 2.09394 A8 1.68878 -0.00001 0.00000 -0.00001 -0.00001 1.68877 A9 2.09297 0.00001 0.00000 -0.00002 -0.00002 2.09295 A10 1.71120 0.00000 0.00000 -0.00011 -0.00011 1.71109 A11 2.02908 0.00000 0.00000 -0.00003 -0.00003 2.02906 A12 1.65508 0.00000 0.00000 0.00013 0.00013 1.65521 A13 2.09395 0.00000 0.00000 -0.00005 -0.00005 2.09391 A14 1.68879 -0.00001 0.00000 -0.00015 -0.00015 1.68865 A15 2.09285 0.00000 0.00000 0.00017 0.00017 2.09302 A16 1.71106 0.00000 0.00000 0.00007 0.00007 1.71113 A17 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A18 1.65540 0.00000 0.00000 -0.00024 -0.00024 1.65516 A19 1.54667 0.00000 0.00000 0.00003 0.00003 1.54671 A20 1.87764 0.00000 0.00000 -0.00010 -0.00010 1.87754 A21 1.74557 0.00000 0.00000 0.00016 0.00016 1.74573 A22 2.20182 0.00000 0.00000 -0.00010 -0.00010 2.20172 A23 2.10323 0.00001 0.00000 0.00003 0.00003 2.10326 A24 1.86748 0.00000 0.00000 0.00002 0.00002 1.86750 A25 1.87751 0.00000 0.00000 0.00008 0.00008 1.87759 A26 1.54659 0.00000 0.00000 0.00011 0.00011 1.54670 A27 1.74569 0.00000 0.00000 -0.00011 -0.00011 1.74558 A28 2.20176 0.00000 0.00000 -0.00005 -0.00005 2.20171 A29 1.86750 0.00000 0.00000 -0.00005 -0.00005 1.86745 A30 2.10332 0.00000 0.00000 0.00005 0.00005 2.10338 A31 1.87551 0.00000 0.00000 -0.00006 -0.00006 1.87545 A32 1.92125 0.00000 0.00000 0.00006 0.00006 1.92132 A33 1.98202 -0.00001 0.00000 -0.00005 -0.00005 1.98198 A34 1.85768 0.00000 0.00000 0.00002 0.00002 1.85770 A35 1.90382 0.00000 0.00000 -0.00002 -0.00002 1.90379 A36 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A37 1.98195 0.00000 0.00000 0.00004 0.00004 1.98200 A38 1.92132 0.00000 0.00000 -0.00003 -0.00003 1.92129 A39 1.87543 0.00000 0.00000 0.00004 0.00004 1.87547 A40 1.91890 0.00000 0.00000 -0.00004 -0.00004 1.91886 A41 1.90380 0.00000 0.00000 0.00000 0.00000 1.90380 A42 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A43 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A44 1.90270 0.00000 0.00000 0.00004 0.00004 1.90274 A45 2.02840 0.00000 0.00000 -0.00003 -0.00003 2.02837 A46 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A47 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A48 2.02841 0.00000 0.00000 -0.00003 -0.00003 2.02838 A49 1.88434 0.00000 0.00000 -0.00002 -0.00002 1.88432 D1 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D2 -2.97279 0.00000 0.00000 0.00009 0.00009 -2.97270 D3 2.97239 0.00001 0.00000 0.00030 0.00030 2.97269 D4 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00001 D5 0.01832 0.00001 0.00000 0.00007 0.00007 0.01839 D6 1.82225 0.00000 0.00000 -0.00006 -0.00006 1.82219 D7 -2.72335 0.00000 0.00000 0.00009 0.00009 -2.72326 D8 -2.95354 0.00000 0.00000 -0.00005 -0.00005 -2.95359 D9 -1.14961 -0.00001 0.00000 -0.00018 -0.00018 -1.14979 D10 0.58798 -0.00001 0.00000 -0.00003 -0.00003 0.58795 D11 2.95368 0.00000 0.00000 -0.00009 -0.00009 2.95360 D12 1.14989 0.00000 0.00000 -0.00007 -0.00007 1.14982 D13 -0.58806 0.00001 0.00000 0.00027 0.00027 -0.58779 D14 -0.01821 0.00000 0.00000 -0.00018 -0.00018 -0.01839 D15 -1.82200 0.00000 0.00000 -0.00017 -0.00017 -1.82216 D16 2.72324 0.00000 0.00000 0.00017 0.00017 2.72341 D17 1.00407 0.00000 0.00000 -0.00030 -0.00030 1.00378 D18 -3.05060 0.00000 0.00000 -0.00029 -0.00029 -3.05089 D19 -0.94293 0.00001 0.00000 -0.00023 -0.00023 -0.94315 D20 3.12737 0.00000 0.00000 -0.00028 -0.00028 3.12709 D21 -0.92729 0.00000 0.00000 -0.00028 -0.00028 -0.92757 D22 1.18037 0.00000 0.00000 -0.00021 -0.00021 1.18016 D23 -1.10664 0.00000 0.00000 -0.00030 -0.00030 -1.10694 D24 1.12188 0.00000 0.00000 -0.00030 -0.00030 1.12158 D25 -3.05364 0.00000 0.00000 -0.00023 -0.00023 -3.05387 D26 1.54527 0.00000 0.00000 -0.00074 -0.00074 1.54454 D27 -2.72174 0.00000 0.00000 -0.00071 -0.00071 -2.72245 D28 -0.56188 0.00001 0.00000 -0.00063 -0.00063 -0.56251 D29 -1.21074 -0.00001 0.00000 -0.00073 -0.00073 -1.21147 D30 0.80543 0.00000 0.00000 -0.00071 -0.00071 0.80472 D31 2.96529 0.00000 0.00000 -0.00063 -0.00063 2.96466 D32 -2.98113 0.00000 0.00000 -0.00067 -0.00067 -2.98180 D33 -0.96496 0.00000 0.00000 -0.00065 -0.00065 -0.96561 D34 1.19490 0.00000 0.00000 -0.00057 -0.00057 1.19433 D35 3.05071 0.00000 0.00000 -0.00024 -0.00024 3.05047 D36 -1.00384 0.00000 0.00000 -0.00035 -0.00035 -1.00419 D37 0.94313 0.00000 0.00000 -0.00029 -0.00029 0.94284 D38 0.92738 0.00000 0.00000 -0.00017 -0.00017 0.92720 D39 -3.12717 0.00000 0.00000 -0.00029 -0.00029 -3.12745 D40 -1.18020 0.00000 0.00000 -0.00023 -0.00023 -1.18043 D41 -1.12183 0.00000 0.00000 -0.00014 -0.00014 -1.12197 D42 1.10681 0.00000 0.00000 -0.00025 -0.00025 1.10656 D43 3.05378 0.00000 0.00000 -0.00019 -0.00019 3.05359 D44 0.56299 -0.00001 0.00000 -0.00092 -0.00092 0.56207 D45 2.72291 -0.00001 0.00000 -0.00096 -0.00096 2.72195 D46 -1.54405 -0.00001 0.00000 -0.00098 -0.00098 -1.54503 D47 -2.96438 0.00000 0.00000 -0.00059 -0.00059 -2.96497 D48 -0.80445 0.00000 0.00000 -0.00063 -0.00063 -0.80508 D49 1.21177 0.00000 0.00000 -0.00065 -0.00065 1.21112 D50 -1.19397 0.00000 0.00000 -0.00064 -0.00064 -1.19461 D51 0.96595 0.00000 0.00000 -0.00068 -0.00068 0.96527 D52 2.98217 0.00000 0.00000 -0.00069 -0.00069 2.98148 D53 -0.00016 0.00000 0.00000 0.00040 0.00040 0.00024 D54 -1.77225 0.00000 0.00000 0.00021 0.00021 -1.77205 D55 1.86244 0.00000 0.00000 0.00029 0.00029 1.86273 D56 1.77218 0.00000 0.00000 0.00032 0.00032 1.77249 D57 0.00009 0.00000 0.00000 0.00013 0.00013 0.00021 D58 -2.64841 0.00000 0.00000 0.00021 0.00021 -2.64820 D59 -1.86267 0.00000 0.00000 0.00024 0.00024 -1.86243 D60 2.64842 0.00000 0.00000 0.00005 0.00005 2.64848 D61 -0.00007 0.00000 0.00000 0.00014 0.00014 0.00007 D62 1.20253 0.00000 0.00000 -0.00008 -0.00008 1.20245 D63 -1.94916 0.00000 0.00000 -0.00010 -0.00010 -1.94927 D64 -0.44395 0.00000 0.00000 -0.00022 -0.00022 -0.44417 D65 2.68755 0.00000 0.00000 -0.00025 -0.00025 2.68730 D66 -3.12577 0.00000 0.00000 -0.00011 -0.00011 -3.12588 D67 0.00572 0.00000 0.00000 -0.00014 -0.00014 0.00558 D68 -1.20260 0.00000 0.00000 0.00005 0.00005 -1.20255 D69 1.94919 0.00000 0.00000 -0.00006 -0.00006 1.94913 D70 3.12579 0.00000 0.00000 0.00001 0.00001 3.12580 D71 -0.00561 0.00000 0.00000 -0.00009 -0.00009 -0.00570 D72 0.44386 0.00000 0.00000 0.00012 0.00012 0.44399 D73 -2.68753 0.00000 0.00000 0.00002 0.00002 -2.68751 D74 -0.00075 0.00000 0.00000 0.00103 0.00103 0.00028 D75 -2.16200 0.00000 0.00000 0.00107 0.00107 -2.16093 D76 2.09024 0.00000 0.00000 0.00111 0.00111 2.09134 D77 -2.09190 0.00000 0.00000 0.00116 0.00116 -2.09074 D78 2.03004 0.00000 0.00000 0.00119 0.00119 2.03123 D79 -0.00091 0.00000 0.00000 0.00124 0.00124 0.00033 D80 2.16041 0.00000 0.00000 0.00112 0.00112 2.16153 D81 -0.00083 0.00000 0.00000 0.00115 0.00115 0.00032 D82 -2.03178 0.00000 0.00000 0.00120 0.00120 -2.03058 D83 0.00919 0.00000 0.00000 0.00000 0.00000 0.00919 D84 -3.12433 0.00000 0.00000 -0.00008 -0.00008 -3.12441 D85 -0.00923 0.00000 0.00000 0.00008 0.00008 -0.00915 D86 3.12437 0.00000 0.00000 0.00006 0.00006 3.12443 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002036 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.505009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188351 0.907142 1.112981 2 1 0 -3.086061 0.698928 0.511187 3 6 0 -1.747765 2.221024 1.291511 4 1 0 -2.294976 3.058022 0.831743 5 6 0 -1.358688 -0.128940 1.535801 6 1 0 -1.589102 -1.169260 1.253232 7 6 0 -0.502731 2.423624 1.882654 8 1 0 -0.047641 3.427653 1.877854 9 6 0 0.677530 1.548978 0.295777 10 1 0 1.578603 1.859936 0.830443 11 6 0 0.233521 0.224443 0.116022 12 1 0 0.728031 -0.677138 0.486291 13 6 0 -0.497115 0.052276 2.738520 14 1 0 -1.101146 -0.258531 3.636677 15 1 0 0.382381 -0.643481 2.690984 16 6 0 -0.016712 1.484353 2.932996 17 1 0 1.104347 1.508643 2.982899 18 1 0 -0.388223 1.865699 3.925311 19 6 0 -0.541588 0.193866 -1.155246 20 6 0 0.176845 2.337250 -0.864291 21 8 0 0.273990 3.501190 -1.218663 22 8 0 -1.125251 -0.673354 -1.785365 23 8 0 -0.559752 1.487530 -1.713179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.397238 2.171801 0.000000 4 H 2.171807 2.508763 1.100633 0.000000 5 C 1.393048 2.172330 2.394449 3.395447 0.000000 6 H 2.165691 2.506321 3.394210 4.306486 1.102362 7 C 2.394458 3.395451 1.393057 2.172330 2.714507 8 H 3.394208 4.306474 2.165681 2.506291 3.805943 9 C 3.048451 3.864402 2.706509 3.376428 2.915348 10 H 3.895842 4.817567 3.377527 4.054630 3.616744 11 C 2.706561 3.376524 3.048542 3.864547 2.162356 12 H 3.377569 4.054809 3.895804 4.817606 2.399248 13 C 2.496688 3.475890 2.891613 3.987807 1.490530 14 H 2.984938 3.824304 3.473631 4.504710 2.120566 15 H 3.391635 4.310877 3.834245 4.932153 2.151864 16 C 2.891651 3.987851 2.496738 3.475944 2.521065 17 H 3.834092 4.931990 3.391581 4.310852 3.292767 18 H 3.473974 4.505100 2.985215 3.824592 3.260390 19 C 2.892308 3.083250 3.398655 3.902036 2.830829 20 C 3.398377 3.901614 2.892250 3.083170 3.768341 21 O 4.269516 4.704784 3.468038 3.316647 4.840511 22 O 3.468221 3.316939 4.269908 4.705388 3.373577 23 O 3.313060 3.457157 3.313239 3.457466 3.715797 6 7 8 9 10 6 H 0.000000 7 C 3.805941 0.000000 8 H 4.888545 1.102364 0.000000 9 C 3.666491 2.162453 2.560911 0.000000 10 H 4.403309 2.399342 2.489875 1.092929 0.000000 11 C 2.560783 2.915382 3.666560 1.408492 2.234833 12 H 2.489877 3.616535 4.403116 2.234824 2.697899 13 C 2.211485 2.521076 3.512256 3.096272 3.349179 14 H 2.597757 3.260161 4.217972 4.194328 4.420849 15 H 2.496060 3.293015 4.173755 3.260522 3.340607 16 C 3.512219 1.490524 2.211492 2.727833 2.665863 17 H 4.173438 2.151843 2.496157 2.721108 2.231904 18 H 4.218186 2.120575 2.597648 3.796005 3.666967 19 C 2.959081 3.768576 4.461061 2.329817 3.348725 20 C 4.460727 2.831075 2.959515 1.489233 2.250527 21 O 5.603077 3.373812 3.114044 2.503499 2.931649 22 O 3.113543 4.840781 5.603453 3.538351 4.535508 23 O 4.113111 3.716119 4.113619 2.360201 3.343839 11 12 13 14 15 11 C 0.000000 12 H 1.092926 0.000000 13 C 2.727814 2.665626 0.000000 14 H 3.796000 3.666885 1.126117 0.000000 15 H 2.721375 2.231877 1.122431 1.800936 0.000000 16 C 3.096019 3.348589 1.522974 2.169978 2.178422 17 H 3.259831 3.339507 2.178396 2.900781 2.288687 18 H 4.194159 4.420282 2.169984 2.259186 2.900582 19 C 1.489245 2.250606 3.896593 4.845647 4.043310 20 C 2.329845 3.348793 4.319209 5.350705 4.644026 21 O 3.538374 4.535576 5.305554 6.292918 5.698718 22 O 2.503512 2.931739 4.624568 5.437940 4.723510 23 O 2.360221 3.343926 4.677766 5.653565 4.982516 16 17 18 19 20 16 C 0.000000 17 H 1.122432 0.000000 18 H 1.126114 1.800943 0.000000 19 C 4.319095 4.643489 5.350757 0.000000 20 C 3.896702 4.043231 4.845817 2.279232 0.000000 21 O 4.624761 4.723649 5.438182 3.406990 1.220562 22 O 5.305421 5.698119 6.292997 1.220566 3.406989 23 O 4.677804 4.982251 5.653760 1.408966 1.408976 21 22 23 21 O 0.000000 22 O 4.439127 0.000000 23 O 2.234838 2.234819 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 0.846076 -0.698382 1.436174 2 1 0 0.348956 -1.253977 2.245852 3 6 0 0.846229 0.698857 1.435988 4 1 0 0.349233 1.254787 2.245512 5 6 0 1.303270 -1.357215 0.297097 6 1 0 1.153086 -2.444229 0.191998 7 6 0 1.303578 1.357293 0.296734 8 1 0 1.153620 2.444315 0.191375 9 6 0 -0.277366 0.704230 -1.026266 10 1 0 0.142101 1.348936 -1.802729 11 6 0 -0.277313 -0.704261 -1.026230 12 1 0 0.142370 -1.348963 -1.802577 13 6 0 2.401672 -0.761686 -0.515636 14 1 0 3.376168 -1.129707 -0.087782 15 1 0 2.352637 -1.144816 -1.569513 16 6 0 2.401711 0.761289 -0.516006 17 1 0 2.352353 1.143871 -1.570069 18 1 0 3.376358 1.129479 -0.088651 19 6 0 -1.466973 -1.139626 -0.243275 20 6 0 -1.466981 1.139606 -0.243271 21 8 0 -1.949435 2.219553 0.057934 22 8 0 -1.949445 -2.219574 0.057917 23 8 0 -2.154907 -0.000020 0.218490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577828 0.8581035 0.6509634 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 468.6220454755 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\4 endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000008 0.000001 Ang= 0.01 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) = -0.515047954141E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-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 -0.000002634 0.000000880 -0.000014036 2 1 0.000000057 -0.000000857 0.000000174 3 6 0.000010905 0.000005219 -0.000002369 4 1 -0.000000049 -0.000000260 0.000001677 5 6 -0.000004971 -0.000006670 0.000015481 6 1 -0.000000531 -0.000001877 -0.000003825 7 6 -0.000010562 0.000001061 -0.000001790 8 1 0.000002725 -0.000000567 -0.000002365 9 6 -0.000005188 -0.000000661 -0.000000879 10 1 -0.000002143 -0.000000504 0.000002563 11 6 -0.000013130 0.000020466 -0.000012808 12 1 0.000001910 -0.000001150 -0.000007256 13 6 0.000006621 0.000004059 0.000003822 14 1 0.000000743 0.000001724 0.000000546 15 1 -0.000000464 0.000001433 0.000000035 16 6 0.000006945 -0.000009385 0.000000456 17 1 -0.000000157 0.000002309 0.000001952 18 1 -0.000001297 -0.000002284 0.000000561 19 6 0.000002987 0.000003482 0.000005484 20 6 -0.000005197 -0.000018841 -0.000001609 21 8 0.000002531 0.000009277 -0.000003174 22 8 0.000000209 -0.000006752 -0.000000914 23 8 0.000010691 -0.000000103 0.000018272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020466 RMS 0.000006523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014720 RMS 0.000003028 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 47 48 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04958 0.00125 0.00453 0.00797 0.00854 Eigenvalues --- 0.01044 0.01512 0.01680 0.02009 0.02171 Eigenvalues --- 0.02505 0.02803 0.02982 0.03223 0.03541 Eigenvalues --- 0.03627 0.03689 0.03737 0.04022 0.04246 Eigenvalues --- 0.04262 0.04578 0.05422 0.05790 0.05899 Eigenvalues --- 0.06341 0.06435 0.06879 0.07225 0.08330 Eigenvalues --- 0.08808 0.09644 0.09900 0.10131 0.10331 Eigenvalues --- 0.12587 0.13270 0.14242 0.16093 0.22722 Eigenvalues --- 0.27919 0.28621 0.31959 0.33937 0.34474 Eigenvalues --- 0.35211 0.39018 0.39421 0.39713 0.39823 Eigenvalues --- 0.39999 0.40346 0.40739 0.40787 0.42603 Eigenvalues --- 0.44005 0.44932 0.45345 0.48315 0.60064 Eigenvalues --- 0.63872 0.94545 0.96296 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D73 D44 1 0.61481 0.48089 0.15814 -0.13381 -0.13117 D13 D58 D10 D7 D72 1 0.12591 -0.12395 -0.12356 -0.12238 -0.11855 RFO step: Lambda0=3.979804333D-11 Lambda=-1.12050758D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008226 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 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R3 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63250 -0.00001 0.00000 -0.00002 -0.00002 2.63247 R6 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R7 4.08626 0.00000 0.00000 0.00006 0.00006 4.08632 R8 2.81669 0.00001 0.00000 0.00000 0.00000 2.81669 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08644 -0.00001 0.00000 -0.00009 -0.00009 4.08635 R11 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66166 -0.00001 0.00000 -0.00002 -0.00002 2.66165 R14 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81423 R15 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R16 2.81427 -0.00001 0.00000 -0.00005 -0.00005 2.81422 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R19 2.87800 -0.00001 0.00000 -0.00002 -0.00002 2.87798 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00001 0.00000 0.00001 0.00001 2.30654 R23 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.66258 -0.00001 0.00000 -0.00004 -0.00004 2.66254 A1 2.10011 0.00000 0.00000 0.00001 0.00001 2.10013 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A3 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 A4 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10012 A5 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09394 0.00000 0.00000 -0.00003 -0.00003 2.09391 A8 1.68877 -0.00001 0.00000 -0.00012 -0.00012 1.68866 A9 2.09295 0.00000 0.00000 0.00005 0.00005 2.09300 A10 1.71109 0.00000 0.00000 0.00001 0.00001 1.71109 A11 2.02906 0.00000 0.00000 0.00003 0.00003 2.02908 A12 1.65521 0.00000 0.00000 0.00000 0.00000 1.65521 A13 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A14 1.68865 0.00000 0.00000 -0.00004 -0.00004 1.68861 A15 2.09302 0.00000 0.00000 0.00002 0.00002 2.09303 A16 1.71113 0.00000 0.00000 -0.00003 -0.00003 1.71110 A17 2.02907 0.00000 0.00000 -0.00002 -0.00002 2.02906 A18 1.65516 0.00000 0.00000 0.00003 0.00003 1.65519 A19 1.54671 0.00000 0.00000 0.00000 0.00000 1.54670 A20 1.87754 0.00000 0.00000 0.00003 0.00003 1.87758 A21 1.74573 0.00000 0.00000 0.00000 0.00000 1.74573 A22 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20171 A23 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A24 1.86750 0.00000 0.00000 -0.00003 -0.00003 1.86747 A25 1.87759 0.00000 0.00000 -0.00003 -0.00003 1.87757 A26 1.54670 0.00000 0.00000 -0.00004 -0.00004 1.54666 A27 1.74558 0.00000 0.00000 0.00010 0.00010 1.74568 A28 2.20171 0.00000 0.00000 0.00001 0.00001 2.20172 A29 1.86745 0.00001 0.00000 0.00004 0.00004 1.86750 A30 2.10338 0.00000 0.00000 -0.00007 -0.00007 2.10331 A31 1.87545 0.00000 0.00000 0.00000 0.00000 1.87545 A32 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92131 A33 1.98198 0.00000 0.00000 0.00002 0.00002 1.98200 A34 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90378 A36 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A37 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98198 A38 1.92129 0.00000 0.00000 0.00000 0.00000 1.92129 A39 1.87547 0.00000 0.00000 0.00001 0.00001 1.87548 A40 1.91886 0.00000 0.00000 0.00003 0.00003 1.91889 A41 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90378 A42 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A43 2.35204 0.00000 0.00000 0.00000 0.00000 2.35204 A44 1.90274 -0.00001 0.00000 -0.00004 -0.00004 1.90270 A45 2.02837 0.00001 0.00000 0.00004 0.00004 2.02841 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A49 1.88432 0.00001 0.00000 0.00003 0.00003 1.88434 D1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D2 -2.97270 0.00000 0.00000 0.00001 0.00001 -2.97269 D3 2.97269 0.00000 0.00000 0.00003 0.00003 2.97272 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.01839 0.00000 0.00000 0.00001 0.00001 0.01840 D6 1.82219 0.00000 0.00000 -0.00006 -0.00006 1.82214 D7 -2.72326 0.00000 0.00000 -0.00012 -0.00012 -2.72338 D8 -2.95359 0.00000 0.00000 0.00001 0.00001 -2.95358 D9 -1.14979 0.00000 0.00000 -0.00006 -0.00006 -1.14984 D10 0.58795 0.00000 0.00000 -0.00012 -0.00012 0.58783 D11 2.95360 0.00000 0.00000 -0.00002 -0.00002 2.95357 D12 1.14982 0.00000 0.00000 0.00003 0.00003 1.14986 D13 -0.58779 0.00000 0.00000 0.00002 0.00002 -0.58777 D14 -0.01839 0.00000 0.00000 -0.00004 -0.00004 -0.01844 D15 -1.82216 0.00000 0.00000 0.00001 0.00001 -1.82215 D16 2.72341 0.00000 0.00000 0.00000 0.00000 2.72341 D17 1.00378 0.00000 0.00000 0.00015 0.00015 1.00393 D18 -3.05089 0.00000 0.00000 0.00014 0.00014 -3.05074 D19 -0.94315 0.00000 0.00000 0.00007 0.00007 -0.94308 D20 3.12709 0.00000 0.00000 0.00010 0.00010 3.12718 D21 -0.92757 0.00000 0.00000 0.00008 0.00008 -0.92749 D22 1.18016 0.00000 0.00000 0.00001 0.00001 1.18017 D23 -1.10694 0.00000 0.00000 0.00012 0.00012 -1.10681 D24 1.12158 0.00000 0.00000 0.00011 0.00011 1.12170 D25 -3.05387 0.00000 0.00000 0.00004 0.00004 -3.05383 D26 1.54454 0.00000 0.00000 0.00019 0.00019 1.54473 D27 -2.72245 0.00000 0.00000 0.00019 0.00019 -2.72226 D28 -0.56251 0.00000 0.00000 0.00019 0.00019 -0.56232 D29 -1.21147 0.00000 0.00000 0.00008 0.00008 -1.21140 D30 0.80472 0.00000 0.00000 0.00008 0.00008 0.80480 D31 2.96466 0.00000 0.00000 0.00008 0.00008 2.96474 D32 -2.98180 0.00000 0.00000 0.00006 0.00006 -2.98174 D33 -0.96561 0.00000 0.00000 0.00006 0.00006 -0.96554 D34 1.19433 0.00000 0.00000 0.00006 0.00006 1.19439 D35 3.05047 0.00000 0.00000 0.00009 0.00009 3.05056 D36 -1.00419 0.00000 0.00000 0.00009 0.00009 -1.00410 D37 0.94284 0.00000 0.00000 0.00007 0.00007 0.94290 D38 0.92720 0.00000 0.00000 0.00009 0.00009 0.92730 D39 -3.12745 0.00000 0.00000 0.00008 0.00008 -3.12737 D40 -1.18043 0.00000 0.00000 0.00006 0.00006 -1.18037 D41 -1.12197 0.00000 0.00000 0.00011 0.00011 -1.12186 D42 1.10656 0.00000 0.00000 0.00010 0.00010 1.10666 D43 3.05359 0.00000 0.00000 0.00008 0.00008 3.05367 D44 0.56207 0.00000 0.00000 0.00006 0.00006 0.56213 D45 2.72195 0.00000 0.00000 0.00009 0.00009 2.72204 D46 -1.54503 0.00000 0.00000 0.00009 0.00009 -1.54494 D47 -2.96497 0.00000 0.00000 0.00011 0.00011 -2.96486 D48 -0.80508 0.00000 0.00000 0.00014 0.00014 -0.80494 D49 1.21112 0.00000 0.00000 0.00014 0.00014 1.21126 D50 -1.19461 0.00000 0.00000 0.00009 0.00009 -1.19452 D51 0.96527 0.00000 0.00000 0.00012 0.00012 0.96539 D52 2.98148 0.00000 0.00000 0.00012 0.00012 2.98160 D53 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00010 D54 -1.77205 0.00000 0.00000 -0.00007 -0.00007 -1.77211 D55 1.86273 0.00000 0.00000 -0.00001 -0.00001 1.86272 D56 1.77249 0.00000 0.00000 -0.00012 -0.00012 1.77237 D57 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D58 -2.64820 0.00000 0.00000 0.00000 0.00000 -2.64819 D59 -1.86243 0.00000 0.00000 -0.00014 -0.00014 -1.86257 D60 2.64848 0.00000 0.00000 -0.00007 -0.00007 2.64841 D61 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D62 1.20245 0.00000 0.00000 -0.00003 -0.00003 1.20242 D63 -1.94927 0.00000 0.00000 -0.00002 -0.00002 -1.94929 D64 -0.44417 0.00000 0.00000 -0.00003 -0.00003 -0.44420 D65 2.68730 0.00000 0.00000 -0.00002 -0.00002 2.68727 D66 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12589 D67 0.00558 0.00000 0.00000 0.00000 0.00000 0.00559 D68 -1.20255 0.00000 0.00000 -0.00002 -0.00002 -1.20258 D69 1.94913 0.00000 0.00000 0.00005 0.00005 1.94918 D70 3.12580 0.00000 0.00000 -0.00005 -0.00005 3.12575 D71 -0.00570 0.00000 0.00000 0.00002 0.00002 -0.00568 D72 0.44399 0.00000 0.00000 -0.00003 -0.00003 0.44396 D73 -2.68751 0.00000 0.00000 0.00005 0.00005 -2.68746 D74 0.00028 0.00000 0.00000 -0.00016 -0.00016 0.00012 D75 -2.16093 0.00000 0.00000 -0.00017 -0.00017 -2.16110 D76 2.09134 0.00000 0.00000 -0.00017 -0.00017 2.09118 D77 -2.09074 0.00000 0.00000 -0.00016 -0.00016 -2.09090 D78 2.03123 0.00000 0.00000 -0.00017 -0.00017 2.03106 D79 0.00033 0.00000 0.00000 -0.00018 -0.00018 0.00015 D80 2.16153 0.00000 0.00000 -0.00016 -0.00016 2.16138 D81 0.00032 0.00000 0.00000 -0.00017 -0.00017 0.00016 D82 -2.03058 0.00000 0.00000 -0.00017 -0.00017 -2.03075 D83 0.00919 0.00000 0.00000 -0.00002 -0.00002 0.00918 D84 -3.12441 0.00000 0.00000 0.00004 0.00004 -3.12437 D85 -0.00915 0.00000 0.00000 0.00001 0.00001 -0.00914 D86 3.12443 0.00000 0.00000 0.00001 0.00001 3.12444 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.582670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.393 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,11) 2.1624 -DE/DX = 0.0 ! ! R8 R(5,13) 1.4905 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1625 -DE/DX = 0.0 ! ! R11 R(7,16) 1.4905 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R14 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1224 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3276 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7321 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2161 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3282 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2162 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7314 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9738 -DE/DX = 0.0 ! ! A8 A(1,5,11) 96.7595 -DE/DX = 0.0 ! ! A9 A(1,5,13) 119.9173 -DE/DX = 0.0 ! ! A10 A(6,5,11) 98.038 -DE/DX = 0.0 ! ! A11 A(6,5,13) 116.2565 -DE/DX = 0.0 ! ! A12 A(11,5,13) 94.8366 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9722 -DE/DX = 0.0 ! ! A14 A(3,7,9) 96.7523 -DE/DX = 0.0 ! ! A15 A(3,7,16) 119.9211 -DE/DX = 0.0 ! ! A16 A(8,7,9) 98.0405 -DE/DX = 0.0 ! ! A17 A(8,7,16) 116.2574 -DE/DX = 0.0 ! ! A18 A(9,7,16) 94.8338 -DE/DX = 0.0 ! ! A19 A(7,9,10) 88.6198 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5752 -DE/DX = 0.0 ! ! A21 A(7,9,20) 100.0229 -DE/DX = 0.0 ! ! A22 A(10,9,11) 126.1493 -DE/DX = 0.0 ! ! A23 A(10,9,20) 120.5081 -DE/DX = 0.0 ! ! A24 A(11,9,20) 106.9996 -DE/DX = 0.0 ! ! A25 A(5,11,9) 107.5782 -DE/DX = 0.0 ! ! A26 A(5,11,12) 88.6194 -DE/DX = 0.0 ! ! A27 A(5,11,19) 100.0141 -DE/DX = 0.0 ! ! A28 A(9,11,12) 126.1486 -DE/DX = 0.0 ! ! A29 A(9,11,19) 106.9971 -DE/DX = 0.0 ! ! A30 A(12,11,19) 120.5146 -DE/DX = 0.0 ! ! A31 A(5,13,14) 107.4554 -DE/DX = 0.0 ! ! A32 A(5,13,15) 110.0835 -DE/DX = 0.0 ! ! A33 A(5,13,16) 113.559 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4385 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.0793 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.9447 -DE/DX = 0.0 ! ! A37 A(7,16,13) 113.5601 -DE/DX = 0.0 ! ! A38 A(7,16,17) 110.0821 -DE/DX = 0.0 ! ! A39 A(7,16,18) 107.4566 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9426 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0799 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4391 -DE/DX = 0.0 ! ! A43 A(11,19,22) 134.7618 -DE/DX = 0.0 ! ! A44 A(11,19,23) 109.0192 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.2168 -DE/DX = 0.0 ! ! A46 A(9,20,21) 134.762 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.018 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.2179 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9633 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3232 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3227 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0535 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 104.404 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -156.0312 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2285 -DE/DX = 0.0 ! ! D9 D(3,1,5,11) -65.878 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 33.6868 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2286 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) 65.8801 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -33.6778 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0538 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -104.4023 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 156.0398 -DE/DX = 0.0 ! ! D17 D(1,5,11,9) 57.5121 -DE/DX = 0.0 ! ! D18 D(1,5,11,12) -174.8029 -DE/DX = 0.0 ! ! D19 D(1,5,11,19) -54.0387 -DE/DX = 0.0 ! ! D20 D(6,5,11,9) 179.169 -DE/DX = 0.0 ! ! D21 D(6,5,11,12) -53.1461 -DE/DX = 0.0 ! ! D22 D(6,5,11,19) 67.6182 -DE/DX = 0.0 ! ! D23 D(13,5,11,9) -63.4229 -DE/DX = 0.0 ! ! D24 D(13,5,11,12) 64.262 -DE/DX = 0.0 ! ! D25 D(13,5,11,19) -174.9737 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 88.4956 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -155.9849 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) -32.2296 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -69.4122 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 46.1073 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) 169.8626 -DE/DX = 0.0 ! ! D32 D(11,5,13,14) -170.8448 -DE/DX = 0.0 ! ! D33 D(11,5,13,15) -55.3253 -DE/DX = 0.0 ! ! D34 D(11,5,13,16) 68.4301 -DE/DX = 0.0 ! ! D35 D(3,7,9,10) 174.7789 -DE/DX = 0.0 ! ! D36 D(3,7,9,11) -57.5358 -DE/DX = 0.0 ! ! D37 D(3,7,9,20) 54.0205 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 53.1249 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -179.1898 -DE/DX = 0.0 ! ! D40 D(8,7,9,20) -67.6335 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -64.284 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 63.4013 -DE/DX = 0.0 ! ! D43 D(16,7,9,20) 174.9576 -DE/DX = 0.0 ! ! D44 D(3,7,16,13) 32.204 -DE/DX = 0.0 ! ! D45 D(3,7,16,17) 155.9563 -DE/DX = 0.0 ! ! D46 D(3,7,16,18) -88.5235 -DE/DX = 0.0 ! ! D47 D(8,7,16,13) -169.8802 -DE/DX = 0.0 ! ! D48 D(8,7,16,17) -46.128 -DE/DX = 0.0 ! ! D49 D(8,7,16,18) 69.3922 -DE/DX = 0.0 ! ! D50 D(9,7,16,13) -68.4462 -DE/DX = 0.0 ! ! D51 D(9,7,16,17) 55.3061 -DE/DX = 0.0 ! ! D52 D(9,7,16,18) 170.8263 -DE/DX = 0.0 ! ! D53 D(7,9,11,5) 0.0136 -DE/DX = 0.0 ! ! D54 D(7,9,11,12) -101.5307 -DE/DX = 0.0 ! ! D55 D(7,9,11,19) 106.7266 -DE/DX = 0.0 ! ! D56 D(10,9,11,5) 101.5565 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0121 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) -151.7305 -DE/DX = 0.0 ! ! D59 D(20,9,11,5) -106.7092 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) 151.7465 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.0038 -DE/DX = 0.0 ! ! D62 D(7,9,20,21) 68.8954 -DE/DX = 0.0 ! ! D63 D(7,9,20,23) -111.6847 -DE/DX = 0.0 ! ! D64 D(10,9,20,21) -25.449 -DE/DX = 0.0 ! ! D65 D(10,9,20,23) 153.9709 -DE/DX = 0.0 ! ! D66 D(11,9,20,21) -179.1 -DE/DX = 0.0 ! ! D67 D(11,9,20,23) 0.3199 -DE/DX = 0.0 ! ! D68 D(5,11,19,22) -68.9013 -DE/DX = 0.0 ! ! D69 D(5,11,19,23) 111.6771 -DE/DX = 0.0 ! ! D70 D(9,11,19,22) 179.0952 -DE/DX = 0.0 ! ! D71 D(9,11,19,23) -0.3264 -DE/DX = 0.0 ! ! D72 D(12,11,19,22) 25.4387 -DE/DX = 0.0 ! ! D73 D(12,11,19,23) -153.9829 -DE/DX = 0.0 ! ! D74 D(5,13,16,7) 0.0159 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) -123.8123 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) 119.8252 -DE/DX = 0.0 ! ! D77 D(14,13,16,7) -119.7907 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 116.3811 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 0.0186 -DE/DX = 0.0 ! ! D80 D(15,13,16,7) 123.8468 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) 0.0186 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -116.3439 -DE/DX = 0.0 ! ! D83 D(11,19,23,20) 0.5267 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -179.0155 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5243 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 179.0166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188351 0.907142 1.112981 2 1 0 -3.086061 0.698928 0.511187 3 6 0 -1.747765 2.221024 1.291511 4 1 0 -2.294976 3.058022 0.831743 5 6 0 -1.358688 -0.128940 1.535801 6 1 0 -1.589102 -1.169260 1.253232 7 6 0 -0.502731 2.423624 1.882654 8 1 0 -0.047641 3.427653 1.877854 9 6 0 0.677530 1.548978 0.295777 10 1 0 1.578603 1.859936 0.830443 11 6 0 0.233521 0.224443 0.116022 12 1 0 0.728031 -0.677138 0.486291 13 6 0 -0.497115 0.052276 2.738520 14 1 0 -1.101146 -0.258531 3.636677 15 1 0 0.382381 -0.643481 2.690984 16 6 0 -0.016712 1.484353 2.932996 17 1 0 1.104347 1.508643 2.982899 18 1 0 -0.388223 1.865699 3.925311 19 6 0 -0.541588 0.193866 -1.155246 20 6 0 0.176845 2.337250 -0.864291 21 8 0 0.273990 3.501190 -1.218663 22 8 0 -1.125251 -0.673354 -1.785365 23 8 0 -0.559752 1.487530 -1.713179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.397238 2.171801 0.000000 4 H 2.171807 2.508763 1.100633 0.000000 5 C 1.393048 2.172330 2.394449 3.395447 0.000000 6 H 2.165691 2.506321 3.394210 4.306486 1.102362 7 C 2.394458 3.395451 1.393057 2.172330 2.714507 8 H 3.394208 4.306474 2.165681 2.506291 3.805943 9 C 3.048451 3.864402 2.706509 3.376428 2.915348 10 H 3.895842 4.817567 3.377527 4.054630 3.616744 11 C 2.706561 3.376524 3.048542 3.864547 2.162356 12 H 3.377569 4.054809 3.895804 4.817606 2.399248 13 C 2.496688 3.475890 2.891613 3.987807 1.490530 14 H 2.984938 3.824304 3.473631 4.504710 2.120566 15 H 3.391635 4.310877 3.834245 4.932153 2.151864 16 C 2.891651 3.987851 2.496738 3.475944 2.521065 17 H 3.834092 4.931990 3.391581 4.310852 3.292767 18 H 3.473974 4.505100 2.985215 3.824592 3.260390 19 C 2.892308 3.083250 3.398655 3.902036 2.830829 20 C 3.398377 3.901614 2.892250 3.083170 3.768341 21 O 4.269516 4.704784 3.468038 3.316647 4.840511 22 O 3.468221 3.316939 4.269908 4.705388 3.373577 23 O 3.313060 3.457157 3.313239 3.457466 3.715797 6 7 8 9 10 6 H 0.000000 7 C 3.805941 0.000000 8 H 4.888545 1.102364 0.000000 9 C 3.666491 2.162453 2.560911 0.000000 10 H 4.403309 2.399342 2.489875 1.092929 0.000000 11 C 2.560783 2.915382 3.666560 1.408492 2.234833 12 H 2.489877 3.616535 4.403116 2.234824 2.697899 13 C 2.211485 2.521076 3.512256 3.096272 3.349179 14 H 2.597757 3.260161 4.217972 4.194328 4.420849 15 H 2.496060 3.293015 4.173755 3.260522 3.340607 16 C 3.512219 1.490524 2.211492 2.727833 2.665863 17 H 4.173438 2.151843 2.496157 2.721108 2.231904 18 H 4.218186 2.120575 2.597648 3.796005 3.666967 19 C 2.959081 3.768576 4.461061 2.329817 3.348725 20 C 4.460727 2.831075 2.959515 1.489233 2.250527 21 O 5.603077 3.373812 3.114044 2.503499 2.931649 22 O 3.113543 4.840781 5.603453 3.538351 4.535508 23 O 4.113111 3.716119 4.113619 2.360201 3.343839 11 12 13 14 15 11 C 0.000000 12 H 1.092926 0.000000 13 C 2.727814 2.665626 0.000000 14 H 3.796000 3.666885 1.126117 0.000000 15 H 2.721375 2.231877 1.122431 1.800936 0.000000 16 C 3.096019 3.348589 1.522974 2.169978 2.178422 17 H 3.259831 3.339507 2.178396 2.900781 2.288687 18 H 4.194159 4.420282 2.169984 2.259186 2.900582 19 C 1.489245 2.250606 3.896593 4.845647 4.043310 20 C 2.329845 3.348793 4.319209 5.350705 4.644026 21 O 3.538374 4.535576 5.305554 6.292918 5.698718 22 O 2.503512 2.931739 4.624568 5.437940 4.723510 23 O 2.360221 3.343926 4.677766 5.653565 4.982516 16 17 18 19 20 16 C 0.000000 17 H 1.122432 0.000000 18 H 1.126114 1.800943 0.000000 19 C 4.319095 4.643489 5.350757 0.000000 20 C 3.896702 4.043231 4.845817 2.279232 0.000000 21 O 4.624761 4.723649 5.438182 3.406990 1.220562 22 O 5.305421 5.698119 6.292997 1.220566 3.406989 23 O 4.677804 4.982251 5.653760 1.408966 1.408976 21 22 23 21 O 0.000000 22 O 4.439127 0.000000 23 O 2.234838 2.234819 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 0.846076 -0.698382 1.436174 2 1 0 0.348956 -1.253977 2.245852 3 6 0 0.846229 0.698857 1.435988 4 1 0 0.349233 1.254787 2.245512 5 6 0 1.303270 -1.357215 0.297097 6 1 0 1.153086 -2.444229 0.191998 7 6 0 1.303578 1.357293 0.296734 8 1 0 1.153620 2.444315 0.191375 9 6 0 -0.277366 0.704230 -1.026266 10 1 0 0.142101 1.348936 -1.802729 11 6 0 -0.277313 -0.704261 -1.026230 12 1 0 0.142370 -1.348963 -1.802577 13 6 0 2.401672 -0.761686 -0.515636 14 1 0 3.376168 -1.129707 -0.087782 15 1 0 2.352637 -1.144816 -1.569513 16 6 0 2.401711 0.761289 -0.516006 17 1 0 2.352353 1.143871 -1.570069 18 1 0 3.376358 1.129479 -0.088651 19 6 0 -1.466973 -1.139626 -0.243275 20 6 0 -1.466981 1.139606 -0.243271 21 8 0 -1.949435 2.219553 0.057934 22 8 0 -1.949445 -2.219574 0.057917 23 8 0 -2.154907 -0.000020 0.218490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577828 0.8581035 0.6509634 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150344 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847287 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083456 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861274 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 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206900 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826725 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 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909902 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900619 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 3.678891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678886 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265259 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258666 Mulliken charges: 1 1 C -0.150344 2 H 0.152713 3 C -0.150351 4 H 0.152714 5 C -0.083456 6 H 0.138726 7 C -0.083421 8 H 0.138722 9 C -0.206900 10 H 0.173269 11 C -0.206857 12 H 0.173275 13 C -0.140039 14 H 0.099376 15 H 0.090100 16 C -0.140039 17 H 0.090098 18 H 0.099381 19 C 0.321109 20 C 0.321114 21 O -0.265259 22 O -0.265266 23 O -0.258666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002369 3 C 0.002364 5 C 0.055270 7 C 0.055301 9 C -0.033632 11 C -0.033583 13 C 0.049437 16 C 0.049441 19 C 0.321109 20 C 0.321114 21 O -0.265259 22 O -0.265266 23 O -0.258666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0002 Z= -1.9280 Tot= 6.1661 N-N= 4.686220454755D+02 E-N=-8.394475484968D+02 KE=-4.711704558181D+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,-2.1883513166,0.907142164,1.11 29807634|H,-3.0860608498,0.6989281865,0.5111869192|C,-1.7477647996,2.2 210240057,1.2915109495|H,-2.2949760272,3.0580218259,0.8317425392|C,-1. 3586880512,-0.1289396213,1.5358013314|H,-1.5891018569,-1.1692598448,1. 2532316974|C,-0.5027307454,2.4236236259,1.8826539962|H,-0.0476405252,3 .427653393,1.8778543103|C,0.6775304686,1.5489777112,0.2957769037|H,1.5 786027717,1.8599362366,0.8304425302|C,0.2335212435,0.2244429431,0.1160 216004|H,0.7280309932,-0.6771381867,0.4862914559|C,-0.4971151125,0.052 2764716,2.7385196674|H,-1.1011455331,-0.2585309481,3.63667683|H,0.3823 805691,-0.6434807956,2.6909837841|C,-0.016711986,1.484352893,2.9329963 56|H,1.1043474084,1.5086434025,2.9828992801|H,-0.3882229272,1.86569914 98,3.9253105454|C,-0.5415883234,0.1938659562,-1.1552463317|C,0.1768452 821,2.3372503235,-0.8642905038|O,0.2739895433,3.50119013,-1.218662879| O,-1.1252512658,-0.6733540009,-1.7853648189|O,-0.5597518399,1.48752954 88,-1.7131789864||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMS D=7.510e-009|RMSF=6.523e-006|Dipole=0.5191438,-0.4887059,2.3187787|PG= C01 [X(C10H10O3)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:32:46 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\4 endo TS opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1883513166,0.907142164,1.1129807634 H,0,-3.0860608498,0.6989281865,0.5111869192 C,0,-1.7477647996,2.2210240057,1.2915109495 H,0,-2.2949760272,3.0580218259,0.8317425392 C,0,-1.3586880512,-0.1289396213,1.5358013314 H,0,-1.5891018569,-1.1692598448,1.2532316974 C,0,-0.5027307454,2.4236236259,1.8826539962 H,0,-0.0476405252,3.427653393,1.8778543103 C,0,0.6775304686,1.5489777112,0.2957769037 H,0,1.5786027717,1.8599362366,0.8304425302 C,0,0.2335212435,0.2244429431,0.1160216004 H,0,0.7280309932,-0.6771381867,0.4862914559 C,0,-0.4971151125,0.0522764716,2.7385196674 H,0,-1.1011455331,-0.2585309481,3.63667683 H,0,0.3823805691,-0.6434807956,2.6909837841 C,0,-0.016711986,1.484352893,2.932996356 H,0,1.1043474084,1.5086434025,2.9828992801 H,0,-0.3882229272,1.8656991498,3.9253105454 C,0,-0.5415883234,0.1938659562,-1.1552463317 C,0,0.1768452821,2.3372503235,-0.8642905038 O,0,0.2739895433,3.50119013,-1.218662879 O,0,-1.1252512658,-0.6733540009,-1.7853648189 O,0,-0.5597518399,1.4875295488,-1.7131789864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.393 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.1624 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1625 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3276 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7321 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.2161 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3282 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.2162 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7314 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9738 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 96.7595 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 119.9173 calculate D2E/DX2 analytically ! ! A10 A(6,5,11) 98.038 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 116.2565 calculate D2E/DX2 analytically ! ! A12 A(11,5,13) 94.8366 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9722 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 96.7523 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 119.9211 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 98.0405 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 116.2574 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 94.8338 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 88.6198 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.5752 calculate D2E/DX2 analytically ! ! A21 A(7,9,20) 100.0229 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 126.1493 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 120.5081 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 106.9996 calculate D2E/DX2 analytically ! ! A25 A(5,11,9) 107.5782 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 88.6194 calculate D2E/DX2 analytically ! ! A27 A(5,11,19) 100.0141 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 126.1486 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 106.9971 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 120.5146 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 107.4554 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 110.0835 calculate D2E/DX2 analytically ! ! A33 A(5,13,16) 113.559 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4385 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.0793 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.9447 calculate D2E/DX2 analytically ! ! A37 A(7,16,13) 113.5601 calculate D2E/DX2 analytically ! ! A38 A(7,16,17) 110.0821 calculate D2E/DX2 analytically ! ! A39 A(7,16,18) 107.4566 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9426 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0799 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4391 calculate D2E/DX2 analytically ! ! A43 A(11,19,22) 134.7618 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 109.0192 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 116.2168 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 134.762 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 109.018 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.2179 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9633 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3232 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3227 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.0535 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 104.404 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -156.0312 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.2285 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,11) -65.878 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 33.6868 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.2286 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) 65.8801 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) -33.6778 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.0538 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) -104.4023 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) 156.0398 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,9) 57.5121 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,12) -174.8029 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,19) -54.0387 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,9) 179.169 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,12) -53.1461 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,19) 67.6182 calculate D2E/DX2 analytically ! ! D23 D(13,5,11,9) -63.4229 calculate D2E/DX2 analytically ! ! D24 D(13,5,11,12) 64.262 calculate D2E/DX2 analytically ! ! D25 D(13,5,11,19) -174.9737 calculate D2E/DX2 analytically ! ! D26 D(1,5,13,14) 88.4956 calculate D2E/DX2 analytically ! ! D27 D(1,5,13,15) -155.9849 calculate D2E/DX2 analytically ! ! D28 D(1,5,13,16) -32.2296 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) -69.4122 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) 46.1073 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,16) 169.8626 calculate D2E/DX2 analytically ! ! D32 D(11,5,13,14) -170.8448 calculate D2E/DX2 analytically ! ! D33 D(11,5,13,15) -55.3253 calculate D2E/DX2 analytically ! ! D34 D(11,5,13,16) 68.4301 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 174.7789 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -57.5358 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,20) 54.0205 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 53.1249 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -179.1898 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,20) -67.6335 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -64.284 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 63.4013 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,20) 174.9576 calculate D2E/DX2 analytically ! ! D44 D(3,7,16,13) 32.204 calculate D2E/DX2 analytically ! ! D45 D(3,7,16,17) 155.9563 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,18) -88.5235 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,13) -169.8802 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,17) -46.128 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,18) 69.3922 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,13) -68.4462 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,17) 55.3061 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,18) 170.8263 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,5) 0.0136 calculate D2E/DX2 analytically ! ! D54 D(7,9,11,12) -101.5307 calculate D2E/DX2 analytically ! ! D55 D(7,9,11,19) 106.7266 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,5) 101.5565 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 0.0121 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) -151.7305 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,5) -106.7092 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) 151.7465 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) 0.0038 calculate D2E/DX2 analytically ! ! D62 D(7,9,20,21) 68.8954 calculate D2E/DX2 analytically ! ! D63 D(7,9,20,23) -111.6847 calculate D2E/DX2 analytically ! ! D64 D(10,9,20,21) -25.449 calculate D2E/DX2 analytically ! ! D65 D(10,9,20,23) 153.9709 calculate D2E/DX2 analytically ! ! D66 D(11,9,20,21) -179.1 calculate D2E/DX2 analytically ! ! D67 D(11,9,20,23) 0.3199 calculate D2E/DX2 analytically ! ! D68 D(5,11,19,22) -68.9013 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,23) 111.6771 calculate D2E/DX2 analytically ! ! D70 D(9,11,19,22) 179.0952 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,23) -0.3264 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,22) 25.4387 calculate D2E/DX2 analytically ! ! D73 D(12,11,19,23) -153.9829 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,7) 0.0159 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) -123.8123 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) 119.8252 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,7) -119.7907 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 116.3811 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 0.0186 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,7) 123.8468 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) 0.0186 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -116.3439 calculate D2E/DX2 analytically ! ! D83 D(11,19,23,20) 0.5267 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -179.0155 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -0.5243 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 179.0166 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 -2.188351 0.907142 1.112981 2 1 0 -3.086061 0.698928 0.511187 3 6 0 -1.747765 2.221024 1.291511 4 1 0 -2.294976 3.058022 0.831743 5 6 0 -1.358688 -0.128940 1.535801 6 1 0 -1.589102 -1.169260 1.253232 7 6 0 -0.502731 2.423624 1.882654 8 1 0 -0.047641 3.427653 1.877854 9 6 0 0.677530 1.548978 0.295777 10 1 0 1.578603 1.859936 0.830443 11 6 0 0.233521 0.224443 0.116022 12 1 0 0.728031 -0.677138 0.486291 13 6 0 -0.497115 0.052276 2.738520 14 1 0 -1.101146 -0.258531 3.636677 15 1 0 0.382381 -0.643481 2.690984 16 6 0 -0.016712 1.484353 2.932996 17 1 0 1.104347 1.508643 2.982899 18 1 0 -0.388223 1.865699 3.925311 19 6 0 -0.541588 0.193866 -1.155246 20 6 0 0.176845 2.337250 -0.864291 21 8 0 0.273990 3.501190 -1.218663 22 8 0 -1.125251 -0.673354 -1.785365 23 8 0 -0.559752 1.487530 -1.713179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.397238 2.171801 0.000000 4 H 2.171807 2.508763 1.100633 0.000000 5 C 1.393048 2.172330 2.394449 3.395447 0.000000 6 H 2.165691 2.506321 3.394210 4.306486 1.102362 7 C 2.394458 3.395451 1.393057 2.172330 2.714507 8 H 3.394208 4.306474 2.165681 2.506291 3.805943 9 C 3.048451 3.864402 2.706509 3.376428 2.915348 10 H 3.895842 4.817567 3.377527 4.054630 3.616744 11 C 2.706561 3.376524 3.048542 3.864547 2.162356 12 H 3.377569 4.054809 3.895804 4.817606 2.399248 13 C 2.496688 3.475890 2.891613 3.987807 1.490530 14 H 2.984938 3.824304 3.473631 4.504710 2.120566 15 H 3.391635 4.310877 3.834245 4.932153 2.151864 16 C 2.891651 3.987851 2.496738 3.475944 2.521065 17 H 3.834092 4.931990 3.391581 4.310852 3.292767 18 H 3.473974 4.505100 2.985215 3.824592 3.260390 19 C 2.892308 3.083250 3.398655 3.902036 2.830829 20 C 3.398377 3.901614 2.892250 3.083170 3.768341 21 O 4.269516 4.704784 3.468038 3.316647 4.840511 22 O 3.468221 3.316939 4.269908 4.705388 3.373577 23 O 3.313060 3.457157 3.313239 3.457466 3.715797 6 7 8 9 10 6 H 0.000000 7 C 3.805941 0.000000 8 H 4.888545 1.102364 0.000000 9 C 3.666491 2.162453 2.560911 0.000000 10 H 4.403309 2.399342 2.489875 1.092929 0.000000 11 C 2.560783 2.915382 3.666560 1.408492 2.234833 12 H 2.489877 3.616535 4.403116 2.234824 2.697899 13 C 2.211485 2.521076 3.512256 3.096272 3.349179 14 H 2.597757 3.260161 4.217972 4.194328 4.420849 15 H 2.496060 3.293015 4.173755 3.260522 3.340607 16 C 3.512219 1.490524 2.211492 2.727833 2.665863 17 H 4.173438 2.151843 2.496157 2.721108 2.231904 18 H 4.218186 2.120575 2.597648 3.796005 3.666967 19 C 2.959081 3.768576 4.461061 2.329817 3.348725 20 C 4.460727 2.831075 2.959515 1.489233 2.250527 21 O 5.603077 3.373812 3.114044 2.503499 2.931649 22 O 3.113543 4.840781 5.603453 3.538351 4.535508 23 O 4.113111 3.716119 4.113619 2.360201 3.343839 11 12 13 14 15 11 C 0.000000 12 H 1.092926 0.000000 13 C 2.727814 2.665626 0.000000 14 H 3.796000 3.666885 1.126117 0.000000 15 H 2.721375 2.231877 1.122431 1.800936 0.000000 16 C 3.096019 3.348589 1.522974 2.169978 2.178422 17 H 3.259831 3.339507 2.178396 2.900781 2.288687 18 H 4.194159 4.420282 2.169984 2.259186 2.900582 19 C 1.489245 2.250606 3.896593 4.845647 4.043310 20 C 2.329845 3.348793 4.319209 5.350705 4.644026 21 O 3.538374 4.535576 5.305554 6.292918 5.698718 22 O 2.503512 2.931739 4.624568 5.437940 4.723510 23 O 2.360221 3.343926 4.677766 5.653565 4.982516 16 17 18 19 20 16 C 0.000000 17 H 1.122432 0.000000 18 H 1.126114 1.800943 0.000000 19 C 4.319095 4.643489 5.350757 0.000000 20 C 3.896702 4.043231 4.845817 2.279232 0.000000 21 O 4.624761 4.723649 5.438182 3.406990 1.220562 22 O 5.305421 5.698119 6.292997 1.220566 3.406989 23 O 4.677804 4.982251 5.653760 1.408966 1.408976 21 22 23 21 O 0.000000 22 O 4.439127 0.000000 23 O 2.234838 2.234819 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 0.846076 -0.698382 1.436174 2 1 0 0.348956 -1.253977 2.245852 3 6 0 0.846229 0.698857 1.435988 4 1 0 0.349233 1.254787 2.245512 5 6 0 1.303270 -1.357215 0.297097 6 1 0 1.153086 -2.444229 0.191998 7 6 0 1.303578 1.357293 0.296734 8 1 0 1.153620 2.444315 0.191375 9 6 0 -0.277366 0.704230 -1.026266 10 1 0 0.142101 1.348936 -1.802729 11 6 0 -0.277313 -0.704261 -1.026230 12 1 0 0.142370 -1.348963 -1.802577 13 6 0 2.401672 -0.761686 -0.515636 14 1 0 3.376168 -1.129707 -0.087782 15 1 0 2.352637 -1.144816 -1.569513 16 6 0 2.401711 0.761289 -0.516006 17 1 0 2.352353 1.143871 -1.570069 18 1 0 3.376358 1.129479 -0.088651 19 6 0 -1.466973 -1.139626 -0.243275 20 6 0 -1.466981 1.139606 -0.243271 21 8 0 -1.949435 2.219553 0.057934 22 8 0 -1.949445 -2.219574 0.057917 23 8 0 -2.154907 -0.000020 0.218490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577828 0.8581035 0.6509634 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 468.6220454755 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\4 endo 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) = -0.515047954205E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150344 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847287 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083456 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861274 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 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206900 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826725 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 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909902 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900619 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 3.678891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678886 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265259 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258666 Mulliken charges: 1 1 C -0.150344 2 H 0.152713 3 C -0.150351 4 H 0.152714 5 C -0.083456 6 H 0.138726 7 C -0.083421 8 H 0.138722 9 C -0.206900 10 H 0.173269 11 C -0.206857 12 H 0.173275 13 C -0.140039 14 H 0.099376 15 H 0.090100 16 C -0.140039 17 H 0.090098 18 H 0.099381 19 C 0.321109 20 C 0.321114 21 O -0.265259 22 O -0.265266 23 O -0.258666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002369 3 C 0.002363 5 C 0.055270 7 C 0.055301 9 C -0.033632 11 C -0.033583 13 C 0.049437 16 C 0.049441 19 C 0.321109 20 C 0.321114 21 O -0.265259 22 O -0.265266 23 O -0.258666 APT charges: 1 1 C -0.188928 2 H 0.147453 3 C -0.189015 4 H 0.147453 5 C -0.066621 6 H 0.098177 7 C -0.066506 8 H 0.098167 9 C -0.150702 10 H 0.116796 11 C -0.150645 12 H 0.116805 13 C -0.041873 14 H 0.050492 15 H 0.036082 16 C -0.041912 17 H 0.036077 18 H 0.050504 19 C 1.114974 20 C 1.114983 21 O -0.711007 22 O -0.711019 23 O -0.809737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041475 3 C -0.041563 5 C 0.031556 7 C 0.031661 9 C -0.033906 11 C -0.033840 13 C 0.044701 16 C 0.044670 19 C 1.114974 20 C 1.114983 21 O -0.711007 22 O -0.711019 23 O -0.809737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0002 Z= -1.9280 Tot= 6.1661 N-N= 4.686220454755D+02 E-N=-8.394475485012D+02 KE=-4.711704558287D+01 Exact polarizability: 98.585 0.003 121.593 0.850 -0.001 82.631 Approx polarizability: 66.323 0.003 116.029 0.816 -0.001 72.230 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 --- -806.3807 -1.2193 -1.1424 -0.2944 -0.0104 0.6614 Low frequencies --- 1.7244 62.4296 111.7431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5142142 23.5757401 8.9857433 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 -- -806.3807 62.4296 111.7431 Red. masses -- 6.7023 4.3331 6.8015 Frc consts -- 2.5678 0.0100 0.0500 IR Inten -- 71.5827 1.5335 3.4387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 5 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 8 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 13 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 16 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 17 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 18 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.21 -0.01 -0.15 22 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.20 0.01 -0.15 23 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.6009 166.3836 188.0717 Red. masses -- 7.1835 15.5190 2.2255 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2326 0.9923 0.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 2 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 3 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 5 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 6 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 7 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 8 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 11 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 12 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 13 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 14 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 15 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 16 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 17 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 18 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 221.7688 241.4391 340.3398 Red. masses -- 4.0736 3.2210 3.0427 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6933 0.6168 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 2 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 4 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 5 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 6 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 7 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 8 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 10 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 11 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 12 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 13 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 14 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 15 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 16 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 17 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 18 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 19 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 20 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 21 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 23 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.2891 447.5350 492.3769 Red. masses -- 10.8466 7.7058 2.1133 Frc consts -- 0.9835 0.9093 0.3019 IR Inten -- 18.4982 0.2202 0.3110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 3 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 4 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 5 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 6 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 7 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 8 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 9 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 10 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 11 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 12 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 13 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 14 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 15 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 16 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 17 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 18 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 22 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 23 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6529 583.1965 600.5879 Red. masses -- 6.4140 5.5391 5.4330 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8657 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.00 5 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 6 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 7 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 8 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 9 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 10 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 11 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 12 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 13 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 14 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 15 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 16 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 17 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 18 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 22 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8591 698.3347 732.3149 Red. masses -- 7.2710 12.1322 5.9007 Frc consts -- 1.9684 3.4859 1.8645 IR Inten -- 6.6278 1.3970 5.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 3 6 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 4 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 5 6 0.03 -0.11 0.02 0.00 0.02 0.00 0.03 0.01 0.02 6 1 0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 7 6 0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 8 1 0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 9 6 0.05 0.03 0.11 -0.11 0.03 0.04 0.22 0.17 0.11 10 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 11 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 12 1 0.31 0.09 0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 13 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 14 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 15 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 16 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 17 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 18 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 19 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 21 8 0.05 0.06 0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 22 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 23 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3470 800.3299 801.8185 Red. masses -- 6.3595 1.2578 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2967 0.9904 62.4942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 4 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 7 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 11 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 12 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 13 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 16 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 17 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 18 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 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 -- 879.6661 895.8352 974.0067 Red. masses -- 1.5250 1.1396 1.5954 Frc consts -- 0.6953 0.5388 0.8918 IR Inten -- 1.6572 15.7578 0.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 2 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 3 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 4 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 5 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 6 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 7 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 8 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 9 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 12 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 13 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 14 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 15 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 16 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 17 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 18 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 19 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 0.00 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 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7540 982.9083 995.1549 Red. masses -- 1.3121 1.4265 1.8999 Frc consts -- 0.7436 0.8120 1.1086 IR Inten -- 1.7851 6.1690 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 2 1 -0.19 0.01 -0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 5 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 6 1 0.38 -0.05 0.23 0.19 -0.03 0.14 0.26 0.06 0.14 7 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 8 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 9 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 11 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 12 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.34 -0.15 0.31 13 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 14 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 15 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 16 6 -0.01 -0.03 0.03 0.02 0.00 0.01 0.00 -0.04 0.08 17 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 18 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 19 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 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 28 29 30 A A A Frequencies -- 1058.7325 1060.4001 1071.3614 Red. masses -- 2.1779 1.6522 1.9843 Frc consts -- 1.4383 1.0946 1.3419 IR Inten -- 1.7677 2.3279 7.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 2 1 0.09 -0.16 -0.08 0.03 -0.20 -0.17 -0.03 0.02 -0.02 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 5 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 6 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 7 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 8 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 -0.04 -0.03 -0.04 9 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 10 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 11 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 12 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 13 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 14 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 15 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 16 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 17 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 18 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 19 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 21 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.0527 1099.5244 1099.7088 Red. masses -- 1.6029 2.3237 1.7799 Frc consts -- 1.1304 1.6552 1.2682 IR Inten -- 5.1874 7.7854 13.9658 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 0.01 0.00 0.05 2 1 0.02 -0.03 -0.01 0.00 -0.02 -0.01 -0.14 0.34 0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 4 1 0.02 0.03 -0.01 -0.01 0.01 0.00 0.14 0.34 -0.19 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 6 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 7 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 8 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 9 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 10 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 -0.01 -0.13 -0.14 11 6 0.11 -0.03 -0.07 0.12 0.01 -0.10 -0.04 0.02 -0.01 12 1 -0.27 -0.55 0.16 0.42 0.43 -0.28 0.02 -0.12 0.14 13 6 -0.03 0.03 0.02 -0.01 0.02 0.01 0.10 0.01 -0.02 14 1 0.05 0.19 -0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 15 1 -0.06 -0.05 0.05 0.01 0.03 0.00 0.08 0.25 -0.10 16 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 17 1 -0.06 0.05 0.05 0.01 -0.04 -0.01 -0.08 0.25 0.10 18 1 0.05 -0.19 -0.01 0.01 -0.03 -0.04 -0.23 0.18 0.22 19 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 20 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 21 8 -0.02 0.06 0.02 -0.04 0.06 0.02 0.00 0.02 0.00 22 8 -0.02 -0.06 0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 23 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 34 35 36 A A A Frequencies -- 1165.4622 1170.7348 1182.0134 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6779 1.5647 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 3 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 4 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 5 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 6 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 7 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 8 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 13 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 14 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 16 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 17 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 18 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 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 37 38 39 A A A Frequencies -- 1201.5431 1204.0927 1208.8923 Red. masses -- 1.4138 1.1508 3.0582 Frc consts -- 1.2026 0.9831 2.6333 IR Inten -- 1.1218 33.4818 233.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 3 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 5 6 0.03 0.08 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 6 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 7 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 8 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 9 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 10 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 11 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 12 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.16 13 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 14 1 -0.13 -0.12 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 15 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 16 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 17 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 18 1 -0.13 0.11 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 19 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4196 1306.5310 1335.6754 Red. masses -- 1.1164 2.8465 1.3215 Frc consts -- 1.0121 2.8628 1.3891 IR Inten -- 2.6949 10.9475 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 1 -0.02 0.04 0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 3 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 4 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 5 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 6 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 7 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 8 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 9 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 11 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 13 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 14 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 15 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 17 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 18 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 19 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4391 1391.4521 1403.8600 Red. masses -- 1.1229 7.5742 1.4344 Frc consts -- 1.2809 8.6402 1.6655 IR Inten -- 4.7062 205.5718 10.5229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 1 -0.01 0.04 0.02 0.00 0.00 0.02 0.01 0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 1 0.01 0.04 -0.03 0.00 0.02 0.00 0.01 -0.04 0.00 5 6 0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.04 0.00 6 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.10 0.04 -0.10 7 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 8 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 9 6 0.01 0.00 0.00 -0.11 0.02 0.08 0.00 0.00 0.01 10 1 -0.02 0.01 -0.01 -0.23 0.24 0.18 -0.04 0.02 0.00 11 6 0.00 0.00 0.00 -0.11 -0.02 0.08 0.00 0.00 0.01 12 1 0.04 0.03 0.00 -0.21 -0.23 0.18 -0.04 -0.02 0.00 13 6 0.03 -0.05 -0.02 0.03 -0.01 -0.02 -0.08 -0.08 0.06 14 1 -0.07 0.25 0.41 -0.04 0.15 0.24 0.11 -0.17 -0.42 15 1 -0.43 0.24 -0.08 -0.26 0.12 -0.04 0.48 -0.12 0.03 16 6 -0.03 -0.05 0.02 0.01 -0.02 -0.01 -0.08 0.08 0.05 17 1 0.44 0.24 0.09 -0.03 0.01 0.01 0.48 0.12 0.03 18 1 0.07 0.26 -0.42 0.00 -0.01 0.03 0.11 0.17 -0.42 19 6 -0.01 0.01 0.01 0.33 -0.21 -0.23 0.02 -0.01 -0.01 20 6 -0.01 -0.01 0.01 0.33 0.21 -0.23 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 -0.27 0.00 0.18 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.2277 1441.4124 1480.0293 Red. masses -- 2.0994 2.3168 5.6587 Frc consts -- 2.4529 2.8361 7.3031 IR Inten -- 1.5273 3.1191 98.1942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 2 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 4 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 5 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 6 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 7 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 8 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 10 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 12 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 13 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 14 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 15 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 16 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 17 1 0.21 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 18 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9586 1672.4947 1695.3748 Red. masses -- 4.5392 9.5411 8.4342 Frc consts -- 6.3835 15.7245 14.2832 IR Inten -- 2.8006 13.5547 18.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 4 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 5 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 7 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 8 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.00 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 12 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 13 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 16 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 17 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 18 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 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 -- 2099.3647 2175.7907 2985.5555 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1673 35.9186 5.7043 IR Inten -- 616.7749 199.7807 0.5080 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 0.01 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 -0.01 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 0.01 -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 0.00 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 -0.06 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 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 -- 3008.0730 3078.3794 3079.2698 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2885 6.3382 2.0285 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 0.01 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 0.01 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 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 15 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.54 16 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 17 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 18 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 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 -- 3164.4813 3165.4483 3179.5084 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6478 10.5156 46.0601 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 2 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 3 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 4 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 5 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 6 1 0.09 0.67 0.07 0.10 0.67 0.07 -0.02 -0.16 -0.02 7 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 8 1 -0.10 0.68 -0.07 0.09 -0.66 0.07 0.02 -0.16 0.02 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 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3189.8795 3220.1832 3226.9933 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8569 52.8152 86.2564 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 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.18 -0.02 0.00 -0.02 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 -0.28 -0.42 0.50 -0.27 -0.42 0.50 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 0.27 -0.42 -0.50 -0.27 0.42 0.50 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 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 1434.859202103.174382772.41564 X 0.99984 -0.00001 -0.01763 Y 0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25778 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.1 (Joules/Mol) 116.08847 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.45 239.39 270.59 (Kelvin) 319.08 347.38 489.67 564.42 643.90 708.42 790.83 839.09 864.11 975.29 1004.75 1053.64 1112.67 1151.49 1153.64 1265.64 1288.91 1401.38 1411.08 1414.18 1431.80 1523.28 1525.68 1541.45 1574.10 1581.97 1582.23 1676.84 1684.42 1700.65 1728.75 1732.42 1739.32 1784.68 1879.80 1921.74 2001.97 2001.99 2019.84 2026.12 2073.87 2129.43 2222.85 2406.34 2439.26 3020.51 3130.47 4295.54 4327.94 4429.10 4430.38 4552.98 4554.37 4574.60 4589.52 4633.12 4642.92 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340121D-68 -68.468366 -157.654239 Total V=0 0.421667D+17 16.624970 38.280408 Vib (Bot) 0.351723D-82 -82.453800 -189.856890 Vib (Bot) 1 0.330682D+01 0.519410 1.195987 Vib (Bot) 2 0.183220D+01 0.262972 0.605515 Vib (Bot) 3 0.180151D+01 0.255636 0.588623 Vib (Bot) 4 0.121263D+01 0.083728 0.192790 Vib (Bot) 5 0.106491D+01 0.027314 0.062894 Vib (Bot) 6 0.891274D+00 -0.049989 -0.115104 Vib (Bot) 7 0.811600D+00 -0.090658 -0.208748 Vib (Bot) 8 0.545470D+00 -0.263229 -0.606107 Vib (Bot) 9 0.456899D+00 -0.340180 -0.783293 Vib (Bot) 10 0.383947D+00 -0.415728 -0.957250 Vib (Bot) 11 0.336047D+00 -0.473600 -1.090504 Vib (Bot) 12 0.285607D+00 -0.544231 -1.253138 Vib (Bot) 13 0.260451D+00 -0.584274 -1.345341 Vib (Bot) 14 0.248472D+00 -0.604722 -1.392424 Vib (V=0) 0.436050D+03 2.639536 6.077757 Vib (V=0) 1 0.384441D+01 0.584829 1.346619 Vib (V=0) 2 0.239920D+01 0.380066 0.875133 Vib (V=0) 3 0.236960D+01 0.374676 0.862723 Vib (V=0) 4 0.181167D+01 0.258078 0.594247 Vib (V=0) 5 0.167645D+01 0.224391 0.516680 Vib (V=0) 6 0.152194D+01 0.182399 0.419988 Vib (V=0) 7 0.145325D+01 0.162342 0.373806 Vib (V=0) 8 0.123996D+01 0.093407 0.215077 Vib (V=0) 9 0.117732D+01 0.070893 0.163237 Vib (V=0) 10 0.113041D+01 0.053236 0.122580 Vib (V=0) 11 0.110243D+01 0.042353 0.097521 Vib (V=0) 12 0.107582D+01 0.031741 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015118 13.850321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002634 0.000000882 -0.000014035 2 1 0.000000056 -0.000000857 0.000000175 3 6 0.000010904 0.000005218 -0.000002370 4 1 -0.000000048 -0.000000260 0.000001677 5 6 -0.000004968 -0.000006671 0.000015479 6 1 -0.000000531 -0.000001877 -0.000003825 7 6 -0.000010562 0.000001062 -0.000001789 8 1 0.000002726 -0.000000567 -0.000002366 9 6 -0.000005190 -0.000000660 -0.000000879 10 1 -0.000002143 -0.000000504 0.000002563 11 6 -0.000013131 0.000020465 -0.000012806 12 1 0.000001910 -0.000001150 -0.000007256 13 6 0.000006620 0.000004058 0.000003822 14 1 0.000000742 0.000001725 0.000000546 15 1 -0.000000464 0.000001433 0.000000036 16 6 0.000006945 -0.000009385 0.000000456 17 1 -0.000000157 0.000002309 0.000001952 18 1 -0.000001296 -0.000002284 0.000000561 19 6 0.000002987 0.000003481 0.000005483 20 6 -0.000005196 -0.000018842 -0.000001610 21 8 0.000002533 0.000009277 -0.000003172 22 8 0.000000208 -0.000006750 -0.000000915 23 8 0.000010691 -0.000000105 0.000018273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020465 RMS 0.000006523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014717 RMS 0.000003028 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 --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05168 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17270 0.25171 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33623 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37825 0.38935 0.39522 0.40344 Eigenvalues --- 0.40586 0.44244 0.49745 0.53870 0.60799 Eigenvalues --- 0.67285 1.17464 1.18358 Eigenvectors required to have negative eigenvalues: R7 R10 R13 D58 D60 1 0.57043 0.57040 -0.14524 -0.13515 0.13512 R2 R3 R5 D10 D13 1 0.12683 -0.12594 -0.12594 -0.11273 0.11273 Angle between quadratic step and forces= 77.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015503 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64040 R3 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R6 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R7 4.08626 0.00000 0.00000 0.00006 0.00006 4.08632 R8 2.81669 0.00001 0.00000 0.00000 0.00000 2.81670 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08644 -0.00001 0.00000 -0.00012 -0.00012 4.08632 R11 2.81668 0.00001 0.00000 0.00001 0.00001 2.81670 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66166 -0.00001 0.00000 0.00000 0.00000 2.66166 R14 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R15 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R16 2.81427 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R19 2.87800 -0.00001 0.00000 -0.00002 -0.00002 2.87799 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R21 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R22 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R23 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 A1 2.10011 0.00000 0.00000 0.00001 0.00001 2.10013 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A5 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A8 1.68877 -0.00001 0.00000 -0.00016 -0.00016 1.68861 A9 2.09295 0.00000 0.00000 0.00007 0.00007 2.09302 A10 1.71109 0.00000 0.00000 0.00001 0.00001 1.71110 A11 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A12 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A13 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A14 1.68865 0.00000 0.00000 -0.00004 -0.00004 1.68861 A15 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A16 1.71113 0.00000 0.00000 -0.00003 -0.00003 1.71110 A17 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A18 1.65516 0.00000 0.00000 0.00004 0.00004 1.65520 A19 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A20 1.87754 0.00000 0.00000 0.00003 0.00003 1.87757 A21 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A22 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A23 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A24 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A25 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A26 1.54670 0.00000 0.00000 0.00001 0.00001 1.54671 A27 1.74558 0.00000 0.00000 0.00014 0.00014 1.74572 A28 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A29 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A30 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A31 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A32 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A33 1.98198 0.00000 0.00000 0.00002 0.00002 1.98199 A34 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A36 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A37 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A38 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A39 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A40 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A41 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A42 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A43 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A45 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A49 1.88432 0.00001 0.00000 0.00002 0.00002 1.88433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97270 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D3 2.97269 0.00000 0.00000 0.00004 0.00004 2.97273 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.01839 0.00000 0.00000 0.00006 0.00006 0.01845 D6 1.82219 0.00000 0.00000 -0.00003 -0.00003 1.82216 D7 -2.72326 0.00000 0.00000 -0.00013 -0.00013 -2.72339 D8 -2.95359 0.00000 0.00000 0.00002 0.00002 -2.95357 D9 -1.14979 0.00000 0.00000 -0.00007 -0.00007 -1.14986 D10 0.58795 0.00000 0.00000 -0.00017 -0.00017 0.58778 D11 2.95360 0.00000 0.00000 -0.00002 -0.00002 2.95357 D12 1.14982 0.00000 0.00000 0.00004 0.00004 1.14986 D13 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D14 -0.01839 0.00000 0.00000 -0.00006 -0.00006 -0.01845 D15 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D16 2.72341 0.00000 0.00000 -0.00002 -0.00002 2.72339 D17 1.00378 0.00000 0.00000 0.00025 0.00025 1.00402 D18 -3.05089 0.00000 0.00000 0.00024 0.00024 -3.05064 D19 -0.94315 0.00000 0.00000 0.00017 0.00017 -0.94299 D20 3.12709 0.00000 0.00000 0.00019 0.00019 3.12728 D21 -0.92757 0.00000 0.00000 0.00019 0.00019 -0.92739 D22 1.18016 0.00000 0.00000 0.00011 0.00011 1.18027 D23 -1.10694 0.00000 0.00000 0.00020 0.00020 -1.10674 D24 1.12158 0.00000 0.00000 0.00020 0.00020 1.12178 D25 -3.05387 0.00000 0.00000 0.00012 0.00012 -3.05374 D26 1.54454 0.00000 0.00000 0.00030 0.00030 1.54484 D27 -2.72245 0.00000 0.00000 0.00031 0.00031 -2.72214 D28 -0.56251 0.00000 0.00000 0.00031 0.00031 -0.56220 D29 -1.21147 0.00000 0.00000 0.00013 0.00013 -1.21134 D30 0.80472 0.00000 0.00000 0.00013 0.00013 0.80486 D31 2.96466 0.00000 0.00000 0.00013 0.00013 2.96480 D32 -2.98180 0.00000 0.00000 0.00012 0.00012 -2.98168 D33 -0.96561 0.00000 0.00000 0.00013 0.00013 -0.96548 D34 1.19433 0.00000 0.00000 0.00013 0.00013 1.19446 D35 3.05047 0.00000 0.00000 0.00018 0.00018 3.05064 D36 -1.00419 0.00000 0.00000 0.00017 0.00017 -1.00402 D37 0.94284 0.00000 0.00000 0.00015 0.00015 0.94299 D38 0.92720 0.00000 0.00000 0.00018 0.00018 0.92739 D39 -3.12745 0.00000 0.00000 0.00017 0.00017 -3.12728 D40 -1.18043 0.00000 0.00000 0.00016 0.00016 -1.18027 D41 -1.12197 0.00000 0.00000 0.00018 0.00018 -1.12178 D42 1.10656 0.00000 0.00000 0.00017 0.00017 1.10674 D43 3.05359 0.00000 0.00000 0.00016 0.00016 3.05374 D44 0.56207 0.00000 0.00000 0.00014 0.00014 0.56220 D45 2.72195 0.00000 0.00000 0.00019 0.00019 2.72214 D46 -1.54503 0.00000 0.00000 0.00018 0.00018 -1.54484 D47 -2.96497 0.00000 0.00000 0.00017 0.00017 -2.96480 D48 -0.80508 0.00000 0.00000 0.00023 0.00023 -0.80486 D49 1.21112 0.00000 0.00000 0.00022 0.00022 1.21134 D50 -1.19461 0.00000 0.00000 0.00016 0.00016 -1.19446 D51 0.96527 0.00000 0.00000 0.00021 0.00021 0.96548 D52 2.98148 0.00000 0.00000 0.00020 0.00020 2.98168 D53 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D54 -1.77205 0.00000 0.00000 -0.00024 -0.00024 -1.77228 D55 1.86273 0.00000 0.00000 -0.00008 -0.00008 1.86266 D56 1.77249 0.00000 0.00000 -0.00021 -0.00021 1.77228 D57 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D58 -2.64820 0.00000 0.00000 -0.00005 -0.00005 -2.64825 D59 -1.86243 0.00000 0.00000 -0.00023 -0.00023 -1.86265 D60 2.64848 0.00000 0.00000 -0.00023 -0.00023 2.64825 D61 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D62 1.20245 0.00000 0.00000 0.00009 0.00009 1.20254 D63 -1.94927 0.00000 0.00000 0.00005 0.00005 -1.94921 D64 -0.44417 0.00000 0.00000 0.00008 0.00008 -0.44409 D65 2.68730 0.00000 0.00000 0.00005 0.00005 2.68735 D66 -3.12588 0.00000 0.00000 0.00011 0.00011 -3.12578 D67 0.00558 0.00000 0.00000 0.00008 0.00008 0.00566 D68 -1.20255 0.00000 0.00000 0.00002 0.00002 -1.20254 D69 1.94913 0.00000 0.00000 0.00008 0.00008 1.94921 D70 3.12580 0.00000 0.00000 -0.00003 -0.00003 3.12578 D71 -0.00570 0.00000 0.00000 0.00004 0.00004 -0.00566 D72 0.44399 0.00000 0.00000 0.00010 0.00010 0.44409 D73 -2.68751 0.00000 0.00000 0.00016 0.00016 -2.68735 D74 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D75 -2.16093 0.00000 0.00000 -0.00032 -0.00032 -2.16125 D76 2.09134 0.00000 0.00000 -0.00031 -0.00031 2.09103 D77 -2.09074 0.00000 0.00000 -0.00029 -0.00029 -2.09103 D78 2.03123 0.00000 0.00000 -0.00033 -0.00033 2.03091 D79 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D80 2.16153 0.00000 0.00000 -0.00029 -0.00029 2.16125 D81 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D82 -2.03058 0.00000 0.00000 -0.00032 -0.00032 -2.03091 D83 0.00919 0.00000 0.00000 0.00001 0.00001 0.00921 D84 -3.12441 0.00000 0.00000 0.00006 0.00006 -3.12435 D85 -0.00915 0.00000 0.00000 -0.00006 -0.00006 -0.00921 D86 3.12443 0.00000 0.00000 -0.00008 -0.00008 3.12435 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-7.066044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.393 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,11) 2.1624 -DE/DX = 0.0 ! ! R8 R(5,13) 1.4905 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1625 -DE/DX = 0.0 ! ! R11 R(7,16) 1.4905 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R14 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1224 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3276 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7321 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2161 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3282 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2162 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7314 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9738 -DE/DX = 0.0 ! ! A8 A(1,5,11) 96.7595 -DE/DX = 0.0 ! ! A9 A(1,5,13) 119.9173 -DE/DX = 0.0 ! ! A10 A(6,5,11) 98.038 -DE/DX = 0.0 ! ! A11 A(6,5,13) 116.2565 -DE/DX = 0.0 ! ! A12 A(11,5,13) 94.8366 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9722 -DE/DX = 0.0 ! ! A14 A(3,7,9) 96.7523 -DE/DX = 0.0 ! ! A15 A(3,7,16) 119.9211 -DE/DX = 0.0 ! ! A16 A(8,7,9) 98.0405 -DE/DX = 0.0 ! ! A17 A(8,7,16) 116.2574 -DE/DX = 0.0 ! ! A18 A(9,7,16) 94.8338 -DE/DX = 0.0 ! ! A19 A(7,9,10) 88.6198 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5752 -DE/DX = 0.0 ! ! A21 A(7,9,20) 100.0229 -DE/DX = 0.0 ! ! A22 A(10,9,11) 126.1493 -DE/DX = 0.0 ! ! A23 A(10,9,20) 120.5081 -DE/DX = 0.0 ! ! A24 A(11,9,20) 106.9996 -DE/DX = 0.0 ! ! A25 A(5,11,9) 107.5782 -DE/DX = 0.0 ! ! A26 A(5,11,12) 88.6194 -DE/DX = 0.0 ! ! A27 A(5,11,19) 100.0141 -DE/DX = 0.0 ! ! A28 A(9,11,12) 126.1486 -DE/DX = 0.0 ! ! A29 A(9,11,19) 106.9971 -DE/DX = 0.0 ! ! A30 A(12,11,19) 120.5146 -DE/DX = 0.0 ! ! A31 A(5,13,14) 107.4554 -DE/DX = 0.0 ! ! A32 A(5,13,15) 110.0835 -DE/DX = 0.0 ! ! A33 A(5,13,16) 113.559 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4385 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.0793 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.9447 -DE/DX = 0.0 ! ! A37 A(7,16,13) 113.5601 -DE/DX = 0.0 ! ! A38 A(7,16,17) 110.0821 -DE/DX = 0.0 ! ! A39 A(7,16,18) 107.4566 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9426 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0799 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4391 -DE/DX = 0.0 ! ! A43 A(11,19,22) 134.7618 -DE/DX = 0.0 ! ! A44 A(11,19,23) 109.0192 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.2168 -DE/DX = 0.0 ! ! A46 A(9,20,21) 134.762 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.018 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.2179 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9633 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3232 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3227 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0535 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 104.404 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -156.0312 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2285 -DE/DX = 0.0 ! ! D9 D(3,1,5,11) -65.878 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 33.6868 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2286 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) 65.8801 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -33.6778 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0538 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -104.4023 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 156.0398 -DE/DX = 0.0 ! ! D17 D(1,5,11,9) 57.5121 -DE/DX = 0.0 ! ! D18 D(1,5,11,12) -174.8029 -DE/DX = 0.0 ! ! D19 D(1,5,11,19) -54.0387 -DE/DX = 0.0 ! ! D20 D(6,5,11,9) 179.169 -DE/DX = 0.0 ! ! D21 D(6,5,11,12) -53.1461 -DE/DX = 0.0 ! ! D22 D(6,5,11,19) 67.6182 -DE/DX = 0.0 ! ! D23 D(13,5,11,9) -63.4229 -DE/DX = 0.0 ! ! D24 D(13,5,11,12) 64.262 -DE/DX = 0.0 ! ! D25 D(13,5,11,19) -174.9737 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 88.4956 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -155.9849 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) -32.2296 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -69.4122 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 46.1073 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) 169.8626 -DE/DX = 0.0 ! ! D32 D(11,5,13,14) -170.8448 -DE/DX = 0.0 ! ! D33 D(11,5,13,15) -55.3253 -DE/DX = 0.0 ! ! D34 D(11,5,13,16) 68.4301 -DE/DX = 0.0 ! ! D35 D(3,7,9,10) 174.7789 -DE/DX = 0.0 ! ! D36 D(3,7,9,11) -57.5358 -DE/DX = 0.0 ! ! D37 D(3,7,9,20) 54.0205 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 53.1249 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -179.1898 -DE/DX = 0.0 ! ! D40 D(8,7,9,20) -67.6335 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -64.284 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 63.4013 -DE/DX = 0.0 ! ! D43 D(16,7,9,20) 174.9576 -DE/DX = 0.0 ! ! D44 D(3,7,16,13) 32.204 -DE/DX = 0.0 ! ! D45 D(3,7,16,17) 155.9563 -DE/DX = 0.0 ! ! D46 D(3,7,16,18) -88.5235 -DE/DX = 0.0 ! ! D47 D(8,7,16,13) -169.8802 -DE/DX = 0.0 ! ! D48 D(8,7,16,17) -46.128 -DE/DX = 0.0 ! ! D49 D(8,7,16,18) 69.3922 -DE/DX = 0.0 ! ! D50 D(9,7,16,13) -68.4462 -DE/DX = 0.0 ! ! D51 D(9,7,16,17) 55.3061 -DE/DX = 0.0 ! ! D52 D(9,7,16,18) 170.8263 -DE/DX = 0.0 ! ! D53 D(7,9,11,5) 0.0136 -DE/DX = 0.0 ! ! D54 D(7,9,11,12) -101.5307 -DE/DX = 0.0 ! ! D55 D(7,9,11,19) 106.7266 -DE/DX = 0.0 ! ! D56 D(10,9,11,5) 101.5565 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0121 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) -151.7305 -DE/DX = 0.0 ! ! D59 D(20,9,11,5) -106.7092 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) 151.7465 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.0038 -DE/DX = 0.0 ! ! D62 D(7,9,20,21) 68.8954 -DE/DX = 0.0 ! ! D63 D(7,9,20,23) -111.6847 -DE/DX = 0.0 ! ! D64 D(10,9,20,21) -25.449 -DE/DX = 0.0 ! ! D65 D(10,9,20,23) 153.9709 -DE/DX = 0.0 ! ! D66 D(11,9,20,21) -179.1 -DE/DX = 0.0 ! ! D67 D(11,9,20,23) 0.3199 -DE/DX = 0.0 ! ! D68 D(5,11,19,22) -68.9013 -DE/DX = 0.0 ! ! D69 D(5,11,19,23) 111.6771 -DE/DX = 0.0 ! ! D70 D(9,11,19,22) 179.0952 -DE/DX = 0.0 ! ! D71 D(9,11,19,23) -0.3264 -DE/DX = 0.0 ! ! D72 D(12,11,19,22) 25.4387 -DE/DX = 0.0 ! ! D73 D(12,11,19,23) -153.9829 -DE/DX = 0.0 ! ! D74 D(5,13,16,7) 0.0159 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) -123.8123 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) 119.8252 -DE/DX = 0.0 ! ! D77 D(14,13,16,7) -119.7907 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 116.3811 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 0.0186 -DE/DX = 0.0 ! ! D80 D(15,13,16,7) 123.8468 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) 0.0186 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -116.3439 -DE/DX = 0.0 ! ! D83 D(11,19,23,20) 0.5267 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -179.0155 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5243 -DE/DX = 0.0 ! ! 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:32:52 2015.